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

User:   lacmarco@node253.cluster
Date:   Mon Mar 27 10:18:55 2023
Arch:   x86_64
Pid:    54381
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: -9041063.528220

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.55 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  371 bands from LCAO basis set

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     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 Pd     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 Au     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 Au     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 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 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 10:20:52  -153.698750
iter:   2 10:21:31  -143.241615  -1.25  -1.20
iter:   3 10:22:11  -136.892556  -1.59  -1.27
iter:   4 10:22:50  -162.177308  -0.71  -1.31
iter:   5 10:23:30  -125.558507  -1.05  -1.32
iter:   6 10:24:10  -120.985720  -2.05  -1.74
iter:   7 10:24:54  -119.020150  -2.00  -1.82
iter:   8 10:25:45  -119.337231  -2.12  -1.96
iter:   9 10:26:39  -118.658973  -2.70  -2.03
iter:  10 10:27:34  -118.455758  -3.23  -2.11
iter:  11 10:28:28  -118.243597  -3.07  -2.18
iter:  12 10:29:21  -118.106332  -3.22  -2.34
iter:  13 10:30:19  -118.020563c -3.22  -2.51
iter:  14 10:31:14  -117.975503c -3.73  -2.69
iter:  15 10:32:08  -117.956309c -3.70  -2.86
iter:  16 10:33:01  -117.954214c -4.18  -3.07
iter:  17 10:33:53  -117.962605c -4.48  -3.18
iter:  18 10:34:48  -117.950496c -4.82  -3.04
iter:  19 10:35:43  -117.949760c -5.43  -3.33
iter:  20 10:36:32  -117.949844c -5.40  -3.40
iter:  21 10:37:15  -117.950232c -5.35  -3.47
iter:  22 10:37:59  -117.949998c -5.86  -3.61
iter:  23 10:38:44  -117.949785c -5.78  -3.78
iter:  24 10:39:29  -117.949733c -6.62  -3.87
iter:  25 10:40:13  -117.949669c -6.65  -3.97
iter:  26 10:40:58  -117.949599c -6.42  -4.04c
iter:  27 10:41:44  -117.949648c -6.95  -4.23c
iter:  28 10:42:29  -117.949660c -7.16  -4.31c
iter:  29 10:43:14  -117.949670c -7.09  -4.42c
iter:  30 10:43:59  -117.949683c -7.16  -4.54c
iter:  31 10:44:45  -117.949617c -7.31  -4.25c
iter:  32 10:45:31  -117.949607c -8.10c -4.69c

Converged after 32 iterations.

Dipole moment: (-5.364109, 0.050737, 0.046388) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -194.659404
Potential:      +22.678586
External:        +0.000000
XC:             +57.960810
Entropy (-ST):   -2.222857
Local:           -2.818170
--------------------------
Free energy:   -119.061036
Extrapolated:  -117.949607

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39485    1.48832
  0   304     -0.35922    1.34139
  0   305     -0.33349    1.22322
  0   306     -0.32054    1.16089

  1   303     -0.30445    1.08164
  1   304     -0.29475    1.03335
  1   305     -0.27633    0.94128
  1   306     -0.24286    0.77765


