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

User:   lacmarco@node426.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    1126
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: 184.11 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        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    AuAu      Pd   |  
 |   Pd     Au Pd     Au  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Pd     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 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     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 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:18  -149.830936
iter:   2 11:18:14  -140.515546  -1.34  -1.22
iter:   3 11:19:15  -135.911365  -1.50  -1.27
iter:   4 11:20:19  -162.919473  -0.64  -1.31
iter:   5 11:21:22  -124.009099  -1.09  -1.35
iter:   6 11:22:25  -119.495834  -1.98  -1.82
iter:   7 11:23:28  -120.966603  -2.31  -1.83
iter:   8 11:24:31  -118.159233  -2.22  -1.83
iter:   9 11:25:34  -116.974132  -2.48  -1.90
iter:  10 11:26:37  -116.970961  -2.46  -2.02
iter:  11 11:27:40  -116.841764c -2.54  -2.13
iter:  12 11:28:43  -116.712431c -3.45  -2.26
iter:  13 11:29:45  -116.600405c -3.21  -2.32
iter:  14 11:30:47  -116.484477c -3.13  -2.39
iter:  15 11:31:48  -116.472540c -3.42  -2.60
iter:  16 11:32:51  -116.509260c -3.70  -2.77
iter:  17 11:33:53  -116.457162c -4.25  -2.68
iter:  18 11:34:54  -116.441219c -4.19  -2.88
iter:  19 11:35:57  -116.441971c -4.59  -3.09
iter:  20 11:36:58  -116.441468c -4.58  -3.14
iter:  21 11:38:00  -116.440977c -5.04  -3.27
iter:  22 11:39:02  -116.439812c -5.07  -3.42
iter:  23 11:40:04  -116.444393c -5.47  -3.60
iter:  24 11:41:04  -116.439199c -5.66  -3.29
iter:  25 11:42:05  -116.439248c -6.29  -3.80
iter:  26 11:43:06  -116.439422c -5.74  -3.86
iter:  27 11:44:06  -116.439598c -6.35  -3.96
iter:  28 11:45:08  -116.439686c -6.79  -4.05c
iter:  29 11:46:09  -116.439751c -6.73  -4.10c
iter:  30 11:47:10  -116.439809c -6.83  -4.31c
iter:  31 11:48:11  -116.439675c -7.04  -4.04c
iter:  32 11:49:13  -116.439657c -7.69c -4.49c

Converged after 32 iterations.

Dipole moment: (-2.404579, 0.174040, 0.191948) |e|*Ang

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

Kinetic:       -176.367377
Potential:       +7.100217
External:        +0.000000
XC:             +57.062121
Entropy (-ST):   -2.233005
Local:           -3.118116
--------------------------
Free energy:   -117.556159
Extrapolated:  -116.439657

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24100    1.35769
  0   307     -0.22138    1.26933
  0   308     -0.19585    1.14738
  0   309     -0.15708    0.95464

  1   306     -0.22162    1.27043
  1   307     -0.20470    1.19036
  1   308     -0.19498    1.14314
  1   309     -0.17942    1.06620


