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

User:   lacmarco@node065.cluster
Date:   Mon Mar 27 10:48:06 2023
Arch:   x86_64
Pid:    7877
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: 184.66 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:50:12  -152.715991
iter:   2 10:50:56  -145.756111  -1.27  -1.20
iter:   3 10:51:40  -157.938254  -1.45  -1.26
iter:   4 10:52:23  -137.660786  -1.52  -1.21
iter:   5 10:53:08  -127.180604  -0.63  -1.31
iter:   6 10:53:52  -122.856818  -1.63  -1.68
iter:   7 10:54:37  -120.784805  -2.22  -1.79
iter:   8 10:55:20  -121.023939  -1.86  -1.83
iter:   9 10:56:05  -118.894935  -2.42  -1.90
iter:  10 10:56:49  -118.328251  -2.57  -2.00
iter:  11 10:57:32  -118.070404  -2.60  -2.08
iter:  12 10:58:16  -117.838723  -3.29  -2.24
iter:  13 10:58:59  -117.687666  -2.96  -2.32
iter:  14 10:59:43  -117.738732c -3.14  -2.53
iter:  15 11:00:26  -117.646521c -3.75  -2.53
iter:  16 11:01:11  -117.618049c -3.90  -2.65
iter:  17 11:01:54  -117.602264c -3.96  -2.87
iter:  18 11:02:38  -117.593674c -3.95  -2.88
iter:  19 11:03:22  -117.593890c -4.51  -3.08
iter:  20 11:04:05  -117.592746c -4.84  -3.15
iter:  21 11:04:49  -117.594117c -4.91  -3.33
iter:  22 11:05:32  -117.591522c -5.45  -3.26
iter:  23 11:06:16  -117.590572c -5.68  -3.49
iter:  24 11:07:00  -117.590144c -6.12  -3.63
iter:  25 11:07:44  -117.590132c -6.07  -3.70
iter:  26 11:08:27  -117.590132c -6.31  -3.76
iter:  27 11:09:17  -117.590200c -6.26  -3.83
iter:  28 11:10:06  -117.590322c -6.01  -3.91
iter:  29 11:10:55  -117.589992c -6.24  -3.65
iter:  30 11:11:43  -117.590033c -6.84  -4.27c
iter:  31 11:12:32  -117.590027c -7.22  -4.47c
iter:  32 11:13:21  -117.590102c -7.31  -4.39c
iter:  33 11:14:09  -117.590113c -7.59c -4.59c

Converged after 33 iterations.

Dipole moment: (-5.254862, 0.014027, 0.017443) |e|*Ang

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

Kinetic:       -188.613568
Potential:      +14.803980
External:        +0.000000
XC:             +60.442487
Entropy (-ST):   -2.296220
Local:           -3.074901
--------------------------
Free energy:   -118.738223
Extrapolated:  -117.590113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32167    1.32268
  0   307     -0.31526    1.29370
  0   308     -0.26840    1.06820
  0   309     -0.23620    0.90757

  1   306     -0.27780    1.11476
  1   307     -0.26633    1.05786
  1   308     -0.23955    0.92417
  1   309     -0.22790    0.86659