Fermi level: -0.28808

No gap

Forces in eV/Ang:
  0 Pd   -0.01226    0.18031    0.13572
  1 Pd   -0.08686    0.09165    0.21533
  2 Pd    0.13035   -0.13400   -0.03315
  3 Pd   -0.25134    0.16733    0.07932
  4 Pd   -0.00618   -0.01212    0.03138
  5 Pd   -0.13253    0.02132   -0.11144
  6 Pd   -0.02938   -0.28554    0.02711
  7 Pd   -0.11292    0.01135    0.29130
  8 Pd    0.06811    0.07521   -0.19052
  9 Pd   -0.00134   -0.24455    0.07331
 10 Pd    0.11912   -0.14486    0.05090
 11 Au   -0.12435   -0.13220   -0.32114
 12 Pd    0.12945    0.11698    0.22110
 13 Pd    0.00090   -0.17194   -0.01090
 14 Pd    0.12690    0.00945   -0.13259
 15 Pd   -0.13263   -0.02347   -0.10919
 16 Pd    0.13337    0.27728   -0.10276
 17 Au    0.00192   -0.01928   -0.01220
 18 Pd   -0.04421   -0.06993    0.23019
 19 Pd   -0.00236    0.24991    0.07565
 20 Au    0.00950    0.00021   -0.53581
 21 Au    0.00672    0.25015   -0.39308
 22 Pd    0.08026   -0.04314    0.07695
 23 Pd   -0.12300    0.13793   -0.04724
 24 Pd    0.26467    0.15994    0.05520
 25 Au    0.00323   -0.01257    0.03161
 26 Pd    0.12773   -0.11485   -0.01193
 27 Pd    0.03555   -0.17174    0.15369
 28 Pd    0.11773    0.15517    0.07718
 29 Pd   -0.07751    0.08649   -0.17435
 30 Pd   -0.00244   -0.15404   -0.12380
 31 Pd   -0.12036   -0.15311    0.01937
 32 Au    0.12249    0.05201   -0.49925
 33 Pd   -0.12497   -0.14113    0.19667
 34 Au    0.00141   -0.22142    0.03915
 35 Pd   -0.11533    0.00782   -0.09682
 36 Pd    0.13453    0.12139    0.03002
 37 Pd   -0.13323    0.15268    0.02795
 38 Au   -0.00320   -0.21236    0.05741
 39 Pd    0.03571   -0.06785    0.26076
 40 Au   -0.00185    0.20625    0.45769

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986983    0.018031   10.013572    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984971    2.014612   10.021533    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001244    1.992048   12.002133    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968523    0.016733   12.013380    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987592   -0.001212   14.014033    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980405    2.007580   13.999752    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985272    1.976893   16.019054    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982365    0.001135   16.045473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995020    0.007521   18.002738    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993524    1.980993   18.029122    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000122    3.996409   10.005090    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981222    6.003123    9.967886    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001155    6.028041   12.027557    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993747    3.993701   12.004358    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000900    4.011841   13.997636    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980394    6.013996   13.999977    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001547    6.044071   16.006067    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993849    4.008967   16.015123    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983788    4.003903   18.044810    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993421    6.041334   18.029355    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994607    4.010916   19.973657    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999776    0.025015    9.960692    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990788    2.001133   10.007695    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986804    2.019241   12.000724    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.009229    0.015994   12.010968    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999428   -0.001257   14.014056    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995535    1.993963   14.009702    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002659    1.988274   16.031712    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994535    0.015517   16.024061    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.991353    0.008649   18.004356    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982518    1.990043   18.009410    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987069    3.995584   10.001937    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.995011    6.021544    9.950075    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986608    6.002230   12.025115    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982903    3.988753   12.009363    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987572    4.011677   14.001213    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996215    6.028481   14.013897    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985782    6.031610   16.019138    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982442    3.989659   16.022083    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.002675    4.004111   18.047866    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982577    6.036968   18.067559    ( 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 10:46:38  -122.657897  -1.67
iter:   2 10:47:23  -150.388661  -1.35  -1.88
iter:   3 10:48:08  -120.839699  -1.92  -1.49
iter:   4 10:48:53  -118.387549  -2.31  -2.06
iter:   5 10:49:38  -118.282421  -3.29  -2.46
iter:   6 10:50:23  -118.305932c -3.30  -2.54
iter:   7 10:51:09  -118.139106c -3.89  -2.47
iter:   8 10:51:53  -118.117809c -3.66  -2.82
iter:   9 10:52:37  -118.113985c -4.16  -3.01
iter:  10 10:53:21  -118.112558c -4.74  -3.12
iter:  11 10:54:07  -118.110826c -5.06  -3.17
iter:  12 10:54:53  -118.112402c -4.78  -3.25
iter:  13 10:55:41  -118.112005c -5.09  -3.29
iter:  14 10:56:28  -118.109782c -5.53  -3.35
iter:  15 10:57:12  -118.109697c -5.41  -3.57
iter:  16 10:58:00  -118.109588c -5.56  -3.74
iter:  17 10:58:50  -118.109400c -5.96  -3.84
iter:  18 10:59:40  -118.109273c -6.17  -3.86
iter:  19 11:00:30  -118.109708c -6.23  -3.94
iter:  20 11:01:19  -118.109186c -6.21  -3.73
iter:  21 11:02:09  -118.109133c -6.53  -4.05c
iter:  22 11:02:59  -118.109130c -6.77  -4.16c
iter:  23 11:03:49  -118.109128c -7.03  -4.24c
iter:  24 11:04:38  -118.109153c -6.71  -4.34c
iter:  25 11:05:28  -118.109200c -7.26  -4.53c
iter:  26 11:06:17  -118.109166c -7.10  -4.37c
iter:  27 11:07:07  -118.109138c -7.42c -4.49c