Fermi level: -0.16616

No gap

Forces in eV/Ang:
  0 Pd   -0.12928    0.11217   -0.07173
  1 Pd   -0.00006    0.13553    0.10085
  2 Pd   -0.11465    0.11116   -0.33663
  3 Au    0.16696    0.33275   -0.34075
  4 Au   -0.34447    0.34785   -0.00044
  5 Pd    0.15002    0.27613   -0.14374
  6 Pd   -0.15635    0.09346    0.32032
  7 Au    0.17421   -0.00331    0.38247
  8 Pd   -0.11009    0.12431    0.05745
  9 Pd   -0.12300    0.15275    0.35367
 10 Pd    0.01787   -0.11421    0.05706
 11 Pd    0.00889   -0.12691   -0.15896
 12 Au   -0.17593   -0.16884   -0.51231
 13 Pd    0.11411   -0.23776   -0.27015
 14 Au    0.02675   -0.34556   -0.00379
 15 Pd    0.40975   -0.27074    0.13557
 16 Au   -0.19762   -0.14262    0.47410
 17 Pd    0.11604   -0.00768    0.16466
 18 Pd    0.04520   -0.12926    0.25089
 19 Pd    0.14463   -0.15828    0.34944
 20 Pd   -0.00382    0.00181   -1.13876
 21 Pd    0.12226    0.10536   -0.02975
 22 Pd    0.00205   -0.00740    0.23147
 23 Pd    0.11984    0.09814   -0.11208
 24 Pd   -0.10292    0.22984   -0.24402
 25 Pd    0.26350   -0.00121   -0.00536
 26 Pd   -0.15019    0.00440   -0.14389
 27 Au    0.19435    0.14077    0.10633
 28 Pd   -0.10732    0.00609    0.19641
 29 Pd    0.10242   -0.12077    0.01860
 30 Pd    0.12603    0.01289   -0.09041
 31 Pd   -0.01267   -0.10413    0.09442
 32 Pd   -0.00979    0.00374   -0.03824
 33 Au    0.16853   -0.16070   -0.13653
 34 Pd   -0.11607   -0.22164   -0.20385
 35 Pd   -0.03462    0.00594   -0.01690
 36 Pd   -0.42256   -0.00428    0.14373
 37 Pd    0.14057   -0.07268    0.12682
 38 Pd   -0.12208   -0.00786    0.28107
 39 Pd   -0.02991    0.12810    0.21444
 40 Pd   -0.13882   -0.01791   -0.09938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975281    0.011217    9.992827    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993650    2.019001   10.010085    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976744    2.016564   11.971785    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010353    0.033275   11.971372    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.953762    0.034785   14.010850    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008658    2.033061   13.996521    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972574    2.014794   16.048374    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.011077   -0.000331   16.054589    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977201    0.012431   18.027534    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981357    2.020723   18.057156    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989997    3.999474   10.005706    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994546    6.003651    9.984104    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970616    5.999458   11.954216    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005068    3.987119   11.978433    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.990884    3.976339   14.010516    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.034631    5.989269   14.024451    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.968447    6.002081   16.063752    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005260    4.010126   16.032808    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.992729    