Fermi level: -0.25474

No gap

Forces in eV/Ang:
  0 Pd   -0.00572   -0.01278    0.25199
  1 Pd    0.01179    0.01004    0.26695
  2 Pd    0.11062   -0.11890   -0.10898
  3 Pd   -0.11491    0.11639   -0.11030
  4 Pd    0.00681    0.00041   -0.32707
  5 Pd    0.13852    0.14271   -0.28384
  6 Au   -0.40238    0.14710   -0.10528
  7 Au    0.17194   -0.35378    0.02311
  8 Pd   -0.16111   -0.14755    0.10163
  9 Au    0.17708   -0.10738    0.74113
 10 Pd    0.13010    0.00814    0.11735
 11 Pd   -0.12610   -0.01402    0.09644
 12 Pd    0.23454    0.11920   -0.22294
 13 Pd   -0.12084   -0.11444   -0.13605
 14 Pd    0.28591   -0.00667   -0.02758
 15 Pd   -0.13119   -0.10444   -0.02084
 16 Pd    0.11595   -0.07430    0.02285
 17 Pd    0.12824    0.29093   -0.15701
 18 Pd   -0.12184    0.13375    0.15359
 19 Pd   -0.01291   -0.02490    0.11285
 20 Au   -0.00387    0.11669   -0.46071
 21 Pd    0.00359    0.13259    0.11030
 22 Pd   -0.01298   -0.12575    0.08965
 23 Pd   -0.11764   -0.12461   -0.09394
 24 Pd    0.12079    0.23587   -0.23723
 25 Pd   -0.01015    0.26943   -0.03707
 26 Pd   -0.11876   -0.12613   -0.03022
 27 Pd    0.30901    0.08785   -0.09699
 28 Pd   -0.11728    0.14092    0.06693
 29 Pd    0.15788   -0.00364   -0.03519
 30 Pd   -0.13934   -0.03297   -0.10453
 31 Pd   -0.12194   -0.12601   -0.02002
 32 Pd    0.12971    0.12855   -0.06926
 33 Au   -0.34027    0.17582   -0.30269
 34 Au    0.17037   -0.34069   -0.29681
 35 Pd   -0.29791   -0.28516    0.26556
 36 Au    0.17889    0.17439    0.35241
 37 Pd   -0.11575   -0.07426    0.04797
 38 Pd   -0.11823   -0.15507    0.20192
 39 Pd    0.13321    0.01061    0.01259
 40 Au    0.00741    0.03209    0.30333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987638   -0.001278   10.025199    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994836    2.006451   10.026695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999271    1.993558   11.994549    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982166    0.011639   11.994417    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988891    0.000041   13.978188    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007509    2.019719   13.982511    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.947972    2.020158   16.005815    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010851   -0.035378   16.018654    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972098   -0.014755   18.031953    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.011365    1.994710   18.095904    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001220    4.011710   10.011735    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981047    6.014941   10.009644    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011663    6.028263   11.983153    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981573    3.999451   11.991843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016800    4.010229   14.008138    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980538    6.005898   14.008812    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999804    6.008912   16.018628    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006481    4.039988   16.000641    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976025    4.024270   18.037150    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992366    6.013853   18.033076    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993270    4.022564   19.981168    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999464    0.013259   10.011030    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981464    1.992872   10.008965    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987340    1.992986   11.996054    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994841    0.023587   11.981724    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998090    0.026943   14.007188    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970886    1.992835   14.007873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.030005    2.014233   16.006644    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971033    0.014092   16.023036    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014893   -0.000364   18.018272    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.968828    2.002151   18.011338    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986910    3.998294    9.997998    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.995732    6.029198    9.993074    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.965078    6.033925   11.975179    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999799    3.976827   11.975766    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969314    3.982379   14.037451    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000650    6.033782   14.046136    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987530    6.008917   16.021140    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970939    3.995389   16.036535    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012426    4.011956   18.023049    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983502    6.019551   18.052124    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:15:22  -126.937308  -1.50
iter:   2 11:16:19  -181.968724  -1.00  -1.74
iter:   3 11:17:16  -124.036349  -1.63  -1.34
iter:   4 11:18:09  -118.408292  -2.10  -1.91
iter:   5 11:19:02  -118.038001  -2.90  -2.35
iter:   6 11:19:58  -117.947529  -2.75  -2.47
iter:   7 11:20:55  -117.897817c -3.46  -2.52
iter:   8 11:21:51  -117.785285c -4.05  -2.55
iter:   9 11:22:47  -117.767882c -3.68  -2.82
iter:  10 11:23:43  -117.768773c -4.43  -3.02
iter:  11 11:24:38  -117.764148c -4.90  -3.05
iter:  12 11:25:35  -117.761027c -4.44  -3.13
iter:  13 11:26:30  -117.775507c -4.87  -3.27
iter:  14 11:27:26  -117.761405c -4.88  -3.07
iter:  15 11:28:22  -117.760468c -5.38  -3.40
iter:  16 11:29:18  -117.760112c -5.19  -3.60
iter:  17 11:30:14  -117.759937c -5.67  -3.88
iter:  18 11:31:10  -117.759832c -6.12  -3.97
iter:  19 11:32:07  -117.759619c -6.18  -4.05c
iter:  20 11:33:04  -117.760076c -6.54  -4.00
iter:  21 11:34:00  -117.759701c -6.65  -4.01c
iter:  22 11:34:57  -117.759751c -6.81  -4.29c
iter:  23 11:35:53  -117.759743c -7.03  -4.38c
iter:  24 11:36:50  -117.759749c -7.14  -4.45c
iter:  25 11:37:47  -117.759774c -7.23  -4.60c
iter:  26 11:38:44  -117.759725c -7.72c -4.87c