Converged after 27 iterations.

Dipole moment: (-5.047123, -4.780560, 0.051148) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -200.106885
Potential:      +27.312622
External:        +0.000000
XC:             +58.642282
Entropy (-ST):   -2.228556
Local:           -2.842880
--------------------------
Free energy:   -119.223416
Extrapolated:  -118.109138

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39793    1.48102
  0   304     -0.36014    1.32332
  0   305     -0.34045    1.23260
  0   306     -0.32633    1.16480

  1   303     -0.31222    1.09546
  1   304     -0.29345    1.00190
  1   305     -0.28048    0.93716
  1   306     -0.24845    0.78052


Fermi level: -0.29307

No gap

Forces in eV/Ang:
  0 Pd    0.01746    0.05973    0.01518
  1 Pd   -0.05163    0.02702    0.03794
  2 Pd    0.01241    0.01007    0.03692
  3 Pd    0.06359   -0.04006   -0.06437
  4 Pd    0.03922    0.02302    0.05513
  5 Pd   -0.01882   -0.03443    0.06844
  6 Pd    0.06524    0.00893   -0.00711
  7 Pd    0.01554    0.03513   -0.00260
  8 Pd    0.00533    0.02499    0.02249
  9 Pd   -0.01424   -0.13111    0.04030
 10 Pd    0.01854   -0.05105    0.06054
 11 Au   -0.01898    0.00654   -0.12267
 12 Pd   -0.01858   -0.01798   -0.05614
 13 Pd   -0.03722    0.01901   -0.04354
 14 Pd   -0.00374   -0.02136    0.01615
 15 Pd   -0.01091    0.03283   -0.00675
 16 Pd   -0.04319   -0.02327    0.04444
 17 Au   -0.02220   -0.04751    0.11860
 18 Pd   -0.11428   -0.01089   -0.00429
 19 Pd   -0.01375    0.13617    0.03129
 20 Au    0.00176    0.00223   -0.25798
 21 Au   -0.02503    0.02816   -0.09489
 22 Pd    0.05402   -0.01700    0.00686
 23 Pd   -0.02630   -0.08480    0.01310
 24 Pd   -0.04823   -0.03497   -0.07316
 25 Au   -0.04860    0.02938   -0.03271
 26 Pd    0.02690   -0.02211    0.00133
 27 Pd   -0.06119   -0.01650   -0.00428
 28 Pd   -0.00346   -0.05833    0.02786
 29 Pd   -0.01370    0.03045   -0.02562
 30 Pd    0.01050   -0.09543    0.02071
 31 Pd   -0.02745   -0.02502    0.00136
 32 Au    0.02979    0.00375   -0.12583
 33 Pd    0.00389    0.06639   -0.13100
 34 Au    0.04970    0.08222   -0.05969
 35 Pd    0.00501   -0.02132    0.07391
 36 Pd    0.02403   -0.02220    0.05897
 37 Pd    0.03962   -0.01512    0.05120
 38 Au    0.02248    0.11059    0.06894
 39 Pd    0.11654   -0.00931    0.04385
 40 Au    0.00794    0.06168    0.16571