3.997969   18.046879    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008120    6.000514   18.056733    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993275    4.011076   19.913361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.011330    0.010536    9.997025    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982967    2.004708   10.023147    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011088    2.015262   11.994239    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972469    0.022984   11.981045    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.025454   -0.000121   14.010359    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967743    2.005887   13.996506    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.018539    2.019525   16.026975    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972030    0.000609   16.035983    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009346   -0.012077   18.023650    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995365    2.006736   18.012749    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997837    4.000481   10.009442    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981782    6.016716    9.996176    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.015957    6.000272   11.991795    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971154    3.988731   11.985062    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995642    4.011489   14.009205    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.940505    6.015915   14.025268    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013161    6.009074   16.029025    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970554    4.010109   16.044450    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.996113    4.023704   18.043234    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.968879    6.014552   18.011851    ( 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 11:50:44  -127.416136  -1.23
iter:   2 11:51:47  -152.802606  -1.11  -1.73
iter:   3 11:52:50  -126.693229  -1.44  -1.46
iter:   4 11:53:53  -119.013634  -2.17  -1.79
iter:   5 11:54:56  -117.642289  -2.48  -2.11
iter:   6 11:55:59  -117.099038  -3.29  -2.22
iter:   7 11:57:01  -117.216508  -2.84  -2.46
iter:   8 11:58:04  -116.781149  -3.60  -2.30
iter:   9 11:59:07  -116.770265  -3.42  -2.72
iter:  10 12:00:08  -116.749368c -4.19  -2.78
iter:  11 12:01:12  -116.731183c -4.38  -2.84
iter:  12 12:02:14  -116.728177c -4.48  -2.99
iter:  13 12:03:17  -116.736103c -4.84  -3.09
iter:  14 12:04:20  -116.729842c -4.70  -3.05
iter:  15 12:05:23  -116.727975c -4.54  -3.13
iter:  16 12:06:25  -116.727937c -4.92  -3.34
iter:  17 12:07:30  -116.727273c -5.33  -3.39
iter:  18 12:08:33  -116.726686c -5.07  -3.60
iter:  19 12:09:35  -116.726261c -5.54  -3.67
iter:  20 12:10:38  -116.726146c -5.90  -3.67
iter:  21 12:11:41  -116.725797c -5.99  -3.79
iter:  22 12:12:44  -116.725748c -6.17  -3.91
iter:  23 12:13:48  -116.725693c -6.51  -4.03c
iter:  24 12:14:51  -116.725730c -6.42  -3.99
iter:  25 12:15:55  -116.725826c -6.64  -4.30c
iter:  26 12:16:58  -116.725743c -7.12  -4.48c
iter:  27 12:18:02  -116.725784c -6.99  -4.47c
iter:  28 12:19:05  -116.725766c -7.48c -4.82c

