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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    547
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 ...

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

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

Reference energy: -8282309.293808

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: 181.83 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:48  -153.995820
iter:   2 11:18:40  -148.946612  -1.24  -1.20
iter:   3 11:19:32  -155.172758  -1.51  -1.25
iter:   4 11:20:24  -139.844511  -1.56  -1.22
iter:   5 11:21:16  -133.009715  -0.66  -1.30
iter:   6 11:22:08  -126.704331  -1.28  -1.58
iter:   7 11:23:00  -121.790670  -2.03  -1.79
iter:   8 11:23:52  -119.744939  -1.90  -1.84
iter:   9 11:24:45  -120.901543  -2.42  -1.94
iter:  10 11:25:36  -118.929314  -2.39  -1.94
iter:  11 11:26:29  -118.795785  -2.77  -2.14
iter:  12 11:27:21  -118.642731c -2.90  -2.17
iter:  13 11:28:13  -118.526560c -3.30  -2.24
iter:  14 11:29:05  -118.650984c -3.07  -2.29
iter:  15 11:29:57  -118.429077c -3.46  -2.33
iter:  16 11:30:50  -118.323463  -3.26  -2.47
iter:  17 11:31:42  -118.246165c -3.42  -2.60
iter:  18 11:32:35  -118.235344c -4.00  -2.90
iter:  19 11:33:27  -118.224804c -4.12  -2.92
iter:  20 11:34:20  -118.222418c -4.26  -3.09
iter:  21 11:35:12  -118.223844c -4.99  -3.13
iter:  22 11:36:05  -118.221112c -5.28  -3.13
iter:  23 11:36:57  -118.219183c -4.87  -3.21
iter:  24 11:37:49  -118.218456c -5.21  -3.38
iter:  25 11:38:41  -118.218090c -5.57  -3.52
iter:  26 11:39:34  -118.219422c -5.62  -3.71
iter:  27 11:40:27  -118.217723c -5.67  -3.66
iter:  28 11:41:19  -118.217852c -6.21  -3.62
iter:  29 11:42:12  -118.217744c -6.10  -4.03c
iter:  30 11:43:04  -118.217738c -6.70  -4.15c
iter:  31 11:43:56  -118.217703c -6.72  -4.20c
iter:  32 11:44:49  -118.217668c -7.14  -4.33c
iter:  33 11:45:42  -118.217870c -7.56c -4.42c

Converged after 33 iterations.

Dipole moment: (-4.592380, 0.033950, 0.258757) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -195.510983
Potential:      +16.487193
External:        +0.000000
XC:             +65.272339
Entropy (-ST):   -2.405610
Local:           -3.263614
--------------------------
Free energy:   -119.420675
Extrapolated:  -118.217870

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31907    1.46579
  0   309     -0.30218    1.39711
  0   310     -0.27190    1.26251
  0   311     -0.22574    1.03798

  1   308     -0.24484    1.13275
  1   309     -0.22399    1.02924
  1   310     -0.21037    0.96120
  1   311     -0.20092    0.91412


