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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    86680
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.96 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     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 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     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 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au     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 11:16:59  -152.053066
iter:   2 11:17:44  -143.512896  -1.28  -1.21
iter:   3 11:18:30  -145.937360  -1.59  -1.26
iter:   4 11:19:14  -160.109786  -1.13  -1.26
iter:   5 11:19:58  -141.268055  -0.73  -1.24
iter:   6 11:20:44  -130.164586  -1.23  -1.52
iter:   7 11:21:31  -120.964785  -1.63  -1.76
iter:   8 11:22:17  -119.714522  -2.23  -1.82
iter:   9 11:23:03  -119.421071  -2.29  -1.88
iter:  10 11:23:49  -118.241659  -2.33  -1.93
iter:  11 11:24:36  -117.795447  -2.72  -2.08
iter:  12 11:25:21  -117.737267  -2.86  -2.17
iter:  13 11:26:07  -117.665437c -3.02  -2.25
iter:  14 11:26:53  -117.544855c -3.01  -2.26
iter:  15 11:27:38  -117.498594c -3.17  -2.32
iter:  16 11:28:23  -117.601923c -3.48  -2.42
iter:  17 11:29:08  -117.354530c -3.52  -2.36
iter:  18 11:29:54  -117.333545c -3.79  -2.63
iter:  19 11:30:39  -117.341976c -4.29  -2.79
iter:  20 11:31:25  -117.324148c -3.98  -2.76
iter:  21 11:32:10  -117.322352c -4.80  -3.12
iter:  22 11:32:57  -117.321053c -4.97  -3.24
iter:  23 11:33:53  -117.320734c -4.91  -3.40
iter:  24 11:34:42  -117.325774c -5.22  -3.60
iter:  25 11:35:30  -117.320326c -5.74  -3.31
iter:  26 11:36:17  -117.320124c -5.97  -3.76
iter:  27 11:37:03  -117.320021c -6.10  -3.85
iter:  28 11:37:51  -117.320142c -6.37  -3.98
iter:  29 11:38:38  -117.320130c -6.43  -4.09c
iter:  30 11:39:24  -117.320319c -6.81  -4.23c
iter:  31 11:40:10  -117.320092c -6.91  -4.08c
iter:  32 11:40:56  -117.320083c -6.71  -4.15c
iter:  33 11:41:43  -117.320098c -7.39  -4.54c
iter:  34 11:42:31  -117.320101c -7.80c -4.64c

Converged after 34 iterations.

Dipole moment: (-3.806635, 0.202742, 0.205829) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -185.755658
Potential:      +13.059777
External:        +0.000000
XC:             +59.611093
Entropy (-ST):   -2.319335
Local:           -3.075646
--------------------------
Free energy:   -118.479768
Extrapolated:  -117.320101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27063    1.40288
  0   307     -0.23565    1.24693
  0   308     -0.21844    1.16462
  0   309     -0.18783    1.01307

  1   306     -0.20944    1.12050
  1   307     -0.19414    1.04461
  1   308     -0.17923    0.97009
  1   309     -0.16416    0.89508