Converged after 26 iterations.

Dipole moment: (-5.461466, -1.772057, 0.017784) |e|*Ang

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

Kinetic:       -192.326990
Potential:      +18.067013
External:        +0.000000
XC:             +60.711420
Entropy (-ST):   -2.297363
Local:           -3.062486
--------------------------
Free energy:   -118.908406
Extrapolated:  -117.759725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31934    1.31984
  0   307     -0.31514    1.30086
  0   308     -0.27108    1.08996
  0   309     -0.23621    0.91605

  1   306     -0.27969    1.13247
  1   307     -0.26769    1.07312
  1   308     -0.23529    0.91148
  1   309     -0.22519    0.86161


Fermi level: -0.25304

No gap

Forces in eV/Ang:
  0 Pd    0.01561    0.01075    0.02526
  1 Pd    0.00228   -0.00297    0.05073
  2 Pd    0.03141   -0.00930    0.00202
  3 Pd   -0.00995    0.03432    0.00362
  4 Pd    0.08327    0.07360   -0.04512
  5 Pd   -0.04476   -0.05744    0.07012
  6 Au    0.26880   -0.05278    0.07121
  7 Au   -0.08540    0.22755    0.07440
  8 Pd   -0.03191   -0.01174   -0.01852
  9 Au    0.00849   -0.25561    0.05748
 10 Pd    0.09293   -0.00694   -0.02612
 11 Pd   -0.09358   -0.00484   -0.08612
 12 Pd   -0.05416   -0.03156   -0.01273
 13 Pd    0.01346   -0.00557   -0.05520
 14 Pd   -0.01707    0.00489   -0.09350
 15 Pd    0.01723    0.02366   -0.14543
 16 Pd   -0.03013   -0.01485    0.08909
 17 Pd   -0.02908   -0.12370    0.16035
 18 Pd   -0.07758    0.00700    0.01502
 19 Pd   -0.00187    0.06348    0.07957
 20 Au    0.00584    0.16818   -0.12184
 21 Pd   -0.00896    0.10016   -0.03039
 22 Pd   -0.00889   -0.09211   -0.08787
 23 Pd   -0.00561    0.01334   -0.03906
 24 Pd   -0.03042   -0.05524   -0.02315
 25 Pd   -0.01339   -0.00919   -0.10157
 26 Pd   -0.01189    0.02472   -0.15829
 27 Pd   -0.14007   -0.02076    0.08832
 28 Pd   -0.00886   -0.05410    0.05696
 29 Pd    0.07956    0.00074    0.00384
 30 Pd   -0.07344   -0.03902    0.06855
 31 Pd   -0.05931   -0.06677   -0.01219
 32 Pd    0.04711    0.04588    0.01403
 33 Au    0.14646   -0.07748    0.11047
 34 Au   -0.07897    0.14702    0.11735
 35 Pd    0.07051    0.06266   -0.13418
 36 Au   -0.09782   -0.11598   -0.14572
 37 Pd    0.08891   -0.03851    0.02025
 38 Pd   -0.03645    0.11484    0.05210
 39 Pd    0.09460   -0.00065   -0.00313
 40 Au   -0.00958    0.02700    0.15729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988965   -0.000499   10.031313    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995222    2.006335   10.035342    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003795    1.990910   11.993078    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979521    0.016513   11.993071    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996536    0.006713   13.969137    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005558    2.016684   13.984552    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.966207    2.017610   16.010666    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005728   -0.020140   16.025743    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966762   -0.018058   18.031819    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.014822    1.969930   18.112360    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011611    4.011204   10.011152    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970659    6.014290   10.003309    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010319    6.027215   11.978616    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980957    3.997210   11.984778    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.019595    4.010570   13.999251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980106    6.006456   13.995324    