Fermi level: -0.21814

No gap

Forces in eV/Ang:
  0 Au    0.11676    0.31238   -0.50925
  1 Pd   -0.00765    0.18606    0.12954
  2 Pd   -0.00285    0.03003   -0.05724
  3 Pd    0.12381    0.00792    0.08817
  4 Pd   -0.14072   -0.01598    0.19847
  5 Au   -0.00417    0.01965   -0.02625
  6 Pd   -0.28510   -0.02308    0.06176
  7 Pd    0.00051   -0.25110    0.16437
  8 Pd   -0.10615   -0.12370   -0.20969
  9 Au   -0.00307   -0.10600    0.60531
 10 Pd    0.20731   -0.19320   -0.05646
 11 Pd    0.12163   -0.18726    0.01219
 12 Au    0.39424   -0.04461    0.25339
 13 Pd    0.12810   -0.01149   -0.20342
 14 Pd    0.02225    0.01536    0.27641
 15 Pd    0.12448   -0.00390    0.15258
 16 Pd   -0.03257    0.02610    0.07749
 17 Pd   -0.00019    0.26677   -0.00697
 18 Pd   -0.09193    0.13173    0.06798
 19 Pd    0.00287   -0.01729    0.07597
 20 Pd    0.00079    0.06457   -1.05825
 21 Au   -0.12025    0.11963   -0.33548
 22 Pd    0.01536    0.04145    0.01154
 23 Pd    0.00113    0.03869   -0.04488
 24 Pd   -0.12730    0.28071    0.31243
 25 Pd    0.15033   -0.15156    0.05019
 26 Pd    0.00361   -0.12163    0.15104
 27 Pd    0.28673   -0.02007    0.04000
 28 Pd   -0.00064    0.00106    0.05805
 29 Pd    0.10977   -0.13088   -0.20335
 30 Pd    0.00363    0.00435   -0.22682
 31 Pd   -0.22081   -0.06694    0.07532
 32 Au   -0.18312   -0.06932   -0.68500
 33 Pd   -0.27631   -0.03504    0.19587
 34 Au   -0.17226   -0.39753    0.07593
 35 Pd   -0.02275    0.13973    0.14766
 36 Pd   -0.12788    0.13544    0.35976
 37 Pd    0.03210    0.02429    0.05457
 38 Pd    0.00209   -0.00747    0.20219
 39 Pd    0.09279    0.13503    0.07304
 40 Pd   -0.00410   -0.00139   -0.25908

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.999885    0.031238    9.949075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992892    2.024053   10.012954    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987925    2.008451   11.999723    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006038    0.000792   12.014264    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974137   -0.001598   14.030741    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993239    2.007412   14.008270    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.959699    2.003139   16.022519    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993708   -0.025110   16.032779    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977594   -0.012370   18.000821    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993350    1.994847   18.082321    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008940    3.991574    9.994354    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005820    5.997616   10.001219    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.027633    6.011882   12.030787    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006467    4.009746   11.985106    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990434    4.012431   14.038536    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006105    6.015952   14.026153    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984952    6.018953   16.024092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993638    4.037572   16.015645    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979017    4.024067   18.028587    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993944    6.014613   18.029386    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993736    4.017351   19.921412    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.987079    0.011963    9.966452    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984298    2.009593   10.001154    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999217    2.009316   12.000960    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970032    0.028071   12.036690    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014137   -0.015156   14.015914    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983123    1.993285   14.025999    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.027777    2.003440   16.020342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982698    0.000106   16.022147    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010081   -0.013088   18.001455    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983124    2.005883   17.999108    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977023    4.004201   10.007532    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964450    6.009410    9.931500    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.971473    6.012839   12.025034    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.965536    3.971142   12.013041    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996829    4.024868   14.025661    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969974    6.029887   14.046871    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002313    6.018771   16.021799    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982970    4.010148   16.036561    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008382    4.024397   18.029093    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982352    6.016204   17.995882    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:47:03  -136.353517  -1.39
iter:   2 11:47:58  -227.180161  -0.69  -1.60
iter:   3 11:48:53  -129.249265  -1.41  -1.19
iter:   4 11:49:47  -119.458971  -1.88  -1.81
iter:   5 11:50:41  -118.734065  -2.52  -2.26
iter:   6 11:51:35  -118.667674  -3.23  -2.44
iter:   7 11:52:29  -118.666399c -3.35  -2.50
iter:   8 11:53:23  -118.519481c -3.75  -2.50
iter:   9 11:54:17  -118.503804c -3.75  -2.77
iter:  10 11:55:11  -118.496578c -4.10  -2.95
iter:  11 11:56:05  -118.493222c -4.61  -3.07
iter:  12 11:56:59  -118.489680c -4.62  -3.14
iter:  13 11:57:53  -118.489758c -4.79  -3.29
iter:  14 11:58:47  -118.520891c -4.65  -3.39
iter:  15 11:59:41  -118.489051c -4.93  -2.98
iter:  16 12:00:35  -118.488638c -5.41  -3.51
iter:  17 12:01:29  -118.489090c -5.50  -3.78
iter:  18 12:02:23  -118.488996c -6.06  -3.93
iter:  19 12:03:18  -118.488966c -6.27  -3.96
iter:  20 12:04:12  -118.488519c -6.31  -4.07c
iter:  21 12:05:06  -118.489050c -6.77  -4.21c
iter:  22 12:06:01  -118.488611c -6.72  -4.09c
iter:  23 12:06:56  -118.488736c -6.96  -4.31c
iter:  24 12:07:50  -118.488734c -7.11  -4.46c
iter:  25 12:08:44  -118.488756c -7.22  -4.64c
iter:  26 12:09:38  -118.488743c -7.55c -4.85c

Converged after 26 iterations.