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988769    0.027627   10.017422    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.977759    2.019112   10.029212    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004697    1.991084   12.005794    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.971779    0.014824   12.007335    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991937    0.001205   14.020770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976192    2.004015   14.005754    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992200    1.973421   16.018674    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982352    0.005292   16.049753    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996693    0.011533   18.002293    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991890    1.962302   18.034837    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004093    3.988352   10.012746    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.977119    6.001787    9.948949    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001083    6.027841   12.024671    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.989545    3.993155   11.999254    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002469    4.009570   13.997382    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977076    6.017346   13.997498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998749    6.045790   16.009486    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991364    4.003283   16.028365    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.970150    4.001571   18.047939    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991826    6.060682   18.034087    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994955    4.011172   19.936022    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.997047    0.032133    9.943771    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.998167    1.998531   10.009680    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.981894    2.011801   12.001466    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.007923    0.014545   12.003549    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.993974    0.001873   14.010847    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000588    1.989655   14.009665    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996287    1.983708   16.033640    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995992    0.011346   16.028428    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988584    0.013456   17.998716    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983669    1.976816   18.009812    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.982070    3.990345   10.002395    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.000309    6.022786    9.927982    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985086    6.007533   12.013366    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.988555    3.994589   12.003217    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986328    4.009385   14.008064    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.001050    6.027874   14.021048    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988177    6.032296   16.025376    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984938    3.998850   16.030793    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.016436    4.001991   18.056928    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983448    6.047193   18.093515    ( 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 11:08:20  -119.092206  -2.46
iter:   2 11:09:09  -127.317953  -2.00  -2.23
iter:   3 11:09:58  -118.656771  -2.44  -1.79
iter:   4 11:10:46  -118.176624  -3.12  -2.42
iter:   5 11:11:35  -118.161585  -3.88  -2.95
iter:   6 11:12:24  -118.159452c -4.39  -3.00
iter:   7 11:13:12  -118.149842c -4.77  -3.12
iter:   8 11:14:01  -118.146688c -4.67  -3.26
iter:   9 11:14:48  -118.146523c -5.26  -3.53
iter:  10 11:15:33  -118.146630c -5.62  -3.63
iter:  11 11:16:19  -118.146452c -5.79  -3.66
iter:  12 11:17:05  -118.146549c -5.74  -3.76
iter:  13 11:17:51  -118.146525c -6.23  -3.96
iter:  14 11:18:37  -118.146465c -6.24  -4.05c
iter:  15 11:19:23  -118.146224c -6.32  -4.06c
iter:  16 11:20:09  -118.146169c -6.96  -4.22c
iter:  17 11:20:54  -118.146135c -7.08  -4.35c
iter:  18 11:21:39  -118.146110c -6.97  -4.42c
iter:  19 11:22:24  -118.146075c -7.37  -4.50c
iter:  20 11:23:09  -118.146092c -7.81c -4.80c

Converged after 20 iterations.

Dipole moment: (-4.831203, -6.032991, 0.049971) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -201.820328
Potential:      +28.688339
External:        +0.000000
XC:             +58.940698
Entropy (-ST):   -2.226069
Local:           -2.841767
--------------------------
Free energy:   -119.259127
Extrapolated:  -118.146092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39953    1.47471
  0   304     -0.36253    1.31956
  0   305     -0.34271    1.22798
  0   306     -0.32905    1.16227

  1   303     -0.31788    1.10746
  1   304     -0.29725    1.00473
  1   305     -0.28266    0.93187
  1   306     -0.24766    0.76149


