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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 08:16:40 2023
Arch:   x86_64
Pid:    87827
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.67 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     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     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:19:30  -146.417708
iter:   2 08:20:28  -136.948542  -1.34  -1.22
iter:   3 08:21:29  -130.280480  -1.41  -1.28
iter:   4 08:22:28  -118.188468  -0.66  -1.34
iter:   5 08:23:29  -127.071812  -1.56  -1.75
iter:   6 08:24:28  -116.534829  -2.05  -1.66
iter:   7 08:25:28  -114.912927  -2.19  -1.87
iter:   8 08:26:28  -114.932069  -2.02  -1.95
iter:   9 08:27:27  -114.416539  -2.71  -2.09
iter:  10 08:28:30  -114.168964  -2.64  -2.11
iter:  11 08:29:24  -114.028068  -3.13  -2.31
iter:  12 08:30:08  -113.962442c -3.07  -2.40
iter:  13 08:30:51  -114.032988c -3.52  -2.47
iter:  14 08:31:34  -113.965956c -3.39  -2.49
iter:  15 08:32:18  -113.892642c -3.92  -2.60
iter:  16 08:33:00  -113.887321c -4.07  -2.81
iter:  17 08:33:42  -113.874930c -3.65  -2.84
iter:  18 08:34:24  -113.876522c -4.43  -2.99
iter:  19 08:35:06  -113.872469c -4.58  -3.07
iter:  20 08:35:52  -113.878733c -4.96  -3.49
iter:  21 08:36:35  -113.871831c -5.34  -3.23
iter:  22 08:37:18  -113.871421c -5.99  -3.71
iter:  23 08:38:03  -113.871437c -6.37  -3.81
iter:  24 08:38:46  -113.871658c -5.90  -3.89
iter:  25 08:39:30  -113.871793c -6.36  -4.08c
iter:  26 08:40:16  -113.871775c -6.80  -4.16c
iter:  27 08:40:59  -113.871743c -6.82  -4.17c
iter:  28 08:41:45  -113.871686c -7.06  -4.20c
iter:  29 08:42:27  -113.871613c -7.13  -4.43c
iter:  30 08:43:11  -113.871630c -7.47c -4.54c

Converged after 30 iterations.

Dipole moment: (-2.434060, 0.176273, -0.000375) |e|*Ang

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

Kinetic:       -169.605463
Potential:       +5.394530
External:        +0.000000
XC:             +54.396241
Entropy (-ST):   -2.139732
Local:           -2.987073
--------------------------
Free energy:   -114.941496
Extrapolated:  -113.871630

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.44048    1.36539
  0   299     -0.40712    1.21302
  0   300     -0.39867    1.17234
  0   301     -0.35816    0.97152

  1   298     -0.43071    1.32234
  1   299     -0.40842    1.21918
  1   300     -0.39607    1.15969
  1   301     -0.37741    1.06764


Fermi level: -0.36386

No gap

Forces in eV/Ang:
  0 Pd   -0.13391    0.11441   -0.06556
  1 Pd    0.00147    0.13597    0.10332
  2 Pd   -0.11046    0.11530   -0.33936
  3 Au    0.16675    0.33290   -0.34605
  4 Au   -0.34352    0.34654    0.00308
  5 Pd    0.14779    0.26446   -0.14432
  6 Pd   -0.11632    0.12075    0.34538
  7 Au    0.16666    0.00143    0.34433
  8 Pd   -0.13262    0.13017    0.06445
  9 Pd   -0.12604    0.13091    0.03691
 10 Pd    0.00750   -0.11637    0.05480
 11 Pd    0.00809   -0.12811   -0.15780
 12 Au   -0.16882   -0.17310   -0.51742
 13 Pd    0.11025   -0.23537   -0.24134
 14 Au    0.00613   -0.34921    0.00274
 15 Pd    0.41149   -0.25541    0.14233
 16 Au   -0.16690   -0.17025    0.50576
 17 Pd    0.11118   -0.00666    0.23817
 18 Pd    0.00904   -0.13193   -0.05537
 19 Pd    0.14035   -0.13386    0.02850
 20 Pd    0.12505    0.10785   -0.02459
 21 Pd    0.00204   -0.00943    0.23418
 22 Pd    0.10962    0.10956   -0.11764
 23 Pd   -0.10353    0.23078   -0.23234
 24 Pd    0.26585    0.00161   -0.00172
 25 Pd   -0.15256   -0.00077   -0.14648
 26 Au    0.16377    0.16507    0.13327
 27 Pd   -0.10469    0.00418    0.22867
 28 Pd    0.12432   -0.12540    0.02770
 29 Pd    0.13143   -0.00800   -0.08762
 30 Pd   -0.00723   -0.10861    0.09563
 31 Pd   -0.00745    0.00543   -0.03657
 32 Au    0.16384   -0.16467   -0.14066
 33 Pd   -0.11425   -0.22289   -0.21173
 34 Pd   -0.00041    0.00059   -0.00240
 35 Pd   -0.42221    0.00292    0.14353
 36 Pd    0.11425   -0.11063    0.15074
 37 Pd   -0.11348   -0.00833    0.20816
 38 Pd   -0.00764    0.12991   -0.09189
 39 Pd   -0.14308    0.00757   -0.09832