Dipole moment: (-5.199527, -0.125977, 0.258946) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -200.676983
Potential:      +20.811230
External:        +0.000000
XC:             +65.851457
Entropy (-ST):   -2.402557
Local:           -3.273168
--------------------------
Free energy:   -119.690021
Extrapolated:  -118.488743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32586    1.45466
  0   309     -0.31455    1.40866
  0   310     -0.28093    1.25982
  0   311     -0.23284    1.02542

  1   308     -0.25045    1.11300
  1   309     -0.23433    1.03286
  1   310     -0.21609    0.94175
  1   311     -0.19775    0.85111


Fermi level: -0.22775

No gap

Forces in eV/Ang:
  0 Au    0.00143   -0.00222   -0.15839
  1 Pd    0.01749    0.06727    0.03880
  2 Pd    0.03870   -0.04465    0.04056
  3 Pd    0.01064    0.04033   -0.00919
  4 Pd    0.01758    0.00171    0.09135
  5 Au    0.02207   -0.02109    0.14182
  6 Pd    0.09337    0.01468    0.10393
  7 Pd    0.01385    0.05542    0.10529
  8 Pd   -0.05139   -0.05967   -0.08611
  9 Au    0.00369   -0.24328    0.05716
 10 Pd    0.01447   -0.00157    0.01511
 11 Pd    0.02897   -0.02652   -0.03851
 12 Au   -0.19804    0.03289   -0.10667
 13 Pd    0.02785   -0.05978    0.05792
 14 Pd   -0.04173    0.00996    0.09311
 15 Pd    0.03773    0.03157    0.13106
 16 Pd   -0.00386   -0.01162    0.01956
 17 Pd    0.01219   -0.06977    0.14238
 18 Pd   -0.11260    0.04568   -0.04463
 19 Pd    0.00668    0.10650   -0.00277
 20 Pd    0.00082    0.14224   -0.50208
 21 Au   -0.02549    0.02430   -0.15804
 22 Pd   -0.00889   -0.02023   -0.06165
 23 Pd   -0.06725   -0.07609    0.03292
 24 Pd    0.03139   -0.11258   -0.10439
 25 Pd   -0.03133    0.01052    0.09435
 26 Pd   -0.01088    0.01742    0.10984
 27 Pd   -0.09297    0.01467    0.05633
 28 Pd   -0.01438   -0.01445    0.02961
 29 Pd    0.05261   -0.06287   -0.08469
 30 Pd   -0.00207   -0.00464   -0.03579
 31 Pd   -0.06065   -0.00628   -0.01165
 32 Au    0.01619   -0.01335   -0.08191
 33 Pd    0.10229    0.02649   -0.03405
 34 Au    0.05850    0.20659    0.01369
 35 Pd    0.00605    0.00227    0.11883
 36 Pd    0.02035   -0.06163    0.00843
 37 Pd    0.00228   -0.01292    0.06305
 38 Pd   -0.01165    0.01848    0.07116
 39 Pd    0.11255    0.04688   -0.04383
 40 Pd   -0.00670    0.00849   -0.08825