Fermi level: -0.29630

No gap

Forces in eV/Ang:
  0 Pd    0.01833    0.01296   -0.00081
  1 Pd   -0.01670   -0.00131   -0.00331
  2 Pd   -0.01969   -0.00588    0.07216
  3 Pd    0.03870   -0.05882   -0.05416
  4 Pd    0.00688   -0.01532   -0.00925
  5 Pd    0.01272    0.00712    0.02363
  6 Pd   -0.01750    0.05250    0.01184
  7 Pd    0.02103   -0.03045   -0.05466
  8 Pd   -0.01644    0.00415    0.04941
  9 Pd   -0.01047   -0.06000    0.03159
 10 Pd   -0.00503   -0.00857    0.01179
 11 Au   -0.01127    0.01931   -0.06902
 12 Pd   -0.01867    0.01350   -0.06056
 13 Pd    0.02293    0.05477    0.02326
 14 Pd   -0.00447   -0.00279    0.04151
 15 Pd    0.02262   -0.01702    0.03040
 16 Pd   -0.00497   -0.04079    0.06233
 17 Au   -0.00049    0.02882    0.10907
 18 Pd   -0.09554   -0.00642   -0.03371
 19 Pd   -0.01044    0.07188   -0.01133
 20 Au   -0.00727    0.00468   -0.11674
 21 Au   -0.01453    0.00199   -0.06222
 22 Pd    0.01569    0.00144    0.01394
 23 Pd    0.02696   -0.00884    0.01418
 24 Pd   -0.04809   -0.06113   -0.03330
 25 Au    0.01403   -0.03324   -0.00320
 26 Pd   -0.01233    0.02029    0.01434
 27 Pd    0.01893    0.04085   -0.01555
 28 Pd   -0.02552   -0.04223   -0.01078
 29 Pd    0.01467    0.00325    0.01937
 30 Pd    0.00742   -0.04886   -0.00344
 31 Pd    0.00414   -0.01070    0.02037
 32 Au    0.01159    0.00428   -0.06073
 33 Pd    0.02609    0.02590   -0.09506
 34 Au   -0.04500    0.05565   -0.00878
 35 Pd    0.01418    0.00078    0.01606
 36 Pd   -0.02713   -0.00067   -0.00859
 37 Pd    0.01171   -0.02420    0.03097
 38 Au   -0.00101    0.01579    0.03856
 39 Pd    0.10830   -0.00792   -0.02686
 40 Au    0.00269    0.04779    0.10869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992605    0.036668   10.020788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.970365    2.022183   10.034974    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004600    1.988014   12.019429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.976934    0.005910   11.996139    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995153   -0.000357   14.022868    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974708    2.003735   14.011365    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992266    1.977221   16.020820    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984566    0.002294   16.046050    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995534    0.015096   18.008183    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989300    1.940068   18.043865    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006603    3.981232   10.019097    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.971718    6.002833    9.924150    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999426    6.031430   12.015627    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991392    4.000125   12.000576    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003994    4.008099   14.002717    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977708    6.015816   14.000140    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998131    6.043021   16.020505    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990090    4.005164   16.053193    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.946748    3.998508   18.046497    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989247    6.085316   18.035380    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994006    4.012094   19.891429    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.993329    0.038936    9.920253    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.005394    1.996988   10.013933    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982599    2.008313   12.003671    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.002285    0.005375   11.994933    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.993726   -0.002387   14.009114    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.002491    1.989622   14.011938    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996808    1.986356   16.033780    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993781    0.003997   16.029656    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988794    0.017389   17.997163    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985462    1.960222   18.007947    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978892    3.984142   10.006306    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.006327    6.024739    9.900921    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987276    6.012834   11.993846    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.983700    4.004237   11.999191    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986749    4.008491   14.012981    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000416    6.028911   14.023443    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989744    6.030348   16.034012    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.985949    4.003486   16.042277    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041959    3.998801   18.059913    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984308    6.062759   18.130105    ( 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 11:24:16  -119.371180  -2.35
iter:   2 11:25:03  -131.939285  -1.82  -2.16
iter:   3 11:25:44  -119.159194  -2.30  -1.70
iter:   4 11:26:26  -118.239064  -2.92  -2.30
iter:   5 11:27:08  -118.192352  -3.64  -2.85
iter:   6 11:27:49  -118.192539c -4.35  -2.98
iter:   7 11:28:31  -118.178728c -4.68  -3.06
iter:   8 11:29:14  -118.175762c -4.58  -3.24
iter:   9 11:29:55  -118.174944c -5.08  -3.42
iter:  10 11:30:38  -118.174712c -5.59  -3.57
iter:  11 11:31:20  -118.174564c -5.51  -3.64
iter:  12 11:32:03  -118.174906c -5.59  -3.76
iter:  13 11:32:45  -118.174725c -6.01  -3.77
iter:  14 11:33:30  -118.174728c -6.53  -4.01c
iter:  15 11:34:27  -118.174519c -6.24  -3.94
iter:  16 11:35:26  -118.174347c -6.30  -4.16c
iter:  17 11:36:24  -118.174241c -6.74  -4.14c
iter:  18 11:37:22  -118.174201c -6.93  -4.26c
iter:  19 11:38:20  -118.174210c -6.81  -4.34c
iter:  20 11:39:18  -118.174199c -7.43c -4.51c

Converged after 20 iterations.