Fermi level: -0.18522

No gap

Forces in eV/Ang:
  0 Pd    0.08925   -0.10545    0.15240
  1 Pd    0.00664    0.01786    0.24805
  2 Pd    0.27223   -0.00073   -0.05818
  3 Pd    0.00375    0.10536   -0.21395
  4 Au   -0.17682   -0.00202   -0.20582
  5 Pd    0.14011    0.26045   -0.14872
  6 Pd   -0.14751    0.37378    0.02661
  7 Au    0.21472    0.34873   -0.00819
  8 Au   -0.33409    0.13989    0.52113
  9 Pd    0.09903    0.25923    0.25597
 10 Pd    0.22463    0.08886    0.03943
 11 Pd   -0.13535   -0.00937    0.12196
 12 Pd    0.11730    0.01115   -0.21308
 13 Pd   -0.12087   -0.11687   -0.11523
 14 Pd    0.16667    0.00853    0.12697
 15 Pd   -0.12400   -0.28229   -0.21810
 16 Pd   -0.28864   -0.36622   -0.06038
 17 Pd   -0.11751   -0.27825   -0.13300
 18 Pd   -0.06043   -0.11885    0.08899
 19 Au   -0.06292   -0.21395    0.96565
 20 Pd   -0.01381   -0.04677   -1.02474
 21 Pd   -0.07402    0.04782    0.04428
 22 Au   -0.00669   -0.18699   -0.48589
 23 Pd   -0.27764   -0.12966    0.04770
 24 Pd    0.00660   -0.04340   -0.09585
 25 Pd    0.12546    0.26891   -0.15006
 26 Pd   -0.14194    0.00690    0.16799
 27 Pd    0.14579    0.09252    0.05289
 28 Pd   -0.14436    0.11692    0.06029
 29 Pd    0.21183    0.24743    0.06412
 30 Pd   -0.08440    0.09149   -0.18856
 31 Pd   -0.22069   -0.04908   -0.05755
 32 Pd    0.13967    0.13588   -0.02314
 33 Au   -0.17463    0.18096   -0.14768
 34 Au    0.17116    0.04563    0.07057
 35 Pd   -0.15752   -0.26127    0.16257
 36 Pd    0.11289   -0.01718    0.13419
 37 Au    0.39878   -0.15272   -0.05567
 38 Pd    0.11293   -0.11935    0.17805
 39 Pd    0.06455   -0.25263    0.17377
 40 Pd    0.05111   -0.09432   -0.05934

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997135   -0.010545   10.015240    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994320    2.007233   10.024805    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015432    2.005375   11.999630    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994032    0.010536   11.984053    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.970527   -0.000202   13.990313    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007667    2.031493   13.996023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973458    2.042825   16.019003    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.015129    0.034873   16.015523    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.954801    0.013989   18.073902    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003559    2.031370   18.047386    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010673    4.019781   10.003943    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980122    6.015405   10.012196    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999939    6.017457   11.984140    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981569    3.999208   11.993924    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004876    4.011748   14.023592    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981257    5.988113   13.989085    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.959345    5.979721   16.010304    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981906    3.983070   16.003043    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.982166    