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002521    0.037583    9.919845    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994769    2.035829   10.020215    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992376    2.003881   12.003240    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009896    0.005661   12.015057    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973212   -0.001737   14.045586    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.995724    2.005369   14.024247    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.964555    2.004362   16.035940    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995332   -0.023958   16.048527    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969360   -0.021941   17.986350    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993715    1.964247   18.101781    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.015010    3.987307    9.994922    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.011769    5.990565    9.996988    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.012883    6.014772   12.023710    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.012421    4.002535   11.987556    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986039    4.013917   14.055234    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.013135    6.019550   14.044656    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983813    6.018150   16.028010    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995054    4.035078   16.032094    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963948    4.032177   18.024822    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994782    6.026662   18.030670    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993848    4.035297   19.840513    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.981565    0.017325    9.940937    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983586    2.008111    9.994212    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991402    2.001264   12.003848    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971000    0.020883   12.031127    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013663   -0.017134   14.027973    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981931    1.992744   14.041996    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.023002    2.004725   16.027754    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981008   -0.001555   16.026826    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018535   -0.023184   17.987284    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982960    2.005433   17.990140    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.965285    4.002054   10.007767    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962465    6.006388    9.907470    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.977555    6.015186   12.025207    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.968714    3.986819   12.016242    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997053    4.028087   14.042635    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969642    6.025566   14.055459    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003258    6.017779   16.030302    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981656    4.012145   16.049131    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023464    4.032716   18.025529    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981484    6.017164   17.980117    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:10:58  -129.903958  -1.80
iter:   2 12:11:52  -194.863023  -0.92  -1.71
iter:   3 12:12:45  -126.120245  -1.61  -1.29
iter:   4 12:13:38  -119.177214  -2.10  -1.90
iter:   5 12:14:32  -118.665237  -2.80  -2.41
iter:   6 12:15:20  -118.629988  -3.59  -2.66
iter:   7 12:16:12  -118.634659c -3.68  -2.78
iter:   8 12:17:07  -118.588130c -4.18  -2.73
iter:   9 12:18:01  -118.583828c -4.37  -2.92
iter:  10 12:18:55  -118.574861c -4.32  -3.01
iter:  11 12:19:49  -118.571441c -4.76  -3.19
iter:  12 12:20:40  -118.568477c -5.05  -3.35
iter:  13 12:21:32  -118.577224c -5.33  -3.51
iter:  14 12:22:24  -118.568299c -5.12  -3.26
iter:  15 12:23:17  -118.568320c -5.73  -3.43
iter:  16 12:24:10  -118.567787c -6.01  -3.63
iter:  17 12:25:02  -118.567652c -5.90  -3.65
iter:  18 12:25:52  -118.567712c -5.97  -3.83
iter:  19 12:26:46  -118.567980c -6.22  -4.08c
iter:  20 12:27:35  -118.567641c -6.87  -4.15c
iter:  21 12:28:30  -118.568113c -6.69  -4.16c
iter:  22 12:29:24  -118.567861c -6.79  -4.17c
iter:  23 12:30:16  -118.567822c -7.02  -4.43c
iter:  24 12:31:10  -118.567714c -7.28  -4.50c
iter:  25 12:32:04  -118.567858c -7.43c -4.45c

Converged after 25 iterations.

Dipole moment: (-5.225515, 0.467783, 0.250979) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -201.242918
Potential:      +21.195750
External:        +0.000000
XC:             +65.939444
Entropy (-ST):   -2.393899
Local:           -3.263186
--------------------------
Free energy:   -119.764808
Extrapolated:  -118.567858

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33119    1.44715
  0   309     -0.32096    1.40531
  0   310     -0.28747    1.25666
  0   311     -0.24019    1.02612

  1   308     -0.25614    1.10547
  1   309     -0.24250    1.03765
  1   310     -0.21875    0.91909
  1   311     -0.19657    0.81033