Dipole moment: (-4.551802, -5.499989, 0.046299) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -203.985072
Potential:      +30.422306
External:        +0.000000
XC:             +59.340294
Entropy (-ST):   -2.220355
Local:           -2.841550
--------------------------
Free energy:   -119.284377
Extrapolated:  -118.174199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40433    1.46985
  0   304     -0.36998    1.32581
  0   305     -0.34828    1.22571
  0   306     -0.33337    1.15386

  1   303     -0.32732    1.12422
  1   304     -0.30413    1.00887
  1   305     -0.28778    0.92729
  1   306     -0.24959    0.74216


Fermi level: -0.30235

No gap

Forces in eV/Ang:
  0 Pd   -0.00003   -0.00646   -0.02329
  1 Pd    0.01167   -0.00623   -0.00546
  2 Pd   -0.02963    0.01221    0.04107
  3 Pd    0.03375   -0.02360    0.00551
  4 Pd   -0.01524   -0.03973   -0.01725
  5 Pd    0.04415    0.01901    0.01040
  6 Pd   -0.01407    0.00139    0.01090
  7 Pd   -0.00157   -0.00058   -0.05444
  8 Pd   -0.01932   -0.00210    0.03214
  9 Pd    0.00317    0.00287   -0.02265
 10 Pd   -0.02112    0.01550    0.00251
 11 Au    0.00345   -0.00093   -0.01804
 12 Pd   -0.00600   -0.01509   -0.02139
 13 Pd    0.01784    0.04481    0.03298
 14 Pd   -0.01135    0.03985    0.02565
 15 Pd    0.02374   -0.03953    0.02455
 16 Pd   -0.02582   -0.01254    0.03358
 17 Au    0.02625    0.01287    0.05128
 18 Pd   -0.03637   -0.00019    0.00149
 19 Pd    0.00356   -0.00146   -0.00081
 20 Au   -0.00787    0.01643    0.00202
 21 Au    0.00246   -0.00173   -0.01789
 22 Pd   -0.00933    0.01292    0.01914
 23 Pd    0.02387   -0.00903    0.00789
 24 Pd   -0.03268   -0.02411   -0.00501
 25 Au    0.01519   -0.02475   -0.00141
 26 Pd   -0.03316    0.01421    0.00151
 27 Pd    0.00788    0.02181   -0.01613
 28 Pd    0.00146   -0.02687   -0.02116
 29 Pd    0.02046   -0.00578    0.03956
 30 Pd   -0.00068   -0.01694    0.01709
 31 Pd    0.00926    0.00517   -0.00697
 32 Au   -0.00263   -0.00206   -0.00854
 33 Pd    0.00384    0.00962   -0.04272
 34 Au   -0.00999    0.01777    0.02534
 35 Pd   -0.00314    0.02978    0.00801
 36 Pd   -0.01373   -0.02271   -0.01996
 37 Pd    0.02284   -0.02530    0.02376
 38 Au   -0.01682    0.02153   -0.03704
 39 Pd    0.04272   -0.00335   -0.02336
 40 Au   -0.00428    0.02173    0.02570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993467    0.039084   10.019175    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.969437    2.022722   10.036778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001521    1.988649   12.027463    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982064    0.001466   11.994306    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.994313   -0.005446   14.021997    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979289    2.005696   14.014242    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991359    1.976926   16.022597    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984484    0.002321   16.039627    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993224    0.016147   18.012846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989045    1.933567   18.043408    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005109    3.980599   10.021665    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.970413    6.002410    9.914312    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998648    6.030310   12.011429    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993426    4.006635   12.004327    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003280    4.012711   14.006601    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980130    6.010863   14.003173    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994592    6.041786   16.026946    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992929    4.006310   16.065807    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936123    3.997491   18.047391    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989048    6.092506   18.036319    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992899    4.014409   19.877786    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.992658    0.041397    9.910772    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.006605    1.997943   10.017568    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984848    2.005826   12.005060    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.997513    0.000869   11.991927    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.994896   -0.005893   14.008264    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999506    1.990601   14.012483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997105    1.988607   16.032324    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994061   -0.000950   16.027903    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.990919    0.018162   18.000850    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985830    1.953066   18.009628    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978596    3.982703   10.006168    ( 0.0000,  0.0000,  0.0000)
  32 Au     1.008004    6.025088    9.891101    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987653    6.015396   11.983843    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982385    4.008479   12.001022    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985987    4.011890   14.015583    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999504    6.026331   14.022326    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993001    6.027181   16.039465    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984284    4.007861   16.040754    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.053761    3.997389   18.059229    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984016    6.070060   18.144190    ( 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 11:40:40  -118.261113  -3.00
iter:   2 11:41:27  -119.111149  -3.14  -2.75
iter:   3 11:42:14  -118.208451  -3.46  -2.23
iter:   4 11:43:01  -118.187044  -4.36  -3.05
iter:   5 11:43:49  -118.184653c -5.03  -3.34
iter:   6 11:44:36  -118.182724c -4.83  -3.43
iter:   7 11:45:22  -118.182451c -5.41  -3.64
iter:   8 11:46:10  -118.182562c -5.81  -3.74
iter:   9 11:46:57  -118.182740c -6.09  -3.82
iter:  10 11:47:42  -118.182436c -6.04  -3.76
iter:  11 11:48:28  -118.182429c -6.16  -4.04c
iter:  12 11:49:14  -118.182435c -6.70  -4.15c
iter:  13 11:50:01  -118.182359c -6.68  -4.21c
iter:  14 11:50:48  -118.182304c -6.69  -4.38c
iter:  15 11:51:35  -118.182319c -7.31  -4.50c
iter:  16 11:52:21  -118.182262c -7.23  -4.42c
iter:  17 11:53:08  -118.182256c -7.45c -4.64c