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998836    6.006439   16.027044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005795    4.033201   16.012780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967150    4.026934   18.040841    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992001    6.019223   18.041995    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993740    4.039567   19.963139    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998707    0.024342   10.009952    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980461    1.982621   10.002368    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985047    1.992303   11.991090    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993919    0.022165   11.976026    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996724    0.030201   13.997426    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968006    1.993159   13.993079    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.022011    2.013687   16.013170    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968451    0.011331   16.029211    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024495   -0.000352   18.018086    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960061    1.998116   18.015959    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.979688    3.990334    9.996590    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.001968    6.035305    9.993294    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.973176    6.029577   11.980588    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995233    3.984970   11.981888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.971177    3.983725   14.029331    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.994507    6.025926   14.038289    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993825    6.004302   16.023702    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.965843    4.003435   16.044319    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023016    4.012059   18.022957    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982747    6.022484   18.070974    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:40:10  -119.462187  -2.41
iter:   2 11:41:06  -138.452160  -1.67  -2.10
iter:   3 11:42:03  -119.459603  -2.26  -1.61
iter:   4 11:42:59  -117.873410  -2.75  -2.19
iter:   5 11:43:56  -117.824674  -3.52  -2.78
iter:   6 11:44:54  -117.828517c -4.01  -2.92
iter:   7 11:45:52  -117.805436c -4.68  -2.96
iter:   8 11:46:50  -117.804054c -4.77  -3.23
iter:   9 11:47:48  -117.801689c -4.90  -3.29
iter:  10 11:48:46  -117.800762c -5.47  -3.50
iter:  11 11:49:42  -117.800893c -5.72  -3.63
iter:  12 11:50:37  -117.800496c -5.69  -3.72
iter:  13 11:51:35  -117.800929c -6.02  -3.76
iter:  14 11:52:33  -117.800497c -6.45  -3.90
iter:  15 11:53:26  -117.800441c -6.19  -3.97
iter:  16 11:54:23  -117.800483c -6.40  -4.10c
iter:  17 11:55:20  -117.800289c -6.64  -4.09c
iter:  18 11:56:20  -117.800278c -6.81  -4.24c
iter:  19 11:57:19  -117.800066c -6.73  -4.32c
iter:  20 11:58:19  -117.800152c -7.67c -4.40c

Converged after 20 iterations.

Dipole moment: (-5.588480, -3.351657, 0.012819) |e|*Ang

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

Kinetic:       -193.566486
Potential:      +19.026163
External:        +0.000000
XC:             +60.958115
Entropy (-ST):   -2.294197
Local:           -3.070845
--------------------------
Free energy:   -118.947251
Extrapolated:  -117.800152

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32230    1.32566
  0   307     -0.31821    1.30723
  0   308     -0.27299    1.09114
  0   309     -0.23694    0.91138

  1   306     -0.28396    1.14525
  1   307     -0.26713    1.06202
  1   308     -0.23552    0.90437
  1   309     -0.22559    0.85543