Converged after 28 iterations.

Dipole moment: (-2.464990, -4.964230, 0.183407) |e|*Ang

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

Kinetic:       -179.078685
Potential:       +9.221097
External:        +0.000000
XC:             +57.377825
Entropy (-ST):   -2.245898
Local:           -3.123053
--------------------------
Free energy:   -117.848715
Extrapolated:  -116.725766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.23909    1.35143
  0   307     -0.21827    1.25706
  0   308     -0.19311    1.13630
  0   309     -0.15521    0.94770

  1   306     -0.22338    1.28076
  1   307     -0.21138    1.22464
  1   308     -0.17514    1.04729
  1   309     -0.16901    1.01668


Fermi level: -0.16568

No gap

Forces in eV/Ang:
  0 Pd   -0.06469    0.07449   -0.10943
  1 Pd    0.02193    0.10368   -0.11196
  2 Pd   -0.01718    0.00501   -0.10902
  3 Au   -0.04459   -0.09582    0.06173
  4 Au    0.10789   -0.10834   -0.01047
  5 Pd    0.09161   -0.05578    0.03302
  6 Pd    0.01916    0.01055    0.11015
  7 Au   -0.04795    0.01083    0.02891
  8 Pd   -0.05207    0.06828    0.10542
  9 Pd   -0.01143   -0.09657    0.09149
 10 Pd   -0.00296   -0.10871   -0.12133
 11 Pd    0.05194   -0.04963   -0.09280
 12 Au    0.04330    0.05182    0.15004
 13 Pd    0.00274    0.01220   -0.08402
 14 Au   -0.05490    0.10495    0.00353
 15 Pd   -0.08328    0.05733   -0.01833
 16 Au    0.06554   -0.00790   -0.02918
 17 Pd    0.01036   -0.01384    0.14272
 18 Pd   -0.14740   -0.07195    0.12657
 19 Pd    0.07314    0.09707    0.10577
 20 Pd    0.00555   -0.00053   -0.46314
 21 Pd    0.08341    0.04362   -0.10700
 22 Pd   -0.02518    0.01285   -0.03680
 23 Pd    0.04383    0.02920   -0.02104
 24 Pd   -0.00994   -0.00293   -0.08788
 25 Pd   -0.02699    0.03776   -0.00947
 26 Pd   -0.10944    0.08519   -0.02346
 27 Au   -0.04406    0.02907    0.10027
 28 Pd   -0.01342    0.01034    0.07352
 29 Pd    0.07712   -0.03620    0.11500
 30 Pd    0.04052    0.01586    0.09627
 31 Pd    0.00945   -0.07207   -0.08523
 32 Pd   -0.06478   -0.00703   -0.15428
 33 Au   -0.03640    0.03314   -0.11159
 34 Pd   -0.00198   -0.03235   -0.01174
 35 Pd    0.04059   -0.04410    0.00204
 36 Pd    0.06713   -0.06911    0.02137
 37 Pd   -0.00398   -0.03578    0.11298
 38 Pd   -0.00875   -0.00447    0.10536
 39 Pd    0.15185    0.03695    0.10315
 40 Pd   -0.12716   -0.01729    0.11430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.965542    0.021747    9.979095    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996132    2.033273    9.999287    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.972659    2.019206   11.953154    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.008419    0.028633   11.972004    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.959552    0.029007   14.009657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021834    2.031897   13.997578    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971826    2.017733   16.066828    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.008899    0.000834   16.065002    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969249    0.022484   18.040545    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977766    2.012637   18.074118    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989994    3.985030    9.993029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000594    5.995662    9.970628    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.972236    6.002175   11.961647    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007508    3.984063   11.963876    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.985165    3.981775   14.010845    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.032847    5.990708   14.024905    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972182    5.998524   16.069296    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008600    