Converged after 17 iterations.

Dipole moment: (-4.449439, -4.767209, 0.046165) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -205.346238
Potential:      +31.569125
External:        +0.000000
XC:             +59.537292
Entropy (-ST):   -2.216647
Local:           -2.834111
--------------------------
Free energy:   -119.290580
Extrapolated:  -118.182256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.40656    1.46912
  0   304     -0.37375    1.33183
  0   305     -0.35147    1.22934
  0   306     -0.33502    1.15012

  1   303     -0.33134    1.13209
  1   304     -0.30696    1.01095
  1   305     -0.28981    0.92534
  1   306     -0.25030    0.73420


Fermi level: -0.30477

No gap

Forces in eV/Ang:
  0 Pd    0.00090   -0.00352   -0.00513
  1 Pd    0.00530    0.00271    0.01582
  2 Pd    0.00595   -0.00206    0.01896
  3 Pd   -0.00459   -0.00396    0.00616
  4 Pd   -0.00538   -0.02085   -0.02363
  5 Pd    0.00751    0.01851   -0.00604
  6 Pd   -0.01795    0.00193   -0.01441
  7 Pd   -0.00003   -0.01365   -0.01632
  8 Pd   -0.00553   -0.00836    0.01603
  9 Pd    0.00668    0.00791   -0.02157
 10 Pd   -0.00665    0.00893   -0.00055
 11 Au    0.00278   -0.00308   -0.00336
 12 Pd    0.00890    0.00546   -0.01490
 13 Pd    0.00817    0.00468    0.00390
 14 Pd    0.01133    0.00866    0.02546
 15 Pd    0.01045   -0.01163    0.01765
 16 Pd   -0.00684   -0.00086    0.02138
 17 Au   -0.00527    0.00687    0.01220
 18 Pd   -0.02976    0.00356    0.00331
 19 Pd    0.00389    0.00654   -0.00675
 20 Au   -0.00018    0.01132    0.01754
 21 Au    0.00430   -0.00249   -0.01021
 22 Pd   -0.00978    0.01107    0.01332
 23 Pd    0.00454    0.00859   -0.00137
 24 Pd   -0.00168   -0.01243   -0.00686
 25 Au    0.01120   -0.02886    0.00797
 26 Pd   -0.01431    0.00170    0.00442
 27 Pd    0.02282   -0.00976   -0.00528
 28 Pd   -0.00481   -0.00723   -0.01071
 29 Pd    0.00822   -0.00544    0.01629
 30 Pd   -0.00588    0.00304   -0.00114
 31 Pd    0.00524    0.00345   -0.01062
 32 Au   -0.00695   -0.00116    0.00329
 33 Pd    0.00015    0.00111   -0.02361
 34 Au   -0.01540    0.00191    0.01216
 35 Pd   -0.00468    0.02085   -0.01000
 36 Pd   -0.01405    0.00102   -0.02280
 37 Pd    0.01280    0.01408    0.01767
 38 Au    0.00253   -0.01036   -0.01322
 39 Pd    0.02542   -0.00189    0.00520
 40 Au   -0.00349    0.00156    0.00733

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.812    13.812   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.226    74.226   1.3% ||
Hamiltonian:                                10.303     0.064   0.0% |
 Atomic:                                     2.035     1.122   0.0% |
  XC Correction:                             0.913     0.913   0.0% |
 Calculate atomic Hamiltonians:              5.037     5.037   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.038     0.038   0.0% |
 XC 3D grid:                                 3.127     3.127   0.1% |
LCAO initialization:                        66.847     0.476   0.0% |