3.999010   18.030689    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.987365    5.994947   18.118355    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992275    4.006218   19.924763    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991702    0.004782   10.004428    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982093    1.986748    9.951411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.971340    1.992482   12.010217    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983422   -0.004340   11.995863    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011650    0.026891   13.995889    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968568    2.006137   14.027694    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013683    2.014699   16.021631    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968326    0.011692   16.022371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.020287    0.024743   18.028201    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974322    2.014596   18.002933    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.977035    4.005987    9.994245    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.996729    6.029930    9.997686    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.981641    6.034439   11.990679    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999878    4.015458   12.012504    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983352    3.984768   14.027152    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994051    6.014624   14.024314    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.038982    6.001071   16.010775    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994054    3.998959   16.034147    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.005559    3.985632   18.039166    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987873    6.006910   18.015855    ( 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 11:43:42  -121.785089  -1.41
iter:   2 11:44:29  -125.027720  -1.77  -1.92
iter:   3 11:45:16  -121.994332  -2.03  -1.83
iter:   4 11:46:03  -118.296461  -2.51  -1.93
iter:   5 11:46:49  -117.905673  -2.96  -2.24
iter:   6 11:47:36  -117.692993  -3.18  -2.40
iter:   7 11:48:24  -117.657039c -3.28  -2.59
iter:   8 11:49:11  -117.615334c -3.85  -2.74
iter:   9 11:49:58  -117.607813c -4.28  -2.89
iter:  10 11:50:44  -117.602501c -4.61  -3.01
iter:  11 11:51:24  -117.601012c -4.35  -3.10
iter:  12 11:52:09  -117.601004c -4.78  -3.21
iter:  13 11:52:56  -117.600927c -5.22  -3.34
iter:  14 11:53:42  -117.600280c -5.29  -3.36
iter:  15 11:54:30  -117.599684c -5.06  -3.52
iter:  16 11:55:17  -117.599084c -5.42  -3.60
iter:  17 11:56:04  -117.599047c -5.86  -3.74
iter:  18 11:56:50  -117.598806c -5.88  -3.78
iter:  19 11:57:36  -117.598833c -6.19  -3.85
iter:  20 11:58:21  -117.598612c -6.61  -3.91
iter:  21 11:59:06  -117.598581c -6.60  -3.97
iter:  22 11:59:52  -117.598590c -6.44  -4.00c
iter:  23 12:00:38  -117.598602c -6.71  -4.11c
iter:  24 12:01:23  -117.598719c -6.71  -4.22c
iter:  25 12:02:10  -117.598676c -6.81  -4.25c
iter:  26 12:02:57  -117.598766c -7.18  -4.35c
iter:  27 12:03:43  -117.598707c -7.09  -4.32c
iter:  28 12:04:29  -117.598651c -7.00  -4.43c
iter:  29 12:05:16  -117.598644c -7.65c -4.56c