Fermi level: -0.25471

No gap

Forces in eV/Ang:
  0 Pd    0.02235    0.01861   -0.02264
  1 Pd   -0.01108   -0.01583   -0.02439
  2 Pd   -0.04910    0.05409   -0.01615
  3 Pd    0.05154   -0.04769   -0.02175
  4 Pd   -0.01943   -0.01283    0.03592
  5 Pd    0.00052    0.00560    0.04354
  6 Au    0.02574    0.02183    0.04129
  7 Au   -0.00086    0.00303   -0.00202
  8 Pd   -0.03426   -0.00150    0.00606
  9 Au    0.00104   -0.10210    0.10497
 10 Pd    0.00586   -0.02980   -0.01687
 11 Pd   -0.00253    0.02069   -0.03843
 12 Pd   -0.04650   -0.02257    0.01862
 13 Pd    0.03318    0.02352   -0.00434
 14 Pd   -0.02310   -0.00804    0.00068
 15 Pd    0.01448    0.03018    0.00639
 16 Pd   -0.01476    0.00993   -0.01039
 17 Pd   -0.01152   -0.05394    0.10479
 18 Pd   -0.04787   -0.04819   -0.00814
 19 Pd    0.01898    0.10956   -0.02227
 20 Au    0.01414    0.09320   -0.07213
 21 Pd   -0.03199    0.01261   -0.01825
 22 Pd    0.01687   -0.00093   -0.03800
 23 Pd    0.02066    0.03474   -0.01083
 24 Pd   -0.02232   -0.04930    0.01706
 25 Pd   -0.01112   -0.03178   -0.00880
 26 Pd    0.03547    0.01438    0.01210
 27 Pd   -0.05644    0.00000    0.01276
 28 Pd    0.03506   -0.01953   -0.06047
 29 Pd    0.03899   -0.03554    0.01614
 30 Pd   -0.00456   -0.01742    0.01624
 31 Pd   -0.01329   -0.01996   -0.00631
 32 Pd    0.00979    0.00795    0.00179
 33 Au    0.02741   -0.01374   -0.04554
 34 Au   -0.01394    0.02867   -0.04709
 35 Pd    0.00159    0.01224   -0.04520
 36 Au    0.01359    0.00579   -0.03580
 37 Pd   -0.02246    0.03228   -0.00511
 38 Pd    0.04610   -0.00802   -0.01762
 39 Pd    0.02273   -0.01926    0.01526
 40 Au   -0.00758    0.01999    0.13102

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992119    0.001999   10.031305    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993999    2.004366   10.035915    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999435    1.996406   11.990181    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984714    0.012456   11.989506    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996361    0.007053   13.969638    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005629    2.017091   13.989411    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.973063    2.020205   16.016800    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.004841   -0.016793   16.027649    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.960263   -0.019817   18.032958    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.016690    1.949522   18.133329    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.015905    4.007368   10.009360    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.966799    6.016627    9.997064    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.005089    6.024583   11.978700    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984423    3.999023   11.981617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018706    4.009637   13.996637    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981247    6.009956   13.992113    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997189    6.006653   16.028289    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004686    4.025692   16.028752    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958084    4.022242   18.041533    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994213    6.034370   18.042275    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.995627    4.056639   19.946977    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994504    0.029691   10.007815    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982224    1.979002    9.996072    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986473    1.995928   11.987905    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991362    0.016569   11.975518    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994894    0.028293   13.993334    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971107    1.994528   13.990161    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013914    2.013892   16.016261    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971594    0.008671   16.023730    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.032813   -0.004803   18.019903    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956365    1.994629   18.018899    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.975422    3.985003    9.995308    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.005541    6.038607    9.993294    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.977548    6.027322   11.975220    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.992868    3.989511   11.976559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.970685    3.984466   14.022421    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.995159    6.025085   14.032992    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992372    6.006685   16.024007    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969631    4.004132   16.045218    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029487    4.009726   18.024888    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981611    6.025967   18.094081    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:59:48  -118.202266  -2.78
iter:   2 12:00:46  -122.765512  -2.38  -2.41
iter:   3 12:01:43  -118.042445  -2.76  -1.92
iter:   4 12:02:42  -117.826873  -3.56  -2.58
iter:   5 12:03:41  -117.828212c -4.18  -3.17
iter:   6 12:04:37  -117.818523c -4.92  -3.09
iter:   7 12:05:38  -117.817685c -5.21  -3.45
iter:   8 12:06:37  -117.817365c -5.20  -3.58
iter:   9 12:07:36  -117.817106c -5.75  -3.76
iter:  10 12:08:35  -117.817477c -6.01  -3.77
iter:  11 12:09:33  -117.817157c -6.13  -3.87
iter:  12 12:10:31  -117.816948c -6.27  -4.06c
iter:  13 12:11:30  -117.816978c -6.42  -3.99
iter:  14 12:12:30  -117.816926c -6.83  -4.29c
iter:  15 12:13:27  -117.817003c -6.68  -4.37c
iter:  16 12:14:26  -117.816949c -7.08  -4.39c
iter:  17 12:15:27  -117.817022c -7.21  -4.56c
iter:  18 12:16:25  -117.816935c -7.69c -4.55c

Converged after 18 iterations.

