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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 08:19:57 2023
Arch:   x86_64
Pid:    96783
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 188.39 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:21:54  -148.936673
iter:   2 08:22:33  -139.820156  -1.28  -1.20
iter:   3 08:23:14  -149.736399  -1.42  -1.27
iter:   4 08:23:54  -135.632986  -1.33  -1.23
iter:   5 08:24:35  -126.079900  -0.62  -1.33
iter:   6 08:25:16  -119.470450  -1.71  -1.70
iter:   7 08:25:55  -116.646324  -2.07  -1.80
iter:   8 08:26:35  -116.136392  -2.17  -1.86
iter:   9 08:27:14  -117.676331  -2.25  -1.97
iter:  10 08:27:54  -115.276868  -2.55  -1.91
iter:  11 08:28:34  -115.255210  -2.83  -2.14
iter:  12 08:29:13  -115.155999c -3.00  -2.23
iter:  13 08:29:52  -114.949788  -3.13  -2.25
iter:  14 08:30:32  -114.861362c -3.03  -2.40
iter:  15 08:31:13  -114.981676c -3.65  -2.60
iter:  16 08:31:54  -114.881182c -3.73  -2.52
iter:  17 08:32:33  -114.834013c -3.81  -2.64
iter:  18 08:33:13  -114.832115c -3.95  -2.95
iter:  19 08:33:52  -114.827324c -4.67  -3.11
iter:  20 08:34:32  -114.826812c -5.14  -3.25
iter:  21 08:35:13  -114.826889c -5.22  -3.35
iter:  22 08:35:52  -114.827055c -5.08  -3.43
iter:  23 08:36:31  -114.825901c -5.82  -3.52
iter:  24 08:37:11  -114.825863c -6.00  -3.73
iter:  25 08:37:52  -114.825604c -5.88  -3.83
iter:  26 08:38:34  -114.825533c -6.27  -4.02c
iter:  27 08:39:13  -114.825487c -6.70  -4.08c
iter:  28 08:39:52  -114.825475c -6.97  -4.11c
iter:  29 08:40:32  -114.825414c -6.92  -4.19c
iter:  30 08:41:13  -114.825530c -6.81  -4.16c
iter:  31 08:41:54  -114.825499c -7.22  -4.35c
iter:  32 08:42:31  -114.825551c -7.42c -4.50c

Converged after 32 iterations.

Dipole moment: (-4.528966, -0.221320, 0.023891) |e|*Ang

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

Kinetic:       -181.832415
Potential:      +13.732477
External:        +0.000000
XC:             +57.305721
Entropy (-ST):   -2.198679
Local:           -2.931995
--------------------------
Free energy:   -115.924891
Extrapolated:  -114.825551

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50431    1.45821
  0   299     -0.47857    1.35076
  0   300     -0.43976    1.17060
  0   301     -0.39870    0.96701

  1   298     -0.45993    1.26655
  1   299     -0.43070    1.12632
  1   300     -0.37033    0.82690
  1   301     -0.36021    0.77825