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.974818    0.011441    9.993444    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993804    2.019044   10.010332    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977163    2.016977   11.971511    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010332    0.033290   11.970842    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.953858    0.034654   14.011202    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008436    2.031894   13.996463    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976577    2.017523   16.050881    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.010322    0.000143   16.050775    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974947    0.013017   18.028235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981052    2.018538   18.025481    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988959    3.999257   10.005480    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994465    6.003531    9.984220    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.971327    5.999032   11.953706    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004682    3.987357   11.981313    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988822    3.975973   14.011169    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.034806    5.990801   14.025127    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.971519    5.999317   16.066918    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004775    4.010229   16.040159    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989113    3.997702   18.016252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007691    6.002957   18.024639    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.011609    0.010785    9.997541    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982966    2.004504   10.023418    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010066    2.016403   11.993683    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972408    0.023078   11.982213    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.025689    0.000161   14.010722    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967506    2.005370   13.996247    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.015481    2.021954   16.029669    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972293    0.000418   16.039209    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.011535   -0.012540   18.024560    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995904    2.004647   18.013027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998381    4.000034   10.009563    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982017    6.016885    9.996343    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.015488    5.999875   11.991381    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.971337    3.988606   11.984274    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999063    4.010953   14.010655    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.940541    6.016634   14.025248    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010529    6.005279   16.031416    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971414    4.010062   16.037158    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998340    4.023886   18.012601    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968454    6.017099   18.011957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:44:51  -120.630635  -1.33
iter:   2 08:46:03  -118.209804  -1.71  -1.83
iter:   3 08:47:18  -122.434132  -1.96  -1.94
iter:   4 08:48:17  -114.467254  -2.46  -1.76
iter:   5 08:49:01  -114.182078  -2.95  -2.39
iter:   6 08:49:43  -114.079615  -3.06  -2.56
iter:   7 08:50:27  -114.061236c -3.68  -2.78
iter:   8 08:51:11  -114.069764c -3.93  -2.85
iter:   9 08:51:53  -114.047226c -4.39  -2.83
iter:  10 08:52:36  -114.043297c -4.76  -3.02
iter:  11 08:53:19  -114.041843c -4.52  -3.11
iter:  12 08:54:01  -114.041573c -4.86  -3.25
iter:  13 08:54:45  -114.041601c -5.18  -3.39
iter:  14 08:55:26  -114.041471c -5.23  -3.51
iter:  15 08:56:09  -114.041623c -5.15  -3.59
iter:  16 08:56:52  -114.040402c -5.58  -3.58
iter:  17 08:57:33  -114.040328c -6.02  -3.83
iter:  18 08:58:17  -114.040184c -6.37  -3.84
iter:  19 08:59:00  -114.040094c -6.24  -3.95
iter:  20 08:59:42  -114.040081c -6.36  -4.06c
iter:  21 09:00:25  -114.040088c -6.59  -4.11c
iter:  22 09:01:06  -114.040225c -6.65  -4.21c
iter:  23 09:01:49  -114.040181c -6.76  -4.19c
iter:  24 09:02:32  -114.040190c -6.90  -4.38c
iter:  25 09:03:13  -114.040193c -7.43c -4.56c

Converged after 25 iterations.