Dipole moment: (-5.513124, -2.934599, 0.007419) |e|*Ang

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

Kinetic:       -195.448908
Potential:      +20.587707
External:        +0.000000
XC:             +61.257498
Entropy (-ST):   -2.292515
Local:           -3.066975
--------------------------
Free energy:   -118.963193
Extrapolated:  -117.816935

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32767    1.33583
  0   307     -0.32028    1.30267
  0   308     -0.27558    1.08870
  0   309     -0.23887    0.90566

  1   306     -0.28909    1.15523
  1   307     -0.26876    1.05479
  1   308     -0.23734    0.89812
  1   309     -0.22709    0.84770


Fermi level: -0.25779

No gap

Forces in eV/Ang:
  0 Pd    0.01036    0.01089   -0.01012
  1 Pd   -0.01385   -0.01111   -0.02691
  2 Pd   -0.00997   -0.00080    0.00928
  3 Pd   -0.00403   -0.00815    0.00786
  4 Pd   -0.00041    0.00488    0.00595
  5 Pd   -0.00534    0.00750   -0.01321
  6 Au   -0.02746   -0.00388    0.02321
  7 Au    0.00348   -0.01837   -0.01546
  8 Pd   -0.03376   -0.00156    0.01312
  9 Au    0.00187   -0.03172    0.09407
 10 Pd   -0.00410   -0.01184   -0.02207
 11 Pd    0.00482    0.00881   -0.01937
 12 Pd    0.01436   -0.00208    0.00184
 13 Pd   -0.00098    0.01932    0.01337
 14 Pd    0.01302    0.00072    0.02220
 15 Pd    0.00004   -0.01672    0.03451
 16 Pd   -0.01292   -0.00836    0.00581
 17 Pd    0.00613    0.01005    0.04902
 18 Pd   -0.01585   -0.01587    0.00965
 19 Pd    0.00320    0.07050   -0.03507
 20 Au    0.00608    0.05624   -0.03550
 21 Pd   -0.01144   -0.00404   -0.02230
 22 Pd    0.01010    0.00433   -0.01774
 23 Pd    0.01918    0.00058    0.01235
 24 Pd   -0.00249    0.01387    0.00133
 25 Pd    0.00345   -0.00181    0.00790
 26 Pd    0.00519    0.00725    0.03225
 27 Pd    0.01217   -0.00107   -0.00133
 28 Pd    0.00900   -0.00341   -0.02850
 29 Pd    0.03124   -0.02546    0.00905
 30 Pd    0.00179   -0.01855   -0.00775
 31 Pd   -0.00410   -0.00507   -0.03251
 32 Pd    0.00588    0.00541   -0.03130
 33 Au   -0.01985    0.00191   -0.05859
 34 Au    0.00216   -0.02134   -0.05493
 35 Pd   -0.00950    0.00868    0.02788
 36 Au    0.00051   -0.00316    0.01801
 37 Pd    0.01449   -0.00816   -0.00098
 38 Pd   -0.00292    0.00982   -0.01271
 39 Pd    0.01216   -0.00719   -0.00218
 40 Au   -0.00257   -0.01059    0.05049