Fermi level: -0.40530

No gap

Forces in eV/Ang:
  0 Au    0.00316   -0.17665   -0.48118
  1 Pd    0.27010   -0.00872    0.01989
  2 Au    0.16816    0.00848    0.07920
  3 Pd    0.30563   -0.11586    0.04004
  4 Pd    0.26847   -0.26439    0.00612
  5 Pd   -0.01603   -0.13448   -0.12975
  6 Pd    0.12415    0.17724    0.11225
  7 Pd    0.05592   -0.10337   -0.03646
  8 Au    0.18552    0.00572    0.48885
  9 Pd   -0.04033   -0.05112    0.06432
 10 Au   -0.01143    0.17530   -0.48264
 11 Pd    0.15690    0.00889    0.15642
 12 Pd   -0.00848   -0.00643    0.20245
 13 Pd    0.30818    0.11409    0.04028
 14 Pd    0.00335    0.26679    0.00059
 15 Pd   -0.01530    0.13793   -0.12299
 16 Pd    0.00085   -0.16464   -0.03192
 17 Au   -0.14868    0.16248    0.12953
 18 Pd   -0.13994   -0.00187   -0.10972
 19 Pd    0.07872    0.04502   -0.08221
 20 Pd   -0.00604   -0.00085    0.25273
 21 Pd   -0.28892    0.00044   -0.00832
 22 Pd   -0.11072    0.00611   -0.22509
 23 Pd   -0.30329   -0.24516   -0.08880
 24 Pd   -0.26056   -0.26016   -0.29412
 25 Au    0.00841    0.16742   -0.17933
 26 Au   -0.16448    0.01216    0.30588
 27 Au   -0.06258   -0.33551    0.12465
 28 Pd   -0.13257   -0.12415    0.02779
 29 Pd    0.05098    0.21598    0.09128
 30 Pd    0.01109   -0.00136    0.25345
 31 Pd   -0.14858   -0.00126    0.13034
 32 Pd    0.00277   -0.00326   -0.05970
 33 Pd   -0.30429    0.23219   -0.07705
 34 Pd   -0.00829    0.27006   -0.26584
 35 Pd    0.01965   -0.13328   -0.12847
 36 Pd    0.00506   -0.00545    0.06080
 37 Pd    0.10456    0.22700    0.21614
 38 Pd    0.12607    0.11923    0.02744
 39 Pd   -0.07514   -0.21435   -0.06004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988525   -0.017665    9.951882    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.020667    2.004575   10.001989    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005026    2.006295   12.013367    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.024219   -0.011586   12.009451    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015056   -0.026439   14.011506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992054    1.991999   13.997920    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000624    2.023171   16.027568    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999249   -0.010337   16.012696    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.006761    0.000572   18.070674    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989623    2.000336   18.028221    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987066    4.028425    9.951736    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009346    6.017231   10.015642    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987361    6.015699   12.025692    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.024474    4.022304   12.009475    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988544    4.037574   14.010954    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992127    6.030135   13.998596    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988294    5.999879   16.013150    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978789    4.027143   16.029295    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974215    4.010708   18.010818    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001529    6.020844   18.013568    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998500   -0.000085   10.025273    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.953870    2.005491    9.999168    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988032    2.006059   11.982938    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.952433   -0.024516   11.996568    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.973048   -0.026016   13.981483    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983603    2.022190   13.992962    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.982656    2.006663   16.046930    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.976504   -0.033551   16.028807    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985847   -0.012415   18.024568    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.987859    2.027045   18.030918    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000213    4.010759   10.025345    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967904    6.016216   10.013034    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999381    6.016016   11.999477    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.952333    4.034113   11.997743    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998274    4.037901   13.984311    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984727    6.003014   13.998048    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999610    6.015797   16.022422    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993218    4.033595   16.037957    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011711    4.022817   18.024533    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975248    5.994907   18.015786    ( 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 08:44:21  -118.674918  -1.54
iter:   2 08:45:15  -127.542595  -1.73  -1.97
iter:   3 08:45:55  -117.337517  -1.98  -1.69
iter:   4 08:46:38  -115.297507  -2.80  -2.04
iter:   5 08:47:24  -115.316981  -3.00  -2.48
iter:   6 08:48:08  -115.067523c -3.45  -2.39
iter:   7 08:48:52  -115.022511c -3.39  -2.69
iter:   8 08:49:35  -115.002885c -3.58  -2.81
iter:   9 08:50:20  -115.007634c -4.35  -3.02
iter:  10 08:51:02  -114.999692c -4.89  -3.00
iter:  11 08:51:38  -114.998560c -4.75  -3.12
iter:  12 08:52:13  -114.998285c -4.65  -3.22
iter:  13 08:52:51  -114.996948c -5.09  -3.29
iter:  14 08:53:29  -114.996780c -5.36  -3.48
iter:  15 08:54:08  -114.996326c -5.20  -3.62
iter:  16 08:54:46  -114.997589c -5.41  -3.76
iter:  17 08:55:24  -114.996065c -6.08  -3.58
iter:  18 08:56:02  -114.996085c -6.24  -3.87
iter:  19 08:56:41  -114.995784c -5.94  -3.93
iter:  20 08:57:20  -114.995776c -6.66  -4.11c
iter:  21 08:57:58  -114.995761c -6.98  -4.25c
iter:  22 08:58:37  -114.995746c -6.57  -4.29c
iter:  23 08:59:16  -114.995891c -7.14  -4.25c
iter:  24 08:59:53  -114.995854c -7.15  -4.38c
iter:  25 09:00:31  -114.995880c -7.16  -4.61c
iter:  26 09:01:09  -114.995838c -7.47c -4.63c