4.008416   16.052045    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976879    3.987408   18.065895    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.019103    6.008553   18.075234    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993832    4.011050   19.839656    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.023058    0.017442    9.984352    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980153    2.006024   10.023300    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018288    2.020400   11.989765    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969423    0.026941   11.966539    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027315    0.004132   14.009186    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952545    2.015617   13.991163    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.017175    2.025445   16.040316    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.968507    0.001894   16.047975    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.019992   -0.018431   18.037022    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002306    2.008772   18.021965    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998672    3.990376   10.001552    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974264    6.015990    9.977989    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.014980    6.001026   11.976609    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968764    3.980931   11.979927    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999593    4.006606   14.009120    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.940221    6.008008   14.030370    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015333    6.003665   16.044187    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967285    4.009457   16.061628    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012752    4.030280   18.058918    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.951887    6.012260   18.022942    ( 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 12:20:42  -121.848379  -1.87
iter:   2 12:21:46  -160.244324  -1.24  -1.86
iter:   3 12:24:34  -120.893262  -1.78  -1.42
iter:   4 12:25:40  -117.450465  -2.30  -2.02
iter:   5 12:26:49  -116.969852  -2.98  -2.38
iter:   6 12:27:59  -116.911199  -3.98  -2.57
iter:   7 12:29:07  -116.813317c -3.33  -2.68
iter:   8 12:30:16  -116.801841c -4.42  -2.90
iter:   9 12:31:25  -116.791786c -4.31  -3.00
iter:  10 12:32:34  -116.787453c -4.37  -3.14
iter:  11 12:33:44  -116.787120c -5.11  -3.32
iter:  12 12:34:52  -116.786793c -5.11  -3.38
iter:  13 12:36:01  -116.787554c -5.56  -3.42
iter:  14 12:37:12  -116.786819c -5.22  -3.45
iter:  15 12:38:21  -116.786086c -5.61  -3.51
iter:  16 12:39:29  -116.785824c -5.91  -3.72
iter:  17 12:40:39  -116.785502c -5.82  -3.87
iter:  18 12:41:48  -116.785541c -6.14  -4.06c
iter:  19 12:42:57  -116.785538c -6.35  -4.12c
iter:  20 12:44:06  -116.785373c -6.53  -3.84
iter:  21 12:45:15  -116.785329c -7.08  -4.32c
iter:  22 12:46:25  -116.785310c -6.94  -4.48c
iter:  23 12:47:34  -116.785327c -7.35  -4.57c
iter:  24 12:48:43  -116.785334c -7.76c -4.68c

Converged after 24 iterations.

Dipole moment: (-2.491841, -5.934036, 0.171940) |e|*Ang

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

Kinetic:       -182.658053
Potential:      +12.132807
External:        +0.000000
XC:             +58.005790
Entropy (-ST):   -2.246653
Local:           -3.142552
--------------------------
Free energy:   -117.908660
Extrapolated:  -116.785334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24535    1.35697
  0   307     -0.22342    1.25782
  0   308     -0.19760    1.13384
  0   309     -0.15935    0.94345

  1   306     -0.23068    1.29137
  1   307     -0.21606    1.22315
  1   308     -0.18033    1.04829
  1   309     -0.16596    0.97648