 LCAO eigensolver:                           6.777     0.001   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.404     0.404   0.0% |
  Potential matrix:                          6.257     6.257   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              58.032    58.032   1.0% |
 Set positions (LCAO WFS):                   1.562     0.368   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.822     0.822   0.0% |
  ST tci:                                    0.290     0.290   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.681     0.681   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5471.114   173.569   3.1% ||
 Davidson:                                4676.313   973.396  17.2% |------|
  Apply H:                                 427.310   418.837   7.4% |--|
   HMM T:                                    8.473     8.473   0.1% |
  Subspace diag:                           790.986     0.034   0.0% |
   calc_h_matrix:                          560.433   132.131   2.3% ||
    Apply H:                               428.302   419.496   7.4% |--|
     HMM T:                                  8.806     8.806   0.2% |
   diagonalize:                             18.936    18.936   0.3% |
   rotate_psi:                             211.584   211.584   3.7% ||
  calc. matrices:                         1682.076   837.969  14.8% |-----|
   Apply H:                                844.107   827.276  14.6% |-----|
    HMM T:                                  16.831    16.831   0.3% |
  diagonalize:                             399.641   399.641   7.1% |--|
  rotate_psi:                              402.903   402.903   7.1% |--|
 Density:                                  371.131     0.007   0.0% |
  Atomic density matrices:                   1.511     1.511   0.0% |
  Mix:                                     143.111   143.111   2.5% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          226.392   226.385   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              232.254     1.402   0.0% |
  Atomic:                                   45.178    24.560   0.4% |
   XC Correction:                           20.618    20.618   0.4% |
  Calculate atomic Hamiltonians:           114.075   114.075   2.0% ||
  Communicate:                               0.843     0.843   0.0% |
  Poisson:                                   0.871     0.871   0.0% |
  XC 3D grid:                               69.886    69.886   1.2% |
 Orthonormalize:                            17.847     0.002   0.0% |
  calc_s_matrix:                             2.823     2.823   0.0% |
  inverse-cholesky:                          0.259     0.259   0.0% |
  projections:                              10.053    10.053   0.2% |
  rotate_psi_s:                              4.710     4.710   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.088    31.088   0.5% |
-------------------------------------------------------------------
Total:                                              5668.101 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 11:53:23 2023