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.995269    0.004842   10.031299    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991467    2.001849   10.034130    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997303    1.997746   11.990087    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985438    0.010809   11.988958    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998026    0.009509   13.968461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004442    2.017778   13.989590    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.975548    2.020096   16.023884    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.003923   -0.014947   16.027669    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.951144   -0.021599   18.035462    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.018615    1.930747   18.160384    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.019454    4.003916   10.005157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.963534    6.018749    9.990178    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.005081    6.023048   11.977836    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985418    4.002145   11.980728    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.021186    4.009462   13.996962    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981528    6.008804   13.993040    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994373    6.004818   16.031665    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005110    4.022877   16.045373    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949932    4.018641   18.044249    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995482    6.052484   18.039092    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997417    4.076097   19.930674    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.990910    0.033825   10.003322    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984239    1.975787    9.989356    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989408    1.997210   11.987363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.989823    0.016324   11.974064    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.994388    0.028173   13.990650    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.972388    1.996199   13.990539    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010925    2.013723   16.018744    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973552    0.006528   16.018647    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.043251   -0.010496   18.021956    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953068    1.989421   18.019875    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971358    3.980198    9.989419    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.009383    6.042238    9.988450    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.977897    6.025809   11.965135    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.991297    3.989704   11.967227    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.969298    3.986270   14.022283    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.994145    6.022514   14.032063    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.995469    6.005228   16.024601    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969400    4.007737   16.045529    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036460    4.007727   18.025289    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980595    6.026390   18.115537    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:17:54  -118.054943  -2.83
iter:   2 12:18:52  -118.138661  -2.89  -2.49
iter:   3 12:19:52  -118.263960c -3.31  -2.52
iter:   4 12:20:51  -117.829584  -3.88  -2.39
iter:   5 12:21:50  -117.827864  -4.78  -3.29
iter:   6 12:22:51  -117.825967c -4.90  -3.36
iter:   7 12:23:52  -117.825404c -5.12  -3.54
iter:   8 12:24:50  -117.825248c -5.71  -3.72
iter:   9 12:25:49  -117.825281c -5.65  -3.83
iter:  10 12:26:48  -117.828147c -5.82  -3.96
iter:  11 12:27:47  -117.825292c -6.07  -3.55
iter:  12 12:28:47  -117.825355c -6.71  -4.11c
iter:  13 12:29:46  -117.825256c -6.45  -4.17c
iter:  14 12:30:46  -117.825230c -6.67  -4.37c
iter:  15 12:31:44  -117.825231c -7.12  -4.48c
iter:  16 12:32:43  -117.825123c -7.12  -4.58c
iter:  17 12:33:44  -117.825227c -7.69c -4.55c

Converged after 17 iterations.

Dipole moment: (-5.400501, -2.920001, 0.002968) |e|*Ang

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

Kinetic:       -197.535253
Potential:      +22.317044
External:        +0.000000
XC:             +61.623828
Entropy (-ST):   -2.291267
Local:           -3.085213
--------------------------
Free energy:   -118.970861
Extrapolated:  -117.825227

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33330    1.34442
  0   307     -0.32355    1.30074
  0   308     -0.27900    1.08737
  0   309     -0.24208    0.90327

  1   306     -0.29305    1.15653
  1   307     -0.27172    1.05114
  1   308     -0.24081    0.89703
  1   309     -0.22975    0.84268