Dipole moment: (-2.476403, -5.014761, 0.000291) |e|*Ang

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

Kinetic:       -172.961611
Potential:       +8.286586
External:        +0.000000
XC:             +54.725212
Entropy (-ST):   -2.150341
Local:           -3.015210
--------------------------
Free energy:   -115.115363
Extrapolated:  -114.040193

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.43296    1.33861
  0   299     -0.40683    1.21833
  0   300     -0.38846    1.12928
  0   301     -0.35822    0.97885

  1   298     -0.42932    1.32239
  1   299     -0.41777    1.26975
  1   300     -0.37372    1.05628
  1   301     -0.36530    1.01423


Fermi level: -0.36245

No gap

Forces in eV/Ang:
  0 Pd   -0.06642    0.07496   -0.11433
  1 Pd    0.02068    0.10839   -0.12103
  2 Pd   -0.01201    0.00636   -0.10853
  3 Au   -0.04285   -0.10342    0.05899
  4 Au    0.10245   -0.11736    0.00206
  5 Pd    0.09538   -0.04881    0.03719
  6 Pd    0.00444   -0.00871    0.06271
  7 Au   -0.04422    0.01338   -0.06015
  8 Pd   -0.06697    0.06816    0.10950
  9 Pd   -0.01975    0.07804    0.09493
 10 Pd   -0.00554   -0.11025   -0.13356
 11 Pd    0.05527   -0.05237   -0.09938
 12 Au    0.04912    0.05091    0.15599
 13 Pd    0.00156    0.02161   -0.06300
 14 Au   -0.04370    0.11068    0.00197
 15 Pd   -0.08599    0.05223   -0.01884
 16 Au    0.03210    0.03482   -0.09648
 17 Pd   -0.00146   -0.01456    0.05869
 18 Pd   -0.00457   -0.09689    0.12716
 19 Pd    0.09320   -0.07846    0.11209
 20 Pd    0.08495    0.04019   -0.11019
 21 Pd   -0.02545    0.00836   -0.04559
 22 Pd    0.03672    0.03163   -0.01913
 23 Pd   -0.01506   -0.00930   -0.08205
 24 Pd   -0.02230    0.03827    0.00098
 25 Pd   -0.11498    0.07028   -0.01154
 26 Au   -0.01295   -0.01370    0.04684
 27 Pd   -0.01101    0.01173    0.07844
 28 Pd    0.08519   -0.03386    0.11350
 29 Pd    0.03652    0.00615    0.08864
 30 Pd    0.00805   -0.06841   -0.09475
 31 Pd   -0.06768   -0.00281   -0.15984
 32 Au   -0.04073    0.03214   -0.10960
 33 Pd    0.00102   -0.02644   -0.01581
 34 Pd    0.03574   -0.04307    0.00216
 35 Pd    0.07198   -0.05404    0.02494
 36 Pd    0.01144   -0.01376    0.06823
 37 Pd    0.00489   -0.01217    0.01186
 38 Pd    0.00801    0.05518    0.09741
 39 Pd   -0.12730   -0.00484    0.11001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.966488    0.020325    9.981427    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995831    2.031477   10.000044    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974443    2.019219   11.956201    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.008524    0.027945   11.971691    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.958959    0.028148   14.011445    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.019772    2.030883   13.998038    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975370    2.018379   16.061830    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.008379    0.001462   16.049788    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966581    0.021464   18.039767    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977360    2.027954   18.035212    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988527    3.986921    9.993293    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999941    5.996645    9.972354    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973715    6.001534   11.961553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006387    3.986139   11.971801    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.984668    3.981794   14.011399    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.032258    5.992272   14.025304    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972283    6.000297   16.064680    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006199    4.008723   16.049208    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988797    3.986443   18.027810    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.018710    5.993459   18.035916    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.021612    0.016204    9.986503    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.980525    2.005183   10.022294    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.015173    2.021015   11.990170    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.969489    0.025426   11.970980    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.027270    0.003896   14.010793    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.954201    2.012179   13.993064    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.016531    2.022950   16.036091    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969750    0.001615   16.050041    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.021552   -0.017592   18.035963    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001299    2.005132   18.020393    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999060    3.991866   10.001716    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.975345    6.016689    9.980319    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.013844    6.000674   11.978766    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.969827    3.982901   11.979758    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.002525    4.006783   14.010831    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.941578    6.011432   14.029689    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.013247    6.002386   16.040159    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970289    4.008763   16.041240    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999009    4.031070   18.020758    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.954087    6.016736   18.021246    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:04:18  -115.074943  -2.30
iter:   2 09:04:59  -114.754821  -2.33  -2.18
iter:   3 09:05:43  -115.111220  -2.91  -2.38
iter:   4 09:06:27  -114.151902  -3.33  -2.18
iter:   5 09:07:09  -114.082974  -4.24  -2.68
iter:   6 09:07:53  -114.076334c -4.22  -3.08
iter:   7 09:08:35  -114.072050c -4.67  -3.13
iter:   8 09:09:18  -114.070499c -4.80  -3.31
iter:   9 09:10:04  -114.070201c -5.15  -3.46
iter:  10 09:10:44  -114.071707c -5.42  -3.59
iter:  11 09:11:29  -114.070553c -5.59  -3.52
iter:  12 09:12:14  -114.070450c -5.87  -3.76
iter:  13 09:13:00  -114.070213c -6.04  -3.92
iter:  14 09:13:46  -114.070155c -5.97  -4.01c
iter:  15 09:14:31  -114.070073c -6.49  -4.20c
iter:  16 09:15:21  -114.070056c -6.79  -4.35c
iter:  17 09:16:04  -114.070050c -7.17  -4.25c
iter:  18 09:16:50  -114.070038c -7.05  -4.47c
iter:  19 09:17:38  -114.070063c -7.32  -4.63c
iter:  20 09:18:21  -114.070061c -7.75c -4.70c