Fermi level: -0.23497

No gap

Forces in eV/Ang:
  0 Au    0.02186   -0.02450   -0.05037
  1 Pd   -0.00138   -0.00141   -0.00935
  2 Pd   -0.03297   -0.03524    0.05856
  3 Pd   -0.04201   -0.05030   -0.02037
  4 Pd    0.02704   -0.01229    0.01228
  5 Au   -0.01336    0.00216    0.08113
  6 Pd    0.08789    0.01962    0.06699
  7 Pd    0.00234    0.04147    0.02668
  8 Pd   -0.05475   -0.03891    0.00251
  9 Au    0.00787   -0.18521   -0.03529
 10 Pd   -0.01628    0.01123    0.02696
 11 Pd   -0.00795    0.01597    0.02587
 12 Au   -0.00631    0.06029   -0.05069
 13 Pd   -0.03422    0.04925    0.15301
 14 Pd    0.01697    0.00599    0.01060
 15 Pd   -0.04680    0.00610   -0.01196
 16 Pd    0.03063   -0.01691   -0.02427
 17 Pd   -0.00414   -0.07949    0.15010
 18 Pd   -0.08807   -0.00249   -0.07446
 19 Pd   -0.00234    0.16390   -0.08877
 20 Pd   -0.00017    0.10819   -0.15245
 21 Au   -0.00928   -0.00134   -0.07079
 22 Pd   -0.01646    0.01550    0.02980
 23 Pd    0.07047   -0.02557    0.05110
 24 Pd    0.01188   -0.04196   -0.09124
 25 Pd   -0.00384    0.01536    0.04022
 26 Pd   -0.00992    0.02630   -0.00742
 27 Pd   -0.08187    0.01676    0.06561
 28 Pd   -0.00652    0.01117   -0.03993
 29 Pd    0.05532   -0.02722    0.01059
 30 Pd   -0.00855   -0.02304    0.02467
 31 Pd    0.02598   -0.00342    0.00560
 32 Au   -0.00008    0.00237   -0.04421
 33 Pd    0.04378    0.04688   -0.04052
 34 Au   -0.00446    0.01143   -0.00759
 35 Pd    0.01001   -0.02664    0.03153
 36 Pd    0.01726   -0.01428   -0.00411
 37 Pd   -0.01561   -0.01527    0.00153
 38 Pd   -0.00525   -0.01744   -0.01816
 39 Pd    0.08848   -0.01441   -0.06828
 40 Pd    0.00254    0.02363    0.02325

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.008012    0.039747    9.896300    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995139    2.041885   10.022864    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989034    1.997399   12.012492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006449    0.000024   12.013326    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975285   -0.003786   14.054891    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994575    2.005192   14.041581    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976026    2.007434   16.051282    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996257   -0.020274   16.059893    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957152   -0.032477   17.979236    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.994974    1.924860   18.110303    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.017098    3.985268    9.998467    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014072    5.988313    9.999463    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.011239    6.024202   12.016600    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010914    4.007150   12.008742    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987255    4.015502   14.065830    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010104    6.021676   14.051142    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987573    6.015663   16.026681    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994939    4.025475   16.060016    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944564    4.036164   18.013252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994764    6.054959   18.018854    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993871    4.058361   19.777416    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.976881    0.020377    9.917658    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981075    2.010353    9.996306    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999087    1.995084   12.011916    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971651    0.015336   12.019223    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014638   -0.017282   14.038743    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.980085    1.995060   14.048253    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012470    2.007429   16.040527    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979441   -0.000475   16.023226    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.030947   -0.032257   17.981544    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981679    2.001916   17.988051    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962481    4.000029   10.009536    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.959669    6.004884    9.884669    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983030    6.022550   12.021501    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.967214    3.989511   12.017111    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998354    4.026870   14.054960    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.970624    6.023473   14.061971    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001646    6.015446   16.034144    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980440    4.010182   16.053173    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042923    4.035052   18.015003    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981507    6.020983   17.975054    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:33:22  -125.542026  -1.96
iter:   2 12:34:16  -171.890930  -1.14  -1.82
iter:   3 12:35:11  -123.471739  -1.81  -1.38
iter:   4 12:36:05  -118.841784  -2.27  -1.98
iter:   5 12:36:57  -118.649799  -3.04  -2.59
iter:   6 12:37:51  -118.647802c -3.92  -2.83
iter:   7 12:38:41  -118.628065c -4.16  -2.85
iter:   8 12:39:35  -118.633156c -4.25  -2.99
iter:   9 12:40:29  -118.610033c -4.34  -2.96
iter:  10 12:41:20  -118.613861c -5.03  -3.36
iter:  11 12:42:15  -118.609232c -5.21  -3.32
iter:  12 12:43:09  -118.609146c -5.46  -3.51
iter:  13 12:44:00  -118.608728c -5.32  -3.61
iter:  14 12:44:54  -118.608369c -5.86  -3.75
iter:  15 12:45:49  -118.609426c -5.81  -3.68
iter:  16 12:46:41  -118.608231c -6.10  -3.88
iter:  17 12:47:35  -118.608771c -6.26  -4.00
iter:  18 12:48:29  -118.608367c -6.46  -4.02c
iter:  19 12:49:22  -118.608283c -6.49  -4.15c
iter:  20 12:50:16  -118.608206c -7.04  -4.35c
iter:  21 12:51:10  -118.608066c -6.92  -4.44c
iter:  22 12:52:02  -118.608464c -7.35  -4.50c
iter:  23 12:52:55  -118.608206c -7.50c -4.48c