Converged after 26 iterations.

Dipole moment: (-6.021123, 7.182468, 0.025536) |e|*Ang

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

Kinetic:       -187.576374
Potential:      +18.623715
External:        +0.000000
XC:             +58.033920
Entropy (-ST):   -2.206529
Local:           -2.973835
--------------------------
Free energy:   -116.099103
Extrapolated:  -114.995838

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50467    1.44155
  0   299     -0.48280    1.34941
  0   300     -0.44318    1.16515
  0   301     -0.40212    0.96143

  1   298     -0.46832    1.28433
  1   299     -0.43404    1.12041
  1   300     -0.37883    0.84616
  1   301     -0.36331    0.77147


Fermi level: -0.40984

No gap

Forces in eV/Ang:
  0 Au    0.00974   -0.03967   -0.14241
  1 Pd    0.05155   -0.00506    0.00423
  2 Au    0.00125   -0.00042   -0.20851
  3 Pd   -0.04854   -0.02977   -0.13628
  4 Pd   -0.03341   -0.01461    0.04506
  5 Pd    0.06630    0.03719    0.05202
  6 Pd   -0.04813   -0.08928   -0.00992
  7 Pd   -0.04095   -0.03819    0.01807
  8 Au    0.03569   -0.01926    0.21729
  9 Pd   -0.04039   -0.00868    0.10098
 10 Au    0.00290    0.04050   -0.14667
 11 Pd    0.06327    0.00238    0.07545
 12 Pd    0.01366   -0.00465   -0.08766
 13 Pd   -0.03890    0.03198   -0.03012
 14 Pd    0.02605    0.03846   -0.06298
 15 Pd    0.02287   -0.03145    0.00157
 16 Pd    0.00414    0.08584    0.06785
 17 Au    0.08792    0.01606   -0.05056
 18 Pd   -0.05796    0.02228    0.05463
 19 Pd    0.02888    0.03285    0.01813
 20 Pd   -0.01802   -0.03102    0.03152
 21 Pd   -0.05175   -0.00061    0.06321
 22 Pd    0.00112    0.00177    0.02861
 23 Pd    0.05164    0.00179   -0.01156
 24 Pd    0.04801    0.01046    0.02465
 25 Au   -0.07131   -0.06141    0.09311
 26 Au    0.06076    0.02841   -0.07724
 27 Au    0.06330    0.07626   -0.02000
 28 Pd   -0.06388   -0.08535    0.07922
 29 Pd    0.05078    0.04609    0.01879
 30 Pd   -0.00593    0.03001    0.03215
 31 Pd   -0.06091   -0.00156    0.01281
 32 Pd   -0.01830   -0.00443   -0.03282
 33 Pd    0.05246    0.01141   -0.12379
 34 Pd   -0.05026    0.01806    0.08486
 35 Pd   -0.01708    0.00333   -0.01018
 36 Pd   -0.04301   -0.05438   -0.05448
 37 Pd   -0.05804   -0.02181   -0.05024
 38 Pd    0.03116    0.08209    0.07424
 39 Pd   -0.00050   -0.07532    0.08374