Fermi level: -0.17067

No gap

Forces in eV/Ang:
  0 Pd   -0.00194   -0.00092   -0.06169
  1 Pd    0.03976   -0.01386   -0.08343
  2 Pd    0.04350   -0.02893    0.05618
  3 Au   -0.01015   -0.01911   -0.06332
  4 Au   -0.00654    0.03333    0.03048
  5 Pd   -0.03262   -0.01388    0.03027
  6 Pd    0.02174   -0.00595   -0.05777
  7 Au   -0.00994    0.00099    0.02152
  8 Pd   -0.03662   -0.01621    0.07500
  9 Pd    0.03193   -0.20079   -0.03117
 10 Pd   -0.02883    0.01526   -0.08335
 11 Pd   -0.00626   -0.00260   -0.05001
 12 Au   -0.00974    0.00540   -0.04410
 13 Pd   -0.03263    0.03871    0.02078
 14 Au    0.02739   -0.02392    0.02737
 15 Pd   -0.00159    0.00543    0.00934
 16 Au    0.03398    0.00916    0.07037
 17 Pd   -0.02837    0.00424    0.08605
 18 Pd   -0.19450    0.02153   -0.00186
 19 Pd    0.00139    0.20204   -0.04502
 20 Pd    0.01258   -0.00244    0.00096
 21 Pd   -0.00750    0.04023   -0.07718
 22 Pd   -0.03373    0.02656   -0.11968
 23 Pd   -0.06396   -0.04270   -0.03661
 24 Pd    0.03049   -0.06424    0.01849
 25 Pd   -0.01460   -0.02752    0.01860
 26 Pd    0.05350   -0.02096    0.04721
 27 Au   -0.04503   -0.03570    0.10813
 28 Pd    0.02843    0.00659   -0.01672
 29 Pd    0.03119    0.02075    0.09250
 30 Pd   -0.02360   -0.01036    0.12343
 31 Pd    0.03133   -0.03365   -0.10904
 32 Pd    0.01437   -0.03534   -0.07960
 33 Au   -0.00794    0.02246   -0.01615
 34 Pd    0.03717    0.09555   -0.03169
 35 Pd   -0.02257    0.05141    0.01086
 36 Pd    0.01444    0.00041   -0.00738
 37 Pd   -0.04873    0.01233   -0.00476
 38 Pd    0.03875    0.00115    0.03273
 39 Pd    0.18199   -0.02462    0.02674
 40 Pd    0.00052    0.00994    0.10731

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960992    0.026172    9.966334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001725    2.037708    9.985961    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975637    2.017375   11.951017    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007351    0.026340   11.963088    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.959211    0.032508   14.012778    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.023731    2.031237   14.000792    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973298    2.018616   16.068630    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007801    0.001371   16.073387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961406    0.025000   18.054522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979531    1.986841   18.078646    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986707    3.980804    9.978782    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002182    5.991705    9.958888    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970809    6.002971   11.956669    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005183    3.986240   11.959460    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.986360    3.979259   14.014157    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.034074    5.990509   14.026860    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.976564    5.997533   16.082041    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007122    4.008230   16.070204    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948353    3.985300   18.074108    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.024134    6.034449   18.078697    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995496    4.010764   19.806243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.027214    0.025291    9.970388    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975152    2.009594   10.010510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014111    2.017828   11.983220    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971326    0.022071   11.962006    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027645    0.002502   14.010897    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.952332    2.016844   13.993954    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.012374    2.024205   16.058548    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969968    0.003180   16.051527    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.028173   -0.019004   18.052988    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002793    2.008390   18.039437    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002593    3.982100    9.986286    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973069    6.011594    9.961623    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.014539    6.003125   11.968309    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971630    3.988067   11.973245    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998258    4.010824   14.010275    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.939656    6.005059   14.032156    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011155    6.002705   16.049979    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969976    4.009305   16.073358    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.040188    4.030520   18.069044    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.944848    6.012471   18.039184    ( 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 12:50:38  -119.619851  -2.11
iter:   2 12:51:44  -145.533210  -1.51  -1.99
iter:   3 12:52:51  -119.363378  -2.03  -1.52
iter:   4 12:53:58  -117.041225  -2.53  -2.13
iter:   5 12:55:03  -116.889113  -3.26  -2.55
iter:   6 12:56:10  -116.887381c -4.08  -2.71
iter:   7 12:57:17  -116.835813c -4.25  -2.76
iter:   8 12:58:23  -116.825231c -4.36  -3.02
iter:   9 12:59:30  -116.822055c -4.61  -3.19
iter:  10 13:00:38  -116.819329c -5.10  -3.33
iter:  11 13:01:45  -116.819381c -5.59  -3.48
iter:  12 13:02:50  -116.818927c -5.28  -3.52
iter:  13 13:03:55  -116.818976c -5.64  -3.74
iter:  14 13:04:59  -116.818726c -6.13  -3.83
iter:  15 13:06:04  -116.818381c -5.97  -3.83
iter:  16 13:07:09  -116.818586c -6.21  -4.10c
iter:  17 13:08:13  -116.818310c -6.78  -4.12c
iter:  18 13:09:17  -116.818369c -6.82  -4.20c
iter:  19 13:10:22  -116.818386c -7.12  -4.52c
iter:  20 13:11:27  -116.818428c -7.24  -4.61c
iter:  21 13:12:32  -116.818446c -7.58c -4.69c