Converged after 29 iterations.

Dipole moment: (-3.429802, -4.906397, 0.197340) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -193.562315
Potential:      +19.831753
External:        +0.000000
XC:             +60.407935
Entropy (-ST):   -2.324112
Local:           -3.113960
--------------------------
Free energy:   -118.760700
Extrapolated:  -117.598644

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27441    1.39173
  0   307     -0.24623    1.26635
  0   308     -0.22280    1.15455
  0   309     -0.19537    1.01865

  1   306     -0.21555    1.11900
  1   307     -0.20202    1.05185
  1   308     -0.18174    0.95055
  1   309     -0.16565    0.87075


Fermi level: -0.19164

No gap

Forces in eV/Ang:
  0 Pd    0.04093   -0.02004    0.02697
  1 Pd    0.00278    0.01298    0.02313
  2 Pd   -0.08025    0.02602   -0.04494
  3 Pd   -0.03884    0.00444    0.03030
  4 Au    0.08106    0.03932    0.08366
  5 Pd   -0.05131   -0.03677   -0.02357
  6 Pd    0.01501   -0.08784    0.01502
  7 Au   -0.10573   -0.12852    0.16566
  8 Au   -0.02535    0.04596    0.11727
  9 Pd    0.01259   -0.08653    0.02510
 10 Pd    0.05777   -0.00878   -0.03386
 11 Pd   -0.06218   -0.01168   -0.02558
 12 Pd    0.01446   -0.00684   -0.02386
 13 Pd    0.01704    0.01689   -0.04974
 14 Pd   -0.01799   -0.04247   -0.06831
 15 Pd    0.00636    0.02954    0.04570
 16 Pd    0.13992    0.09312    0.14744
 17 Pd    0.04474    0.07536    0.13497
 18 Pd   -0.15256   -0.06596    0.03708
 19 Au    0.00434    0.37269    0.01365
 20 Pd   -0.02119   -0.21213   -0.26210
 21 Pd   -0.03260    0.05275   -0.05719
 22 Au    0.00410   -0.01135   -0.17564
 23 Pd    0.10359    0.05608   -0.09624
 24 Pd   -0.00203    0.06481   -0.09005
 25 Pd   -0.01397   -0.00892   -0.03419
 26 Pd    0.01179    0.06138   -0.05469
 27 Pd    0.01844    0.06713    0.05376
 28 Pd    0.07707    0.05124    0.03176
 29 Pd    0.04033    0.06631    0.02122
 30 Pd   -0.04106    0.06431    0.00400
 31 Pd   -0.04332   -0.04960    0.04084
 32 Pd    0.04713    0.03210   -0.00356
 33 Au    0.03857   -0.08303    0.03405
 34 Au   -0.04819   -0.08746   -0.04822
 35 Pd    0.03379    0.00225   -0.05483
 36 Pd   -0.01818   -0.06032   -0.08874
 37 Au   -0.22470   -0.02340    0.10126
 38 Pd   -0.00779   -0.06252    0.06371
 39 Pd    0.14695   -0.08043   -0.01162
 40 Pd    0.03507   -0.06004    0.03886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002456   -0.014000   10.020034    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994689    2.008776   10.030531    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011153    2.007966   11.994335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990200    0.012430   11.984139    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976201    0.003702   13.995847    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004464    2.031400   13.991619    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972929    2.039184   16.020871    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007511    0.026820   16.031977    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.947668    0.020511   18.092802    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006181    2.026284   18.053419    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.019541    4.020126   10.001100    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972040    6.014108   10.011317    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003000    6.016926   11.978821    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981610    3.999288   11.987364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005371    4.007618   14.018508    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980186    5.987183   13.990654    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.969366    