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989573   -0.024066    9.930894    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.029513    2.003939   10.002685    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007344    2.006363   11.992842    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.023180   -0.016172   11.995883    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015097   -0.031391   14.016245    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998699    1.994093   14.001608    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997264    2.016248   16.028004    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995744   -0.015631   16.014089    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.012867   -0.001345   18.099504    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984922    1.998772   18.039499    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987217    4.034894    9.930288    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.017930    6.017593   10.025479    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988663    6.015135   12.019266    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.024465    4.027095   12.006886    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991280    4.045024   14.004450    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994292    6.028679   13.997157    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988732    6.006610   16.019749    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.985942    4.030920   16.025754    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966401    4.012986   18.015037    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005539    6.024826   18.014372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.996558   -0.003303   10.031823    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.944758    2.005434   10.005594    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986706    2.006321   11.982965    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.953823   -0.027523   11.994217    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.974618   -0.028322   13.980203    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.976340    2.018021   14.000253    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.986797    2.009759   16.042927    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982233   -0.030036   16.028363    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.977517   -0.022855   18.033120    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993773    2.034622   18.034049    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999745    4.013844   10.031970    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.959672    6.016038   10.016055    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997525    6.015515   11.995307    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.953794    4.038316   11.983942    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.992970    4.043284   13.989623    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983217    6.001624   13.995323    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.995230    6.010104   16.017581    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.988579    4.034296   16.035576    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.016574    4.032856   18.032566    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.974218    5.984330   18.023661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:02:03  -116.602805  -2.46
iter:   2 09:02:41  -133.869956  -1.69  -2.10
iter:   3 09:03:18  -116.532410  -2.23  -1.61
iter:   4 09:03:53  -115.102289  -2.75  -2.22
iter:   5 09:04:30  -115.040525  -3.53  -2.82
iter:   6 09:05:07  -115.032868c -4.06  -3.03
iter:   7 09:05:44  -115.031076c -4.71  -3.16
iter:   8 09:06:24  -115.025705c -4.69  -3.17
iter:   9 09:07:02  -115.024554c -5.09  -3.39
iter:  10 09:07:41  -115.023967c -5.64  -3.53
iter:  11 09:08:18  -115.023794c -5.45  -3.63
iter:  12 09:08:55  -115.023930c -5.92  -3.83
iter:  13 09:09:35  -115.023815c -5.98  -3.92
iter:  14 09:10:13  -115.023564c -6.19  -3.70
iter:  15 09:10:51  -115.023358c -6.23  -4.13c
iter:  16 09:11:29  -115.023384c -6.60  -4.28c
iter:  17 09:12:07  -115.023308c -6.94  -4.32c
iter:  18 09:12:46  -115.023271c -7.09  -4.42c
iter:  19 09:13:25  -115.023278c -7.48c -4.58c

Converged after 19 iterations.

Dipole moment: (-6.299904, 8.931341, 0.028247) |e|*Ang

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

Kinetic:       -190.050944
Potential:      +20.636333
External:        +0.000000
XC:             +58.464160
Entropy (-ST):   -2.205005
Local:           -2.970324
--------------------------
Free energy:   -116.125780
Extrapolated:  -115.023278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50752    1.44284
  0   299     -0.48488    1.34749
  0   300     -0.44320    1.15297
  0   301     -0.40549    0.96563

  1   298     -0.47164    1.28800
  1   299     -0.43625    1.11889
  1   300     -0.38368    0.85755
  1   301     -0.36504    0.76772