Converged after 23 iterations.

Dipole moment: (-5.087949, 1.516279, 0.241404) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -201.021956
Potential:      +20.912075
External:        +0.000000
XC:             +65.950560
Entropy (-ST):   -2.380958
Local:           -3.258405
--------------------------
Free energy:   -119.798684
Extrapolated:  -118.608206

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34086    1.44968
  0   309     -0.33062    1.40791
  0   310     -0.29419    1.24584
  0   311     -0.24921    1.02604

  1   308     -0.26531    1.10617
  1   309     -0.25284    1.04417
  1   310     -0.22282    0.89452
  1   311     -0.20057    0.78624


Fermi level: -0.24400

No gap

Forces in eV/Ang:
  0 Au    0.00405   -0.00927    0.00889
  1 Pd    0.00045   -0.00805    0.04440
  2 Pd   -0.00403   -0.02077    0.02087
  3 Pd    0.00596    0.02725   -0.01057
  4 Pd   -0.00047    0.01037   -0.02888
  5 Au    0.00169   -0.01256   -0.03726
  6 Pd   -0.00602   -0.01102    0.00266
  7 Pd    0.00156    0.00030   -0.08604
  8 Pd   -0.06918   -0.01442    0.05620
  9 Au    0.00363   -0.01683    0.03961
 10 Pd   -0.01675    0.01817    0.05197
 11 Pd   -0.00872    0.00208    0.02217
 12 Au   -0.04043    0.00660   -0.02435
 13 Pd   -0.01361    0.00934    0.07436
 14 Pd    0.00956    0.00220   -0.03750
 15 Pd   -0.01000   -0.01728   -0.01540
 16 Pd    0.00948   -0.00563   -0.03723
 17 Pd    0.00189   -0.01859    0.08112
 18 Pd   -0.01913   -0.02088   -0.02222
 19 Pd   -0.00379    0.10098   -0.07196
 20 Pd   -0.00230    0.02566    0.00109
 21 Au   -0.00727    0.00633    0.00189
 22 Pd    0.00102    0.00231    0.02768
 23 Pd   -0.01433   -0.02188    0.02563
 24 Pd    0.00808   -0.03021   -0.05233
 25 Pd   -0.01076    0.01298   -0.02444
 26 Pd    0.01698   -0.00323   -0.01019
 27 Pd   -0.00306   -0.00955    0.02151
 28 Pd    0.01197    0.03332   -0.05186
 29 Pd    0.06785   -0.00459    0.06996
 30 Pd   -0.00183   -0.04199    0.05198
 31 Pd    0.01768   -0.00031    0.03658
 32 Au    0.01020    0.00213    0.01382
 33 Pd    0.02913    0.02442   -0.01779
 34 Au    0.01915    0.03351   -0.00029
 35 Pd   -0.01467   -0.00570   -0.01628
 36 Pd    0.01575   -0.00183   -0.05764
 37 Pd   -0.01745   -0.00940   -0.05468
 38 Pd    0.00860   -0.02678   -0.08485
 39 Pd    0.01675   -0.03115   -0.01633
 40 Pd    0.00989    0.01722    0.05736