5.983994   16.024218    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984763    3.986778   16.014711    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966078    3.990778   18.035622    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.986933    6.029274   18.133009    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.989966    3.984361   19.884450    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987423    0.010715    9.999318    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982411    1.983039    9.927160    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.977878    1.996305   12.001249    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983309    0.001544   11.985539    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011979    0.029700   13.990405    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967794    2.012370   14.024537    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.017534    2.022685   16.027735    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974047    0.018426   16.026377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027236    0.034779   18.031206    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969055    2.022286   18.000739    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.969666    4.000351    9.997538    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.003364    6.035010    9.997012    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.983095    6.028625   11.992052    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997414    4.007340   12.008653    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984563    3.981398   14.023907    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993786    6.008355   14.017287    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.021998    5.996629   16.020135    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994829    3.991064   16.042968    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.021143    3.974112   18.040395    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.992083    5.999608   18.018925    ( 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 12:06:26  -118.507712  -2.33
iter:   2 12:07:13  -120.204070  -2.29  -2.25
iter:   3 12:07:59  -119.389019  -2.55  -2.08
iter:   4 12:08:45  -117.713682  -3.20  -2.12
iter:   5 12:09:32  -117.666753  -3.92  -2.85
iter:   6 12:10:17  -117.659463c -4.51  -3.04
iter:   7 12:11:03  -117.655490c -4.48  -3.16
iter:   8 12:11:50  -117.653727c -4.87  -3.33
iter:   9 12:12:35  -117.653252c -5.20  -3.44
iter:  10 12:13:21  -117.653093c -5.64  -3.56
iter:  11 12:14:08  -117.653963c -5.33  -3.66
iter:  12 12:14:54  -117.653521c -5.92  -3.73
iter:  13 12:15:40  -117.653557c -6.28  -3.84
iter:  14 12:16:27  -117.653366c -6.46  -3.92
iter:  15 12:17:13  -117.653093c -6.01  -4.04c
iter:  16 12:17:59  -117.652998c -6.51  -4.13c
iter:  17 12:18:45  -117.652942c -6.90  -4.22c
iter:  18 12:19:31  -117.653013c -6.86  -4.29c
iter:  19 12:20:17  -117.652913c -7.17  -4.23c
iter:  20 12:21:03  -117.652926c -7.67c -4.45c

Converged after 20 iterations.

Dipole moment: (-3.316947, -6.359694, 0.189435) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -195.189123
Potential:      +21.093843
External:        +0.000000
XC:             +60.685137
Entropy (-ST):   -2.321849
Local:           -3.081859
--------------------------
Free energy:   -118.813850
Extrapolated:  -117.652926

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27720    1.38586
  0   307     -0.25245    1.27582
  0   308     -0.22447    1.14230
  0   309     -0.19949    1.01838

  1   306     -0.21988    1.11972
  1   307     -0.20701    1.05591
  1   308     -0.18626    0.95223
  1   309     -0.16923    0.86786