Fermi level: -0.41236

No gap

Forces in eV/Ang:
  0 Au   -0.00847   -0.02292   -0.09172
  1 Pd    0.02518    0.01106   -0.02299
  2 Au   -0.02256   -0.00706   -0.05701
  3 Pd   -0.07691    0.02425   -0.01828
  4 Pd   -0.00721    0.04167   -0.05159
  5 Pd   -0.02465   -0.00259   -0.02402
  6 Pd    0.01335   -0.01988    0.01038
  7 Pd   -0.00717    0.02270    0.03445
  8 Au   -0.01741   -0.01823    0.12983
  9 Pd   -0.00079    0.02390    0.00982
 10 Au    0.01538    0.02108   -0.09912
 11 Pd    0.02523   -0.01418   -0.00493
 12 Pd    0.00035    0.01461   -0.08647
 13 Pd   -0.06224   -0.02360   -0.02353
 14 Pd   -0.01242   -0.04653   -0.03730
 15 Pd   -0.00633    0.01378   -0.02011
 16 Pd   -0.00906    0.02522    0.06754
 17 Au   -0.03274   -0.04619    0.04729
 18 Pd    0.00559    0.01646   -0.00271
 19 Pd    0.00543   -0.01056    0.02373
 20 Pd    0.00548   -0.01423   -0.01774
 21 Pd   -0.02280   -0.01275    0.02392
 22 Pd    0.00757    0.00980    0.07064
 23 Pd    0.08004    0.03165    0.00304
 24 Pd    0.01332    0.00376    0.01258
 25 Au    0.04419    0.01349   -0.06498
 26 Au   -0.00377   -0.02909    0.06968
 27 Au    0.00230   -0.00152    0.10118
 28 Pd   -0.00441   -0.03182   -0.00411
 29 Pd    0.01444    0.00134   -0.00303
 30 Pd   -0.01702    0.01218   -0.01788
 31 Pd   -0.02968    0.01683   -0.03060
 32 Pd    0.00869   -0.00187    0.03938
 33 Pd    0.06038   -0.04891   -0.00135
 34 Pd    0.01966   -0.01322   -0.01519
 35 Pd   -0.00418    0.00467   -0.00688
 36 Pd    0.03444    0.03809   -0.01058
 37 Pd    0.00155   -0.00527   -0.05190
 38 Pd   -0.00500    0.02128    0.03962
 39 Pd    0.00289    0.00564    0.03115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989006   -0.030487    9.908083    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.037656    2.005003   10.000187    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.006136    2.005535   11.976428    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.014041   -0.015632   11.987429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015086   -0.029318   14.011986    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998634    1.994300   13.999880    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997787    2.011122   16.029875    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993401   -0.015574   16.018940    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.014117   -0.004504   18.130760    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982512    2.000881   18.046169    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.989181    4.041111    9.906330    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.025587    6.016010   10.029930    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989283    6.016686   12.006092    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017653    4.026726   12.002863    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991000    4.043507   13.996754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994452    6.030184   13.993564    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987801    6.012360   16.031182    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.984664    4.027402   16.030471    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963023    4.016102   18.016296    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008337    6.025493   18.017456    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.996327   -0.006584   10.033455    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.936729    2.003809   10.011548    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986681    2.007693   11.991110    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.963525   -0.025744   11.993219    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.976168   -0.029767   13.980229    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.978547    2.018328   13.994893    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.987707    2.007583   16.050814    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.984974   -0.029691   16.041263    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.972669   -0.032094   18.036658    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.998493    2.039007   18.035418    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.997427    4.016798   10.033623    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.951646    6.018064   10.014040    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.997765    6.015038   11.998122    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.961059    4.034882   11.977122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.992952    4.045001   13.989312    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982056    6.001131   13.992777    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997539    6.012227   16.014207    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.986963    4.034699   16.028662    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.018612    4.040570   18.041352    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.973858    5.979435   18.031026    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:14:21  -115.431569  -2.67
iter:   2 09:14:59  -116.461077  -2.63  -2.39
iter:   3 09:15:37  -115.755659  -2.85  -2.17
iter:   4 09:16:14  -115.055751  -3.58  -2.29
iter:   5 09:16:51  -115.046817  -4.25  -3.13
iter:   6 09:17:29  -115.042909c -4.62  -3.21
iter:   7 09:18:08  -115.041172c -4.93  -3.40
iter:   8 09:18:46  -115.040967c -5.36  -3.52
iter:   9 09:19:22  -115.040687c -5.71  -3.61
iter:  10 09:20:00  -115.041294c -5.92  -3.62
iter:  11 09:20:40  -115.040700c -5.56  -3.66
iter:  12 09:21:17  -115.040671c -6.25  -3.98
iter:  13 09:21:55  -115.040626c -6.60  -4.07c
iter:  14 09:22:32  -115.040473c -6.33  -4.17c
iter:  15 09:23:10  -115.040512c -6.46  -4.31c
iter:  16 09:23:49  -115.040329c -7.07  -4.28c
iter:  17 09:24:26  -115.040327c -7.25  -4.27c
iter:  18 09:25:02  -115.040331c -7.29  -4.55c
iter:  19 09:25:40  -115.040322c -7.66c -4.68c

Converged after 19 iterations.