Converged after 20 iterations.

Dipole moment: (-2.568012, -5.670557, 0.000715) |e|*Ang

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

Kinetic:       -177.439731
Potential:      +12.021404
External:        +0.000000
XC:             +55.453297
Entropy (-ST):   -2.151413
Local:           -3.029325
--------------------------
Free energy:   -115.145768
Extrapolated:  -114.070061

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.43377    1.34301
  0   299     -0.40598    1.21517
  0   300     -0.38721    1.12407
  0   301     -0.35757    0.97654

  1   298     -0.43100    1.33075
  1   299     -0.41815    1.27238
  1   300     -0.37450    1.06109
  1   301     -0.35786    0.97798


Fermi level: -0.36227

No gap

Forces in eV/Ang:
  0 Pd   -0.01356    0.00982   -0.05522
  1 Pd    0.03621    0.00905   -0.07057
  2 Pd    0.03212   -0.02465    0.03362
  3 Au   -0.01240   -0.01710   -0.05635
  4 Au   -0.00947    0.03093   -0.00232
  5 Pd   -0.01825   -0.00870    0.00503
  6 Pd    0.00670   -0.01762   -0.05245
  7 Au   -0.00928   -0.00004    0.05927
  8 Pd   -0.01257   -0.00232    0.05551
  9 Pd    0.02305    0.01264    0.06378
 10 Pd   -0.02396   -0.00063   -0.07689
 11 Pd   -0.00008   -0.01648   -0.05073
 12 Au   -0.00750    0.00802   -0.03742
 13 Pd   -0.02467    0.03007    0.00273
 14 Au    0.01785   -0.01981   -0.00315
 15 Pd    0.00242    0.00007   -0.00853
 16 Au    0.02246    0.01906    0.06684
 17 Pd   -0.02273    0.00233    0.00184
 18 Pd   -0.02226    0.00073    0.07843
 19 Pd    0.01819   -0.01318    0.04897
 20 Pd    0.00640    0.04249   -0.07034
 21 Pd   -0.03317    0.02035   -0.09042
 22 Pd   -0.04732   -0.02877   -0.03942
 23 Pd    0.02437   -0.04818    0.00408
 24 Pd   -0.00358   -0.02654   -0.00344
 25 Pd    0.04219   -0.01872    0.01325
 26 Au   -0.02882   -0.03284    0.10246
 27 Pd    0.02363    0.00672   -0.00007
 28 Pd    0.00516    0.00978    0.06801
 29 Pd   -0.01513    0.02397    0.08708
 30 Pd    0.02419   -0.03857   -0.09274
 31 Pd    0.00609   -0.02775   -0.07628
 32 Au   -0.00563    0.01637   -0.02957
 33 Pd    0.03021    0.07071   -0.03461
 34 Pd   -0.01747    0.04270   -0.00636
 35 Pd    0.00585    0.00301   -0.02066
 36 Pd   -0.02793    0.01703   -0.00802
 37 Pd    0.02991   -0.00309    0.03815
 38 Pd    0.02289   -0.00598    0.09142
 39 Pd   -0.01735   -0.02478    0.07240