Fermi level: -0.26148

No gap

Forces in eV/Ang:
  0 Pd    0.00022    0.00274   -0.01298
  1 Pd   -0.00592   -0.00088   -0.01718
  2 Pd   -0.00047    0.00283    0.00670
  3 Pd    0.00023   -0.00158    0.00980
  4 Pd   -0.01425   -0.01661    0.01177
  5 Pd    0.00542    0.01680   -0.00712
  6 Au   -0.03063    0.00175    0.00789
  7 Au    0.01572   -0.00826   -0.01247
  8 Pd   -0.01444    0.00465    0.01074
  9 Au    0.00375    0.00763    0.03580
 10 Pd   -0.01131   -0.00300   -0.01750
 11 Pd    0.01002    0.00359   -0.01106
 12 Pd    0.00683    0.00245   -0.00001
 13 Pd   -0.00282   -0.00249    0.00202
 14 Pd   -0.00089   -0.00391    0.02970
 15 Pd    0.00809   -0.01446    0.04115
 16 Pd   -0.00939    0.00005    0.00432
 17 Pd    0.00177    0.01097    0.01500
 18 Pd    0.00556   -0.00711    0.01007
 19 Pd   -0.00070    0.03431   -0.03187
 20 Au    0.00428    0.02836    0.00282
 21 Pd   -0.00265   -0.01313   -0.01673
 22 Pd    0.00612    0.01040   -0.00945
 23 Pd   -0.00278   -0.00065    0.00561
 24 Pd    0.00381    0.00799    0.00081
 25 Pd    0.00282   -0.01121    0.01167
 26 Pd    0.00157    0.01889    0.03269
 27 Pd    0.01544   -0.00979    0.00113
 28 Pd    0.00032   -0.00597   -0.00990
 29 Pd   -0.00137   -0.00855   -0.00416
 30 Pd    0.01048   -0.00379   -0.01393
 31 Pd   -0.00005    0.00136   -0.03093
 32 Pd    0.00141   -0.00017   -0.02914
 33 Au   -0.01931    0.01177   -0.02778
 34 Au    0.01359   -0.01768   -0.02288
 35 Pd   -0.01120   -0.00151    0.02588
 36 Au    0.00944    0.00401   -0.01419
 37 Pd    0.00401    0.00763    0.00781
 38 Pd    0.00482   -0.01612   -0.00151
 39 Pd   -0.01030   -0.00705    0.00090
 40 Au    0.00569   -0.02736   -0.00709

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.036    17.035   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.487    91.487   1.4% ||
Hamiltonian:                                12.013     0.067   0.0% |
 Atomic:                                     2.181     1.471   0.0% |
  XC Correction:                             0.710     0.710   0.0% |
 Calculate atomic Hamiltonians:              6.677     6.677   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 3.036     3.036   0.0% |
LCAO initialization:                        73.944     0.380   0.0% |
 LCAO eigensolver:                           6.224     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.386     0.386   0.0% |
  Potential matrix:                          5.706     5.706   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              66.019    66.019   1.0% |
 Set positions (LCAO WFS):                   1.322     0.302   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.714     0.714   0.0% |
  ST tci:                                    0.236     0.236   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.512     0.512   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                6129.940   414.875   6.5% |--|
 Davidson:                                4971.440   952.223  15.0% |-----|
  Apply H:                                 514.674   502.760   7.9% |--|
   HMM T:                                   11.913    11.913   0.2% |
  Subspace diag:                           810.473     0.036   0.0% |
   calc_h_matrix:                          595.261   119.077   1.9% ||
    Apply H:                               476.184   464.079   7.3% |--|
     HMM T:                                 12.104    12.104   0.2% |
   diagonalize:                             22.181    22.181   0.3% |
   rotate_psi:                             192.995   192.995   3.0% ||
  calc. matrices:                         1738.432   765.574  12.0% |----|
   Apply H:                                972.858   948.022  14.9% |-----|
    HMM T:                                  24.836    24.836   0.4% |
  diagonalize:                             574.550   574.550   9.0% |---|
  rotate_psi:                              381.087   381.087   6.0% |-|
 Density:                                  467.756     0.008   0.0% |
  Atomic density matrices:                   1.501     1.501   0.0% |
  Mix:                                     189.152   189.152   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          276.991   276.984   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              258.817     1.597   0.0% |
  Atomic:                                   43.790    27.171   0.4% |
   XC Correction:                           16.619    16.619   0.3% |
  Calculate atomic Hamiltonians:           145.179   145.179   2.3% ||
  Communicate:                               0.071     0.071   0.0% |
  Poisson:                                   1.048     1.048   0.0% |
  XC 3D grid:                               67.132    67.132   1.1% |
 Orthonormalize:                            17.052     0.003   0.0% |
  calc_s_matrix:                             2.354     2.354   0.0% |
  inverse-cholesky:                          0.427     0.427   0.0% |
  projections:                              10.080    10.080   0.2% |
  rotate_psi_s:                              4.188     4.188   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.028    32.028   0.5% |
-------------------------------------------------------------------
Total:                                              6357.003 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:34:03 2023