Fermi level: -0.19582

No gap

Forces in eV/Ang:
  0 Pd    0.02552    0.01398   -0.00890
  1 Pd   -0.00968   -0.00761   -0.01389
  2 Pd   -0.07603   -0.00151   -0.03868
  3 Pd    0.01910   -0.01599    0.03705
  4 Au   -0.00203   -0.01060    0.02724
  5 Pd    0.00155   -0.03060    0.03161
  6 Pd    0.04850   -0.04904    0.01417
  7 Au   -0.02040   -0.00718    0.05340
  8 Au   -0.06162    0.06580    0.09868
  9 Pd   -0.00099   -0.13526   -0.06512
 10 Pd   -0.00283   -0.02252   -0.04186
 11 Pd    0.00725    0.00819   -0.02490
 12 Pd   -0.02826   -0.00601    0.04954
 13 Pd    0.01464    0.01660    0.01974
 14 Pd   -0.00402    0.00923    0.00301
 15 Pd    0.00418    0.01656    0.02744
 16 Pd    0.03531    0.02860    0.06550
 17 Pd   -0.01095    0.03899    0.11418
 18 Pd   -0.05004   -0.00613   -0.00107
 19 Au    0.00882    0.15452    0.05132
 20 Pd   -0.01529   -0.09807   -0.11764
 21 Pd   -0.03528   -0.00031   -0.02267
 22 Au    0.02485    0.01333   -0.12869
 23 Pd    0.06025    0.00556   -0.04863
 24 Pd    0.00691    0.03487   -0.02138
 25 Pd   -0.01539   -0.01735    0.03522
 26 Pd    0.01924   -0.00842   -0.02839
 27 Pd   -0.06131   -0.03456   -0.03711
 28 Pd    0.00792   -0.05287   -0.01158
 29 Pd    0.06064    0.03966    0.01216
 30 Pd    0.00411   -0.00239    0.05817
 31 Pd   -0.00376   -0.01298    0.00067
 32 Pd    0.00778   -0.00153    0.00626
 33 Au    0.02086   -0.00982   -0.01866
 34 Au   -0.00558   -0.03545   -0.10915
 35 Pd   -0.00176    0.02342   -0.00821
 36 Pd    0.00048    0.00051    0.02961
 37 Au   -0.03565    0.01643    0.04504
 38 Pd    0.01043    0.06660   -0.05202
 39 Pd    0.04663    0.02544    0.00055
 40 Pd   -0.00225   -0.01321    0.00224

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.008979   -0.013956   10.021604    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993413    2.008340   10.032389    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999985    2.008717   11.986056    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991660    0.011488   11.988238    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976778    0.003567   14.000589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004490    2.028608   13.993659    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979003    2.033070   16.023916    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.003075    0.025181   16.046245    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.933237    0.033947   18.118653    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007739    2.005756   18.047701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.024096    4.017490    9.993972    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.969094    6.014786   10.008093    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000730    6.015895   11.982763    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982971    4.000990   11.987030    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006149    4.007508   14.017945    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979520    5.987305   13.993832    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976437    5.987310   16.038976    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983347    3.992083   16.035458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951964    3.985869   18.037974    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.987651    6.064146   18.153279    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986677    3.960888   19.843978    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979930    0.013264    9.994267    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.986243    1.982304    9.894991    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987480    1.997666   11.990831    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984359    0.008742   11.977694    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010678    0.030075   13.992572    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969390    2.013513   14.020251    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010771    2.021156   16.024820    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976380    0.013827   16.026581    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.040570    0.046368   18.034647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967068    2.025503   18.007349    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.964713    3.995894    9.998475    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008066    6.037684    9.997537    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.985546    6.026233   11.988688    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.996865    3.999222   11.991187    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983625    3.981782   14.022601    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994570    6.005928   14.020061    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.013022    5.996329   16.030103    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997513    3.997282   16.039730    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034579    3.971768   18.042195    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993711    5.994159   18.020003    ( 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 12:22:12  -118.712958  -2.35
iter:   2 12:22:54  -129.400996  -1.93  -2.20
iter:   3 12:23:38  -118.635045  -2.34  -1.74
iter:   4 12:24:24  -117.800190  -2.97  -2.29
iter:   5 12:25:12  -117.702511  -3.63  -2.72
iter:   6 12:26:00  -117.708889c -4.38  -3.02
iter:   7 12:26:46  -117.692444c -4.67  -3.00
iter:   8 12:27:35  -117.686252c -4.49  -3.23
iter:   9 12:28:22  -117.686060c -5.16  -3.46
iter:  10 12:29:08  -117.685702c -5.62  -3.52
iter:  11 12:29:52  -117.685824c -5.70  -3.65
iter:  12 12:30:34  -117.685802c -5.47  -3.65
iter:  13 12:31:20  -117.685727c -6.04  -3.88
iter:  14 12:32:07  -117.685839c -6.38  -4.01c
iter:  15 12:32:53  -117.685547c -6.24  -3.96
iter:  16 12:33:39  -117.685463c -6.59  -4.23c
iter:  17 12:34:26  -117.685454c -7.12  -4.24c
iter:  18 12:35:11  -117.685389c -7.02  -4.31c
iter:  19 12:35:58  -117.685373c -7.06  -4.38c
iter:  20 12:36:44  -117.685364c -7.64c -4.52c

Converged after 20 iterations.