Dipole moment: (-6.215773, 9.762169, 0.028698) |e|*Ang

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

Kinetic:       -193.000676
Potential:      +23.081472
External:        +0.000000
XC:             +58.950121
Entropy (-ST):   -2.202516
Local:           -2.969981
--------------------------
Free energy:   -116.141580
Extrapolated:  -115.040322

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51107    1.44471
  0   299     -0.48693    1.34289
  0   300     -0.44480    1.14566
  0   301     -0.41046    0.97502

  1   298     -0.47512    1.28975
  1   299     -0.43915    1.11791
  1   300     -0.38803    0.86371
  1   301     -0.36672    0.76102


Fermi level: -0.41546

No gap

Forces in eV/Ang:
  0 Au   -0.00719    0.00110   -0.05623
  1 Pd    0.00613    0.00669   -0.02718
  2 Au    0.00624    0.00272   -0.03377
  3 Pd   -0.02487    0.03365    0.02073
  4 Pd   -0.00947    0.01391   -0.01396
  5 Pd   -0.03501   -0.00976   -0.01131
  6 Pd    0.01040   -0.01075    0.01695
  7 Pd   -0.01905    0.02646    0.02563
  8 Au   -0.01894   -0.00037    0.05374
  9 Pd    0.00001    0.01228   -0.00253
 10 Au    0.00243   -0.00094   -0.05200
 11 Pd    0.00280   -0.00803   -0.04412
 12 Pd   -0.01651   -0.00242   -0.04293
 13 Pd   -0.03850   -0.02939   -0.00740
 14 Pd    0.00532   -0.01209    0.01631
 15 Pd   -0.04099    0.00216    0.01332
 16 Pd    0.00224   -0.00171   -0.00259
 17 Au   -0.03149   -0.01127    0.01452
 18 Pd    0.01394    0.00274   -0.01169
 19 Pd   -0.00667   -0.02581    0.01738
 20 Pd    0.01047    0.00738   -0.00166
 21 Pd   -0.00713   -0.00954   -0.01789
 22 Pd   -0.01239   -0.00703    0.02879
 23 Pd    0.03019    0.00522   -0.00792
 24 Pd    0.00291    0.02625    0.01418
 25 Au    0.04161   -0.00647   -0.00616
 26 Au   -0.00684   -0.01794    0.04459
 27 Au    0.01411    0.00360    0.05165
 28 Pd    0.01349   -0.00001   -0.00155
 29 Pd    0.00289   -0.00438    0.00296
 30 Pd   -0.00346   -0.00641   -0.01196
 31 Pd   -0.00740    0.00655   -0.02828
 32 Pd    0.02197    0.00657    0.04147
 33 Pd    0.03496   -0.00655    0.00761
 34 Pd    0.00432   -0.03193   -0.00990
 35 Pd    0.04465    0.02247    0.00403
 36 Pd    0.01020    0.01530    0.00965
 37 Pd    0.02024   -0.00486   -0.01456
 38 Pd   -0.01121   -0.00908   -0.00194
 39 Pd    0.00174    0.01815    0.01577