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                 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     2.960971    0.025542    9.969509    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001122    2.038116    9.987514    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976916    2.017486   11.952955    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.006828    0.024795   11.963916    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.958700    0.030491   14.011268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.022641    2.030300   13.998808    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975307    2.016968   16.061001    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.007013    0.001999   16.057861    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961176    0.025060   18.051520    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978269    2.033789   18.047156    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985425    3.981425    9.979046    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002189    5.991375    9.960737    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973189    6.002950   11.958375    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004416    3.988547   11.967443    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.985198    3.980533   14.011113    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.032920    5.992010   14.024810    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.974792    6.002465   16.073726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004358    4.008374   16.053928    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985956    3.981500   18.041990    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.025915    5.987513   18.046637    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.026899    0.024012    9.973260    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.975452    2.007934   10.011494    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011794    2.019721   11.983483    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970950    0.021232   11.966119    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.028377    0.002152   14.010393    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.953464    2.012642   13.992903    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.013966    2.019871   16.051783    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971270    0.002945   16.055220    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.026689   -0.018870   18.049078    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.002080    2.008254   18.033821    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002292    3.983420    9.987422    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973354    6.013209    9.964274    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.013039    6.002455   11.969509    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.972546    3.988531   11.972934    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001780    4.010348   14.010110    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.941283    6.009696   14.029441    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011302    6.002929   16.043243    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973130    4.007826   16.048311    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.002076    4.033701   18.035029    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.945614    6.013562   18.033612    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:19:33  -115.249446  -2.34
iter:   2 09:20:16  -114.742580  -2.21  -2.13
iter:   3 09:21:03  -114.256799  -3.18  -2.37
iter:   4 09:21:51  -114.168979  -3.76  -2.54
iter:   5 09:22:35  -114.098269c -4.33  -2.68
iter:   6 09:23:23  -114.091202c -4.26  -3.12
iter:   7 09:24:07  -114.088961c -4.77  -3.29
iter:   8 09:24:55  -114.088503c -5.28  -3.46
iter:   9 09:25:41  -114.088409c -5.31  -3.54
iter:  10 09:26:25  -114.088463c -5.58  -3.70
iter:  11 09:27:11  -114.088545c -5.92  -3.92
iter:  12 09:27:56  -114.088492c -6.22  -3.86
iter:  13 09:28:41  -114.088201c -5.94  -3.92
iter:  14 09:29:25  -114.088135c -6.40  -4.22c
iter:  15 09:30:09  -114.088050c -6.73  -4.30c
iter:  16 09:30:45  -114.087999c -6.97  -4.48c
iter:  17 09:31:29  -114.087987c -7.40c -4.65c

Converged after 17 iterations.

Dipole moment: (-2.574849, -6.135411, 0.001142) |e|*Ang

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

Kinetic:       -182.853310
Potential:      +16.552064
External:        +0.000000
XC:             +56.334890
Entropy (-ST):   -2.152677
Local:           -3.045292
--------------------------
Free energy:   -115.164325
Extrapolated:  -114.087987

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.43694    1.34757
  0   299     -0.40611    1.20553
  0   300     -0.39040    1.12923
  0   301     -0.35925    0.97425

  1   298     -0.43602    1.34352
  1   299     -0.41781    1.26084
  1   300     -0.37907    1.07318
  1   301     -0.35440    0.95003