Dipole moment: (-3.075734, -7.592828, 0.179116) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -197.433260
Potential:      +22.890374
External:        +0.000000
XC:             +61.086583
Entropy (-ST):   -2.318399
Local:           -3.069862
--------------------------
Free energy:   -118.844564
Extrapolated:  -117.685364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28446    1.38707
  0   307     -0.26039    1.28029
  0   308     -0.23024    1.13641
  0   309     -0.20514    1.01176

  1   306     -0.22671    1.11906
  1   307     -0.21466    1.05927
  1   308     -0.19329    0.95254
  1   309     -0.17556    0.86471


Fermi level: -0.20279

No gap

Forces in eV/Ang:
  0 Pd    0.01356    0.00630   -0.01543
  1 Pd   -0.01242   -0.01078   -0.00907
  2 Pd    0.00597   -0.01084    0.00491
  3 Pd    0.01179   -0.00014    0.03271
  4 Au   -0.00975   -0.01275   -0.00566
  5 Pd   -0.00420    0.00580    0.00584
  6 Pd   -0.02216   -0.00233    0.00567
  7 Au   -0.00764   -0.02506   -0.02726
  8 Au   -0.06208    0.02399    0.06118
  9 Pd    0.00522   -0.08869   -0.04883
 10 Pd    0.00110   -0.00053   -0.03008
 11 Pd    0.01118    0.00518   -0.00213
 12 Pd   -0.02103   -0.00938    0.02730
 13 Pd   -0.01083   -0.01210    0.02986
 14 Pd    0.00065   -0.00040    0.01910
 15 Pd    0.01110    0.00861    0.03169
 16 Pd    0.01567    0.02589    0.03628
 17 Pd   -0.01155    0.02179    0.06046
 18 Pd    0.00238    0.01107   -0.02191
 19 Au   -0.00083    0.01903    0.06560
 20 Pd   -0.01065   -0.01365   -0.00275
 21 Pd   -0.00959   -0.01049   -0.00904
 22 Au    0.01071   -0.00594   -0.08261
 23 Pd    0.00504   -0.01887    0.00283
 24 Pd   -0.01010   -0.00052   -0.00209
 25 Pd    0.00064   -0.02498    0.01511
 26 Pd    0.00810   -0.00124    0.01415
 27 Pd    0.02006   -0.00202   -0.02877
 28 Pd    0.00274   -0.01394    0.00398
 29 Pd    0.05550    0.00937    0.02037
 30 Pd    0.00035    0.00983    0.00588
 31 Pd   -0.00015    0.00368   -0.03328
 32 Pd    0.00145    0.00202   -0.00411
 33 Au    0.02703    0.02287    0.00041
 34 Au    0.00504    0.02197   -0.02690
 35 Pd    0.00002    0.01707    0.00783
 36 Pd   -0.01212   -0.00088   -0.00036
 37 Au    0.00804    0.02338    0.01291
 38 Pd   -0.00094   -0.00861   -0.05029
 39 Pd   -0.00845    0.02821   -0.02139
 40 Pd   -0.00742    0.02099    0.02115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.013791   -0.013759   10.020829    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991335    2.006953   10.032886    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997294    2.007813   11.983458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993106    0.011657   11.993871    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976316    0.002367   14.001822    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003496    2.028951   13.994132    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977240    2.030824   16.025942    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.999655    0.020110   16.049159    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.918608    0.042467   18.138614    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009500    1.986631   18.040404    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.027336    4.016840    9.987187    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.968318    6.015486   10.006873    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997730    6.014174   11.986630    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981655    3.999598   11.989969    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006741    4.006709   14.019806    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980606    5.988092   13.999313    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982087    5.992292   16.050694    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981645    3.997033   16.051866    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945486    3.984520   18.036433    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.987583    6.082379   18.172095    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.983802    3.948489   19.824042    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975618    0.013554    9.990709    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.988909    1.980376    9.869278    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991709    1.995839   11.986818    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983183    0.011654   11.973288    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010610    0.027378   13.994228    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970706    2.014749   14.020740    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012615    2.021936   16.020978    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.978257    0.011839   16.027981    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.053768    0.052999   18.039148    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965547    2.029267   18.009444    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.961764    3.994139    9.994441    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.010910    6.039768    9.996947    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.990183    6.028063   11.987874    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997208    3.998760   11.981830    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983393    3.983461   14.022991    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993126    6.004010   14.019717    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.009176    5.998668   16.036320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998396    3.996263   16.033311    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039909    3.972882   18.040028    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.993889    5.994281   18.023823    ( 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 12:37:53  -117.886365  -2.77
iter:   2 12:38:38  -119.830074  -2.74  -2.56
iter:   3 12:39:24  -117.853171  -3.05  -2.09
iter:   4 12:40:09  -117.703643  -3.82  -2.63
iter:   5 12:40:55  -117.701322c -4.50  -3.26
iter:   6 12:41:40  -117.698802c -4.82  -3.27
iter:   7 12:42:25  -117.696837c -4.99  -3.48
iter:   8 12:43:10  -117.696594c -5.50  -3.60
iter:   9 12:43:56  -117.696648c -5.70  -3.71
iter:  10 12:44:41  -117.696881c -5.90  -3.88
iter:  11 12:45:27  -117.696889c -6.05  -3.83
iter:  12 12:46:13  -117.696687c -6.33  -3.93
iter:  13 12:46:58  -117.696575c -6.59  -4.14c
iter:  14 12:47:44  -117.696581c -6.93  -4.28c
iter:  15 12:48:30  -117.696450c -6.66  -4.27c
iter:  16 12:49:15  -117.696431c -7.09  -4.46c
iter:  17 12:50:00  -117.696421c -7.38  -4.54c
iter:  18 12:50:46  -117.696416c -7.60c -4.43c