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988017   -0.033705    9.887927    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.043089    2.006149    9.995536    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007413    2.005751   11.961734    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007634   -0.011525   11.984950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.013736   -0.027971   14.009903    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994918    1.993340   13.998568    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998718    2.006425   16.033121    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988994   -0.012870   16.024501    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.013148   -0.005885   18.154764    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980674    2.002916   18.050422    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.990111    4.044316    9.886400    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.030275    6.014451   10.026886    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987243    6.016585   11.994448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010038    4.023368   12.000018    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992431    4.043216   13.995564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988751    6.030598   13.994241    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988006    6.015269   16.035486    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981245    4.025742   16.033110    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962244    4.017926   18.015863    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009098    6.022733   18.021117    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.997378   -0.007139   10.035372    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.931100    2.001898   10.012010    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.984403    2.007049   11.997626    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970988   -0.025310   11.991115    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.977334   -0.026800   13.981984    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983690    2.016428   13.994290    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.987886    2.005035   16.058853    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.989288   -0.028279   16.052555    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.971301   -0.037233   18.039527    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001702    2.041488   18.037057    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996164    4.017379   10.033986    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.946247    6.019564   10.009973    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.000730    6.015790   12.004159    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.968619    4.034100   11.972969    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.992273    4.042014   13.988956    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.988217    6.004046   13.991983    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998618    6.013705   16.013588    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.988504    4.034316   16.024061    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.018705    4.043804   18.045431    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.973743    5.978175   18.037370    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:26:38  -115.278653  -2.85
iter:   2 09:27:15  -115.285783  -2.90  -2.48
iter:   3 09:27:53  -115.261915c -3.51  -2.59
iter:   4 09:28:32  -115.055602c -4.06  -2.51
iter:   5 09:29:11  -115.051251c -4.96  -3.23
iter:   6 09:29:48  -115.048987c -4.80  -3.36
iter:   7 09:30:24  -115.048663c -5.32  -3.57
iter:   8 09:31:03  -115.048571c -5.95  -3.70
iter:   9 09:31:42  -115.048834c -5.64  -3.76
iter:  10 09:32:18  -115.048739c -6.15  -3.95
iter:  11 09:32:57  -115.048594c -6.45  -4.12c
iter:  12 09:33:35  -115.048723c -6.73  -4.02c
iter:  13 09:34:14  -115.048533c -6.45  -4.19c
iter:  14 09:34:53  -115.048505c -6.91  -4.47c
iter:  15 09:35:30  -115.048459c -7.33  -4.57c
iter:  16 09:36:08  -115.048458c -7.58c -4.59c

Converged after 16 iterations.

Dipole moment: (-5.954775, 9.621460, 0.029247) |e|*Ang

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

Kinetic:       -195.683462
Potential:      +25.305215
External:        +0.000000
XC:             +59.400606
Entropy (-ST):   -2.199896
Local:           -2.970869
--------------------------
Free energy:   -116.148406
Extrapolated:  -115.048458

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51472    1.44500
  0   299     -0.48938    1.33791
  0   300     -0.44816    1.14465
  0   301     -0.41611    0.98538

  1   298     -0.47879    1.29019
  1   299     -0.44256    1.11713
  1   300     -0.39172    0.86428
  1   301     -0.36912    0.75549