Fermi level: -0.36440

No gap

Forces in eV/Ang:
  0 Pd    0.00510   -0.00707   -0.02638
  1 Pd    0.00498   -0.02228   -0.03707
  2 Pd    0.01382   -0.00806    0.00463
  3 Au   -0.00324    0.00573   -0.07550
  4 Au   -0.00194    0.00524    0.00167
  5 Pd   -0.00478   -0.01174    0.00208
  6 Pd    0.01056   -0.00504   -0.00208
  7 Au   -0.00261   -0.00574    0.06997
  8 Pd    0.00642   -0.01138    0.02885
  9 Pd    0.00577   -0.00875    0.04419
 10 Pd   -0.01213    0.02111   -0.03414
 11 Pd   -0.01367   -0.00348   -0.02834
 12 Au   -0.00289   -0.00288   -0.08654
 13 Pd   -0.01465    0.01723   -0.01308
 14 Au    0.01419   -0.00374    0.00274
 15 Pd   -0.00862    0.01352   -0.00227
 16 Au   -0.00286   -0.00053    0.07247
 17 Pd   -0.01171   -0.00142    0.00997
 18 Pd   -0.01102    0.02360    0.03622
 19 Pd   -0.00977    0.00873    0.02750
 20 Pd   -0.01611    0.00773   -0.04140
 21 Pd   -0.00093    0.01117   -0.05197
 22 Pd   -0.01541   -0.01443   -0.00572
 23 Pd    0.01223   -0.01624   -0.00760
 24 Pd   -0.01179   -0.00536    0.00429
 25 Pd    0.00265   -0.00676    0.00880
 26 Au    0.00042    0.00379    0.02727
 27 Pd    0.01150   -0.00731    0.00497
 28 Pd   -0.01619    0.00875    0.04553
 29 Pd   -0.01300    0.01323    0.05926
 30 Pd    0.01376    0.00694   -0.05376
 31 Pd    0.01732   -0.01464   -0.04035
 32 Au    0.00324    0.00066   -0.03902
 33 Pd    0.00908    0.02445   -0.02478
 34 Pd   -0.00312   -0.00397    0.00773
 35 Pd    0.01309    0.01044   -0.00450
 36 Pd   -0.00924    0.01295    0.00049
 37 Pd    0.00676    0.00030    0.02213
 38 Pd    0.01298   -0.02198    0.05638
 39 Pd    0.02656   -0.01264    0.03425

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                 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     2.955846    0.030388    9.958437    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006037    2.044283    9.975874    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979214    2.015876   11.949940    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.005253    0.021869   11.956693    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.958458    0.032667   14.011104    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025307    2.029758   13.999524    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975249    2.015657   16.060231    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005744    0.002498   16.065360    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.956154    0.028401   18.062438    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979113    2.039210   18.058252    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982544    3.976320    9.965811    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004277    5.986480    9.949946    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.972700    6.004266   11.955423    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002585    3.990783   11.963396    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.985690    3.979362   14.010848    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.033535    5.991766   14.024351    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.977123    6.004479   16.082129    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002647    4.008050   16.058314    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983317    3.976909   18.055162    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.032608    5.981989   18.056595    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.031810    0.031266    9.960958    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970740    2.010490   10.001461    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.008656    2.018519   11.977271    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972308    0.017336   11.961603    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.029405    0.000532   14.010021    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.952778    2.013073   13.992753    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.011582    2.017011   16.066359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972682    0.004180   16.060032    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.031461   -0.020057   18.061260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.002804    2.011155   18.046296    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.005295    3.975573    9.974143    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971505    6.009977    9.949369    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.012290    6.004110   11.960909    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.975071    3.993761   11.966596    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.001088    4.013659   14.009441    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.941009    6.008083   14.029209    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009496    6.003435   16.046109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.975769    4.006955   16.054879    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.004925    4.036144   18.048285    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.937743    6.010612   18.045099    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:32:34  -115.051178  -2.43
iter:   2 09:33:16  -115.557784  -2.28  -2.18
iter:   3 09:34:00  -116.133287  -2.62  -2.18
iter:   4 09:34:46  -114.123339  -3.25  -2.07
iter:   5 09:35:28  -114.106599  -4.23  -2.97
iter:   6 09:36:14  -114.098926c -4.35  -3.11
iter:   7 09:36:56  -114.095506c -4.57  -3.25
iter:   8 09:37:42  -114.094761c -5.12  -3.48
iter:   9 09:38:26  -114.094552c -5.64  -3.56
iter:  10 09:39:09  -114.094695c -5.40  -3.64
iter:  11 09:39:53  -114.094374c -5.76  -3.85
iter:  12 09:40:37  -114.095102c -5.97  -3.87
iter:  13 09:41:22  -114.093968c -5.93  -3.75
iter:  14 09:42:04  -114.094021c -6.32  -4.13c
iter:  15 09:42:48  -114.094091c -6.79  -4.36c
iter:  16 09:43:31  -114.094094c -7.08  -4.45c
iter:  17 09:44:14  -114.094077c -7.07  -4.59c
iter:  18 09:44:59  -114.094035c -7.47c -4.69c

Converged after 18 iterations.