Converged after 18 iterations.

Dipole moment: (-2.829369, -7.922490, 0.174633) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -199.393746
Potential:      +24.510869
External:        +0.000000
XC:             +61.425718
Entropy (-ST):   -2.315656
Local:           -3.081429
--------------------------
Free energy:   -118.854244
Extrapolated:  -117.696416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29057    1.39076
  0   307     -0.26604    1.28216
  0   308     -0.23583    1.13809
  0   309     -0.20944    1.00703

  1   306     -0.23148    1.11670
  1   307     -0.21958    1.05766
  1   308     -0.19841    0.95194
  1   309     -0.17991    0.86030


Fermi level: -0.20803

No gap

Forces in eV/Ang:
  0 Pd    0.00320    0.00045   -0.01024
  1 Pd   -0.00374   -0.00866   -0.01036
  2 Pd   -0.00526   -0.00249   -0.00201
  3 Pd    0.00562   -0.01085    0.00715
  4 Au   -0.02205   -0.01111   -0.01342
  5 Pd    0.00744    0.00931    0.02868
  6 Pd   -0.00333   -0.00808    0.00002
  7 Au    0.00819    0.00215   -0.02700
  8 Au   -0.02470   -0.00135    0.02588
  9 Pd    0.00424   -0.03260   -0.02142
 10 Pd   -0.00400    0.00139   -0.01359
 11 Pd    0.01382    0.00118    0.01816
 12 Pd    0.00603   -0.00224    0.00394
 13 Pd    0.00445    0.00668    0.00807
 14 Pd    0.00434    0.01497    0.02332
 15 Pd    0.00439   -0.01302    0.00095
 16 Pd   -0.02485    0.00933    0.00841
 17 Pd   -0.00459   -0.00570    0.00886
 18 Pd    0.01561    0.01152   -0.01892
 19 Au   -0.00385   -0.00587    0.04477
 20 Pd   -0.00517   -0.00459    0.03505
 21 Pd    0.00030   -0.00741   -0.00832
 22 Au    0.00439   -0.00360   -0.01805
 23 Pd    0.00211   -0.00179    0.00497
 24 Pd    0.00615    0.01189   -0.00650
 25 Pd    0.00871   -0.00124    0.01349
 26 Pd    0.00112   -0.00968   -0.01587
 27 Pd   -0.00420   -0.01953   -0.02095
 28 Pd    0.00242   -0.01203   -0.00555
 29 Pd    0.02066   -0.00880    0.00577
 30 Pd   -0.00182    0.02417    0.00308
 31 Pd    0.00272    0.00550   -0.02075
 32 Pd    0.00092    0.00230   -0.01954
 33 Au   -0.01501    0.00118   -0.00951
 34 Au    0.00556   -0.01077   -0.00901
 35 Pd   -0.01135    0.01133    0.00310
 36 Pd    0.00562    0.00500    0.01767
 37 Au    0.03743    0.01313    0.00612
 38 Pd   -0.00069    0.02841   -0.01868
 39 Pd   -0.03033    0.01936   -0.01703
 40 Pd   -0.01001    0.01005    0.01120

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.715    15.715   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     77.570    77.570   1.3% ||
Hamiltonian:                                11.199     0.064   0.0% |
 Atomic:                                     2.563     1.902   0.0% |
  XC Correction:                             0.661     0.661   0.0% |
 Calculate atomic Hamiltonians:              5.463     5.463   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.035     0.035   0.0% |
 XC 3D grid:                                 3.072     3.072   0.1% |
LCAO initialization:                        73.875     0.533   0.0% |
 LCAO eigensolver:                           5.704     0.002   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.275     0.275   0.0% |
  Potential matrix:                          5.329     5.329   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              66.435    66.435   1.2% |
 Set positions (LCAO WFS):                   1.203     0.252   0.0% |
  Basic WFS set positions:                   0.015     0.015   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.655     0.655   0.0% |
  ST tci:                                    0.207     0.207   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.696     0.696   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                5564.655   566.023   9.8% |---|
 Davidson:                                4276.913   824.683  14.3% |-----|
  Apply H:                                 404.594   394.167   6.8% |--|
   HMM T:                                   10.427    10.427   0.2% |
  Subspace diag:                           770.191     0.029   0.0% |
   calc_h_matrix:                          573.028   131.309   2.3% ||
    Apply H:                               441.719   429.589   7.4% |--|
     HMM T:                                 12.130    12.130   0.2% |
   diagonalize:                             14.803    14.803   0.3% |
   rotate_psi:                             182.332   182.332   3.2% ||
  calc. matrices:                         1615.078   764.860  13.2% |----|
   Apply H:                                850.218   827.843  14.3% |-----|
    HMM T:                                  22.375    22.375   0.4% |
  diagonalize:                             345.184   345.184   6.0% |-|
  rotate_psi:                              317.183   317.183   5.5% |-|
 Density:                                  443.366     0.006   0.0% |
  Atomic density matrices:                   1.778     1.778   0.0% |
  Mix:                                     170.171   170.171   2.9% ||
  Multipole moments:                         0.084     0.084   0.0% |
  Pseudo density:                          271.327   271.321   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              263.706     1.276   0.0% |
  Atomic:                                   64.167    49.443   0.9% |
   XC Correction:                           14.724    14.724   0.3% |
  Calculate atomic Hamiltonians:           129.676   129.676   2.2% ||
  Communicate:                               0.065     0.065   0.0% |
  Poisson:                                   0.888     0.888   0.0% |
  XC 3D grid:                               67.633    67.633   1.2% |
 Orthonormalize:                            14.648     0.002   0.0% |
  calc_s_matrix:                             2.710     2.710   0.0% |
  inverse-cholesky:                          0.209     0.209   0.0% |
  projections:                               7.730     7.730   0.1% |
  rotate_psi_s:                              3.997     3.997   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.553    30.553   0.5% |
-------------------------------------------------------------------
Total:                                              5774.287 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:51:01 2023