Converged after 21 iterations.

Dipole moment: (-2.276284, -6.411663, 0.160934) |e|*Ang

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

Kinetic:       -187.560710
Potential:      +16.198275
External:        +0.000000
XC:             +58.819700
Entropy (-ST):   -2.244340
Local:           -3.153541
--------------------------
Free energy:   -117.940616
Extrapolated:  -116.818446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25171    1.35381
  0   307     -0.23037    1.25722
  0   308     -0.20661    1.14334
  0   309     -0.16770    0.94981

  1   306     -0.23953    1.29948
  1   307     -0.22263    1.22072
  1   308     -0.18943    1.05834
  1   309     -0.17047    0.96365


Fermi level: -0.17775

No gap

Forces in eV/Ang:
  0 Pd    0.00892   -0.01035   -0.02482
  1 Pd    0.00495   -0.02988   -0.04322
  2 Pd    0.01483   -0.01058    0.02568
  3 Au   -0.01248   -0.00879   -0.05551
  4 Au    0.00239   -0.01006    0.01436
  5 Pd   -0.01006   -0.00721    0.02242
  6 Pd    0.00194   -0.01650   -0.01774
  7 Au   -0.00506   -0.00565   -0.04840
  8 Pd   -0.04457   -0.02550    0.04246
  9 Pd    0.00103   -0.07857   -0.00755
 10 Pd   -0.01224    0.02418   -0.03501
 11 Pd   -0.01232    0.00249   -0.02203
 12 Au    0.00735    0.00343   -0.05629
 13 Pd   -0.01800    0.02618    0.01125
 14 Au    0.02965    0.00898    0.02044
 15 Pd   -0.02373    0.01036    0.00620
 16 Au   -0.01767    0.02335    0.03297
 17 Pd   -0.01835    0.00103    0.09237
 18 Pd   -0.05040    0.02196   -0.00339
 19 Pd   -0.00437    0.07805   -0.01873
 20 Pd    0.00183    0.00031    0.05703
 21 Pd   -0.01800    0.00269   -0.03970
 22 Pd    0.00132    0.01180   -0.05704
 23 Pd   -0.01676   -0.01420    0.00657
 24 Pd    0.01698   -0.02119    0.01119
 25 Pd   -0.01532   -0.00551    0.01770
 26 Pd    0.00340   -0.00878    0.02973
 27 Au    0.01583   -0.01616    0.00840
 28 Pd    0.01382   -0.00911    0.00102
 29 Pd    0.03538    0.02158    0.06021
 30 Pd   -0.02446   -0.05086    0.08402
 31 Pd    0.01345    0.01216   -0.05244
 32 Pd    0.01616   -0.01582   -0.03960
 33 Au   -0.00477    0.00521   -0.02708
 34 Pd    0.01208    0.02764   -0.00961
 35 Pd   -0.01228   -0.00370    0.02470
 36 Pd    0.02737    0.01401    0.00766
 37 Pd   -0.00119    0.02398   -0.00858
 38 Pd    0.01176   -0.00218   -0.05214
 39 Pd    0.04393   -0.02146    0.01327
 40 Pd    0.04177    0.05294    0.06181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.959533    0.027499    9.957594    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004009    2.036792    9.975149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977559    2.016066   11.950674    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.005223    0.024339   11.952517    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.959902    0.031308   14.015347    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025113    2.030298   14.004727    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973487    2.016984   16.070035    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006748    0.000825   16.070249    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.951614    0.023615   18.066000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979214    1.968794   18.081925    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984246    3.980914    9.968620    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001703    5.989704    9.950665    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971600    6.003820   11.947638    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002635    3.989668   11.957311    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.990108    3.980440   14.017930    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.031161    5.991803   14.028488    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.975094    5.999981   16.091285    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004848    4.008041   16.091240    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.932467    3.986141   18.078923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.026612    6.052421   18.080346    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996192    4.010752   19.793554    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.027564    0.028624    9.959432    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973872    2.012289    9.999831    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012203    2.016233   11.981938    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973553    0.018993   11.959878    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026186    0.002076   14.013681    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.949943    2.017446   13.997805    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013883    2.022790   16.065915    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971544    0.002303   16.054776    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.037104   -0.017180   18.067516    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.000629    2.001067   18.056936    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005513    3.980361    9.974191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973948    6.008228    9.949244    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.013858    6.004180   11.959764    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973406    3.991921   11.969244    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996768    4.010288   14.014162    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.942872    6.005208   14.034778    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010753    6.005055   16.052662    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971507    4.008824   16.071312    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055047    4.028698   18.076105    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.946553    6.020019   18.053415    ( 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 13:14:07  -117.930617  -2.43
iter:   2 13:15:12  -126.552811  -2.00  -2.19
iter:   3 13:16:17  -117.657844  -2.38  -1.80
iter:   4 13:17:21  -116.909336  -3.05  -2.30
iter:   5 13:18:25  -116.875806  -3.65  -2.75
iter:   6 13:19:30  -116.843755c -4.49  -2.81
iter:   7 13:20:34  -116.841817c -4.88  -3.11
iter:   8 13:21:37  -116.832667c -4.51  -3.14
iter:   9 13:22:43  -116.831974c -5.18  -3.50
iter:  10 13:23:47  -116.832017c -5.72  -3.60
iter:  11 13:24:50  -116.831626c -5.73  -3.60
iter:  12 13:25:55  -116.831565c -5.71  -3.75
iter:  13 13:26:59  -116.831326c -6.06  -3.77
iter:  14 13:28:03  -116.831231c -6.50  -4.07c
iter:  15 13:29:05  -116.831295c -6.37  -4.08c
iter:  16 13:30:02  -116.831279c -6.72  -4.31c
iter:  17 13:31:00  -116.831218c -7.27  -4.41c
iter:  18 13:32:00  -116.831277c -7.41c -4.48c