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.010015    0.040020    9.889719    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995377    2.043250   10.029439    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988128    1.993306   12.017064    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006901    0.002444   12.011894    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975364   -0.003004   14.054646    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994689    2.003549   14.041697    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977524    2.006790   16.055769    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996742   -0.019823   16.053206    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.945576   -0.037233   17.983230    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.995691    1.912473   18.119115    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.016260    3.986425   10.005397    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014091    5.987325   10.002398    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.005768    6.027076   12.012167    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009559    4.008762   12.021924    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988418    4.016218   14.065069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008926    6.020265   14.052082    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989371    6.014459   16.022307    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995231    4.021527   16.076645    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937095    4.035226   18.008037    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994362    6.073757   18.007941    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993608    4.067520   19.757406    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.974472    0.022322    9.910824    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980654    2.011076    9.999651    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998478    1.990716   12.016793    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972603    0.010564   12.010620    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013775   -0.016136   14.038909    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981671    1.994915   14.049610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010083    2.006894   16.046323    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980444    0.003654   16.016633    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.042426   -0.035571   17.987509    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981187    1.996110   17.992907    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962899    3.999318   10.014447    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.959873    6.004516    9.878868    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987593    6.027117   12.018932    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969111    3.994422   12.017591    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996839    4.026372   14.056911    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.972484    6.022771   14.057560    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999326    6.013806   16.029007    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981141    4.006666   16.044959    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050124    4.032553   18.010735    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982639    6.023911   17.979449    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:54:15  -118.690917  -2.78
iter:   2 12:55:07  -119.016759  -3.29  -2.81
iter:   3 12:56:01  -118.755976  -3.51  -2.37
iter:   4 12:56:55  -118.629203  -4.17  -2.66
iter:   5 12:57:46  -118.625744c -4.83  -3.23
iter:   6 12:58:40  -118.622979c -5.02  -3.36
iter:   7 12:59:35  -118.621667c -5.14  -3.53
iter:   8 13:00:26  -118.621201c -5.33  -3.71
iter:   9 13:01:21  -118.621738c -5.70  -3.81
iter:  10 13:02:15  -118.620914c -5.99  -3.99
iter:  11 13:03:07  -118.621904c -5.96  -3.78
iter:  12 13:04:00  -118.621674c -6.43  -4.13c
iter:  13 13:04:54  -118.621447c -6.67  -4.26c
iter:  14 13:05:47  -118.621460c -6.76  -4.37c
iter:  15 13:06:40  -118.621401c -6.89  -4.49c
iter:  16 13:07:33  -118.621477c -7.33  -4.58c
iter:  17 13:08:26  -118.621322c -7.60c -4.59c

Converged after 17 iterations.

Dipole moment: (-4.866089, 1.585871, 0.237119) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -201.513104
Potential:      +21.356530
External:        +0.000000
XC:             +65.971286
Entropy (-ST):   -2.374832
Local:           -3.248618
--------------------------
Free energy:   -119.808738
Extrapolated:  -118.621322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.34402    1.45100
  0   309     -0.33349    1.40806
  0   310     -0.29716    1.24647
  0   311     -0.25189    1.02527

  1   308     -0.26873    1.10904
  1   309     -0.25707    1.05115
  1   310     -0.22445    0.88858
  1   311     -0.20353    0.78682