Fermi level: -0.41903

No gap

Forces in eV/Ang:
  0 Au    0.00227    0.01013   -0.02116
  1 Pd    0.00124   -0.00169   -0.03494
  2 Au   -0.00995    0.00311   -0.00322
  3 Pd    0.00245   -0.01123    0.01168
  4 Pd   -0.00038    0.00702   -0.00987
  5 Pd   -0.02672   -0.00531    0.00912
  6 Pd    0.00519    0.00280    0.01972
  7 Pd   -0.00837    0.00349    0.01990
  8 Au   -0.00638   -0.00144    0.01010
  9 Pd   -0.00120    0.00366    0.00852
 10 Au   -0.00592   -0.01075   -0.02160
 11 Pd    0.00267    0.00551   -0.02748
 12 Pd    0.00747   -0.00006   -0.01911
 13 Pd    0.00317    0.00868   -0.00493
 14 Pd   -0.00382   -0.01543    0.00918
 15 Pd   -0.00850    0.00938   -0.00006
 16 Pd    0.00040    0.00220    0.00027
 17 Au    0.00420   -0.00369   -0.00518
 18 Pd    0.00758   -0.00106    0.00344
 19 Pd   -0.01476   -0.01415    0.01470
 20 Pd    0.00044    0.00730    0.00559
 21 Pd   -0.00207   -0.00173   -0.03245
 22 Pd    0.00774    0.00136    0.00008
 23 Pd    0.00070    0.00765   -0.00945
 24 Pd   -0.00346    0.00729    0.01943
 25 Au    0.02478   -0.00028   -0.00123
 26 Au   -0.00676    0.00175    0.00389
 27 Au    0.00305   -0.00777    0.01228
 28 Pd    0.01084    0.00986    0.01107
 29 Pd   -0.00278    0.00210    0.01928
 30 Pd    0.00461   -0.00788    0.00606
 31 Pd   -0.00281   -0.00147   -0.02715
 32 Pd   -0.00916   -0.00085    0.02473
 33 Pd    0.00001   -0.00593    0.01698
 34 Pd    0.00726   -0.01514   -0.00372
 35 Pd    0.01656    0.01253    0.01349
 36 Pd    0.00201    0.00553   -0.00139
 37 Pd    0.00727    0.00140    0.01052
 38 Pd   -0.00626   -0.01885   -0.01440
 39 Pd    0.00421    0.00887    0.00652

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.675    17.675   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     62.515    62.515   1.4% ||
Hamiltonian:                                10.753     0.054   0.0% |
 Atomic:                                     3.039     2.339   0.1% |
  XC Correction:                             0.701     0.701   0.0% |
 Calculate atomic Hamiltonians:              4.914     4.914   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 2.708     2.708   0.1% |
LCAO initialization:                        66.095     0.347   0.0% |
 LCAO eigensolver:                           5.878     0.003   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.353     0.353   0.0% |
  Potential matrix:                          5.393     5.393   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              58.599    58.599   1.3% ||
 Set positions (LCAO WFS):                   1.271     0.267   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.720     0.720   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.513     0.513   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                4400.733   265.074   5.8% |-|
 Davidson:                                3563.762   686.376  15.0% |-----|
  Apply H:                                 351.699   343.584   7.5% |--|
   HMM T:                                    8.115     8.115   0.2% |
  Subspace diag:                           620.504     0.027   0.0% |
   calc_h_matrix:                          456.755   105.589   2.3% ||
    Apply H:                               351.166   342.607   7.5% |--|
     HMM T:                                  8.559     8.559   0.2% |
   diagonalize:                             14.085    14.085   0.3% |
   rotate_psi:                             149.637   149.637   3.3% ||
  calc. matrices:                         1330.572   637.758  13.9% |-----|
   Apply H:                                692.814   676.501  14.8% |-----|
    HMM T:                                  16.313    16.313   0.4% |
  diagonalize:                             315.385   315.385   6.9% |--|
  rotate_psi:                              259.226   259.226   5.7% |-|
 Density:                                  358.556     0.005   0.0% |
  Atomic density matrices:                   0.994     0.994   0.0% |
  Mix:                                     143.628   143.628   3.1% ||
  Multipole moments:                         0.069     0.069   0.0% |
  Pseudo density:                          213.861   213.856   4.7% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              200.096     1.167   0.0% |
  Atomic:                                   31.361    16.297   0.4% |
   XC Correction:                           15.064    15.064   0.3% |
  Calculate atomic Hamiltonians:           108.192   108.192   2.4% ||
  Communicate:                               0.039     0.039   0.0% |
  Poisson:                                   0.735     0.735   0.0% |
  XC 3D grid:                               58.602    58.602   1.3% ||
 Orthonormalize:                            13.245     0.002   0.0% |
  calc_s_matrix:                             2.360     2.360   0.1% |
  inverse-cholesky:                          0.197     0.197   0.0% |
  projections:                               7.135     7.135   0.2% |
  rotate_psi_s:                              3.550     3.550   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      26.214    26.214   0.6% |
-------------------------------------------------------------------
Total:                                              4584.522 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 09:36:22 2023