Converged after 18 iterations.

Dipole moment: (-1.976481, -6.271280, 0.154286) |e|*Ang

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

Kinetic:       -191.626182
Potential:      +19.580303
External:        +0.000000
XC:             +59.502750
Entropy (-ST):   -2.242747
Local:           -3.166775
--------------------------
Free energy:   -117.952650
Extrapolated:  -116.831277

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25871    1.35470
  0   307     -0.23777    1.25999
  0   308     -0.21513    1.15171
  0   309     -0.17509    0.95274

  1   306     -0.24690    1.30203
  1   307     -0.22823    1.21500
  1   308     -0.19848    1.06956
  1   309     -0.17642    0.95937


Fermi level: -0.18455

No gap

Forces in eV/Ang:
  0 Pd    0.00342   -0.00504   -0.01674
  1 Pd   -0.00714   -0.01134   -0.01101
  2 Pd   -0.00232    0.00701    0.00990
  3 Au    0.00457    0.00660   -0.01162
  4 Au   -0.00429   -0.00601   -0.02417
  5 Pd   -0.01271    0.00509   -0.00032
  6 Pd   -0.01966   -0.01164    0.01839
  7 Au    0.01071    0.00336   -0.00501
  8 Pd   -0.00712   -0.01516    0.02437
  9 Pd   -0.00722   -0.01549    0.01960
 10 Pd    0.00192    0.00804   -0.01136
 11 Pd   -0.00584    0.00065   -0.02383
 12 Au   -0.00292   -0.00394   -0.02266
 13 Pd    0.00645   -0.00446   -0.00463
 14 Au    0.02362    0.00896    0.00357
 15 Pd   -0.00336   -0.00915   -0.00789
 16 Au   -0.01507    0.00359    0.01275
 17 Pd   -0.00279    0.00344    0.04383
 18 Pd    0.00702    0.00597    0.01021
 19 Pd   -0.00061    0.00914    0.02120
 20 Pd   -0.00574    0.00276    0.04607
 21 Pd   -0.00715   -0.00897   -0.01179
 22 Pd    0.01048   -0.00152   -0.00909
 23 Pd   -0.00130    0.00241   -0.00404
 24 Pd   -0.00412    0.00327   -0.00286
 25 Pd   -0.00520   -0.01656   -0.02157
 26 Pd    0.02339   -0.01172   -0.00542
 27 Au    0.01476   -0.01050    0.00908
 28 Pd   -0.00441    0.00412    0.00163
 29 Pd   -0.00115    0.01846    0.01936
 30 Pd   -0.01236   -0.02293    0.03366
 31 Pd   -0.00391    0.01535   -0.01061
 32 Pd    0.00773    0.00123   -0.01646
 33 Au    0.00595   -0.00381    0.01043
 34 Pd   -0.00072   -0.00402    0.01012
 35 Pd   -0.02235    0.01950    0.00506
 36 Pd    0.00117    0.01050   -0.02597
 37 Pd    0.01934    0.00814    0.01317
 38 Pd   -0.00077   -0.00051   -0.00640
 39 Pd   -0.00461   -0.00473    0.00554
 40 Pd    0.02738    0.02068    0.03088

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.410    17.410   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     95.576    95.576   1.2% |
Hamiltonian:                                13.709     0.056   0.0% |
 Atomic:                                     3.213     2.317   0.0% |
  XC Correction:                             0.896     0.896   0.0% |
 Calculate atomic Hamiltonians:              7.021     7.021   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.371     3.371   0.0% |
LCAO initialization:                        80.226     0.407   0.0% |
 LCAO eigensolver:                           6.868     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.429     0.429   0.0% |
  Potential matrix:                          6.283     6.283   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              71.182    71.182   0.9% |
 Set positions (LCAO WFS):                   1.769     0.432   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.888     0.888   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.650     0.650   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                                8005.929   215.375   2.6% ||
 Davidson:                                6867.510  1445.142  17.5% |------|
  Apply H:                                 552.206   541.645   6.6% |--|
   HMM T:                                   10.561    10.561   0.1% |
  Subspace diag:                          1132.164     0.038   0.0% |
   calc_h_matrix:                          783.839   214.541   2.6% ||
    Apply H:                               569.298   557.917   6.8% |--|
     HMM T:                                 11.381    11.381   0.1% |
   diagonalize:                             18.759    18.759   0.2% |
   rotate_psi:                             329.529   329.529   4.0% |-|
  calc. matrices:                         2426.439  1328.644  16.1% |-----|
   Apply H:                               1097.795  1076.483  13.0% |----|
    HMM T:                                  21.312    21.312   0.3% |
  diagonalize:                             657.419   657.419   8.0% |--|
  rotate_psi:                              654.141   654.141   7.9% |--|
 Density:                                  563.443     0.007   0.0% |
  Atomic density matrices:                   1.737     1.737   0.0% |
  Mix:                                     256.591   256.591   3.1% ||
  Multipole moments:                         0.146     0.146   0.0% |
  Pseudo density:                          304.962   304.955   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              316.824     1.657   0.0% |
  Atomic:                                   67.353    44.342   0.5% |
   XC Correction:                           23.011    23.011   0.3% |
  Calculate atomic Hamiltonians:           162.272   162.272   2.0% ||
  Communicate:                               0.140     0.140   0.0% |
  Poisson:                                   1.392     1.392   0.0% |
  XC 3D grid:                               84.010    84.010   1.0% |
 Orthonormalize:                            42.777     0.003   0.0% |
  calc_s_matrix:                             4.368     4.368   0.1% |
  inverse-cholesky:                         18.139    18.139   0.2% |
  projections:                              13.369    13.369   0.2% |
  rotate_psi_s:                              6.897     6.897   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.636    37.636   0.5% |
-------------------------------------------------------------------
Total:                                              8251.174 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:32:19 2023