Fermi level: -0.24683

No gap

Forces in eV/Ang:
  0 Au    0.00458    0.00032    0.01681
  1 Pd   -0.00506    0.00832    0.03495
  2 Pd   -0.01565   -0.00244   -0.00383
  3 Pd   -0.00324   -0.01317   -0.00323
  4 Pd   -0.00356   -0.00130   -0.03828
  5 Au   -0.00411    0.01203    0.00066
  6 Pd    0.00045   -0.01928   -0.00757
  7 Pd   -0.00093    0.02724   -0.02840
  8 Pd   -0.02243    0.00630    0.02271
  9 Au   -0.00345   -0.02495    0.01412
 10 Pd    0.00128    0.00201    0.03422
 11 Pd   -0.00463   -0.00712    0.02424
 12 Au    0.01538    0.01561    0.00189
 13 Pd   -0.00144    0.01722    0.00369
 14 Pd    0.02158   -0.01121   -0.01665
 15 Pd   -0.00766   -0.01289   -0.03169
 16 Pd   -0.02493    0.00799   -0.01166
 17 Pd   -0.00462   -0.01616    0.00484
 18 Pd   -0.00786   -0.00825   -0.01011
 19 Pd   -0.00003    0.03257   -0.02441
 20 Pd   -0.00329    0.03318    0.02898
 21 Au   -0.00254    0.00448    0.01106
 22 Pd    0.00243    0.00562    0.02498
 23 Pd    0.01822    0.01143    0.00468
 24 Pd   -0.00391    0.00910   -0.01089
 25 Pd    0.01094    0.00028   -0.03114
 26 Pd    0.00161   -0.00580   -0.03815
 27 Pd    0.00531   -0.02309    0.00010
 28 Pd   -0.00226   -0.01287   -0.01570
 29 Pd    0.02733    0.00129    0.02405
 30 Pd    0.00215   -0.01845    0.02778
 31 Pd    0.00335   -0.00326    0.04169
 32 Au    0.00024    0.00491    0.00309
 33 Pd   -0.00877    0.00613   -0.00147
 34 Au   -0.01099   -0.02034    0.01183
 35 Pd   -0.01085   -0.01012   -0.02033
 36 Pd   -0.00193    0.01626   -0.02244
 37 Pd    0.03084    0.01165   -0.01558
 38 Pd    0.00296    0.00121   -0.02680
 39 Pd    0.01204   -0.00642   -0.00983
 40 Pd   -0.00126   -0.01727   -0.00237

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.085    17.085   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     88.567    88.567   1.3% ||
Hamiltonian:                                12.206     0.086   0.0% |
 Atomic:                                     1.386     0.510   0.0% |
  XC Correction:                             0.876     0.876   0.0% |
 Calculate atomic Hamiltonians:              7.385     7.385   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 3.283     3.283   0.0% |
LCAO initialization:                        86.464     0.391   0.0% |
 LCAO eigensolver:                           6.659     0.004   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           0.442     0.442   0.0% |
  Potential matrix:                          6.053     6.053   0.1% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                              77.934    77.934   1.1% |
 Set positions (LCAO WFS):                   1.481     0.329   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.815     0.815   0.0% |
  ST tci:                                    0.261     0.261   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.578     0.578   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                6564.801    51.630   0.8% |
 Davidson:                                5677.701  1055.016  15.5% |-----|
  Apply H:                                 591.800   577.943   8.5% |--|
   HMM T:                                   13.857    13.857   0.2% |
  Subspace diag:                           984.530     0.041   0.0% |
   calc_h_matrix:                          734.239   137.590   2.0% ||
    Apply H:                               596.649   582.051   8.6% |--|
     HMM T:                                 14.598    14.598   0.2% |
   diagonalize:                             27.746    27.746   0.4% |
   rotate_psi:                             222.504   222.504   3.3% ||
  calc. matrices:                         2066.691   905.649  13.3% |----|
   Apply H:                               1161.042  1133.782  16.7% |------|
    HMM T:                                  27.260    27.260   0.4% |
  diagonalize:                             604.067   604.067   8.9% |---|
  rotate_psi:                              375.596   375.596   5.5% |-|
 Density:                                  534.844     0.009   0.0% |
  Atomic density matrices:                   1.748     1.748   0.0% |
  Mix:                                     212.743   212.743   3.1% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          320.215   320.208   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              282.597     2.234   0.0% |
  Atomic:                                   36.875    16.297   0.2% |
   XC Correction:                           20.577    20.577   0.3% |
  Calculate atomic Hamiltonians:           165.383   165.383   2.4% ||
  Communicate:                               0.030     0.030   0.0% |
  Poisson:                                   1.321     1.321   0.0% |
  XC 3D grid:                               76.755    76.755   1.1% |
 Orthonormalize:                            18.030     0.003   0.0% |
  calc_s_matrix:                             2.669     2.669   0.0% |
  inverse-cholesky:                          0.425     0.425   0.0% |
  projections:                              10.274    10.274   0.2% |
  rotate_psi_s:                              4.657     4.657   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.344    30.344   0.4% |
-------------------------------------------------------------------
Total:                                              6800.087 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 13:08:41 2023