Dipole moment: (-2.581132, -6.563786, 0.001282) |e|*Ang

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

Kinetic:       -187.654707
Potential:      +20.580235
External:        +0.000000
XC:             +57.112127
Entropy (-ST):   -2.153504
Local:           -3.054938
--------------------------
Free energy:   -115.170788
Extrapolated:  -114.094035

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.43890    1.35257
  0   299     -0.40518    1.19715
  0   300     -0.39228    1.13447
  0   301     -0.35982    0.97300

  1   298     -0.43932    1.35441
  1   299     -0.41575    1.24739
  1   300     -0.38217    1.08453
  1   301     -0.34917    0.91989


Fermi level: -0.36522

No gap

Forces in eV/Ang:
  0 Pd    0.01849   -0.01875   -0.00263
  1 Pd   -0.02056   -0.04845   -0.00862
  2 Pd   -0.00326    0.00747   -0.01962
  3 Au    0.00732    0.02796   -0.09060
  4 Au    0.00194   -0.01651    0.00451
  5 Pd    0.00773   -0.01022   -0.00318
  6 Pd    0.01155    0.00779    0.04128
  7 Au    0.00496   -0.01143    0.07767
  8 Pd    0.02007   -0.01646    0.00831
  9 Pd   -0.01013   -0.02490    0.02949
 10 Pd   -0.00386    0.03782    0.00259
 11 Pd   -0.02461    0.00418   -0.01045
 12 Au    0.00094   -0.01396   -0.12783
 13 Pd   -0.00416    0.00419   -0.02422
 14 Au    0.00964    0.00909    0.00750
 15 Pd   -0.01348    0.02102    0.00379
 16 Au   -0.02655   -0.01959    0.07737
 17 Pd   -0.00092   -0.00344    0.01422
 18 Pd   -0.00293    0.04166    0.00087
 19 Pd   -0.03101    0.02550    0.01164
 20 Pd   -0.03405   -0.01855   -0.01621
 21 Pd    0.02695    0.00408   -0.01705
 22 Pd    0.01265   -0.00152    0.02371
 23 Pd    0.00001    0.01441   -0.01651
 24 Pd   -0.01643    0.01250    0.00924
 25 Pd   -0.03118    0.00420    0.00245
 26 Au    0.02786    0.03718   -0.03954
 27 Pd   -0.00006   -0.01961    0.00769
 28 Pd   -0.03286    0.00669    0.02721
 29 Pd   -0.01076    0.00528    0.03551
 30 Pd    0.00625    0.04536   -0.01970
 31 Pd    0.02635   -0.00561   -0.00966
 32 Au    0.01152   -0.01478   -0.04480
 33 Pd   -0.01055   -0.01708   -0.01656
 34 Pd    0.00946   -0.04265    0.01774
 35 Pd    0.01473    0.01547    0.01025
 36 Pd    0.00824    0.00756    0.00524
 37 Pd   -0.01393    0.00405    0.00799
 38 Pd    0.00549   -0.03643    0.02610
 39 Pd    0.06346   -0.00334    0.00165

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                 Pd|  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |   Pd     Au 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     2.955185    0.030990    9.952873    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005959    2.042601    9.969434    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979623    2.016119   11.945687    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.005049    0.022775   11.944963    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.959452    0.030756   14.011531    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.028033    2.028080   13.999783    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976454    2.015909   16.064878    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.005398    0.001619   16.075836    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.955693    0.028608   18.068491    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.978175    2.039421   18.066446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980990    3.977285    9.959809    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003014    5.984544    9.943794    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.973033    6.003751   11.942301    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.001485    3.992233   11.958703    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.986483    3.980822   14.011548    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.031642    5.994304   14.024422    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.975510    6.003495   16.092612    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001903    4.007433   16.062052    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.981963    3.978591   18.061443    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.032808    5.981797   18.062648    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.030934    0.032488    9.953552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971519    2.011967    9.995471    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009133    2.018210   11.977177    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972672    0.017304   11.957363    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.027923    0.001569   14.010852    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.948182    2.014320   13.992821    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.013488    2.019699   16.068253    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973097    0.002714   16.063431    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.030658   -0.020145   18.069800    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.002316    2.012870   18.055565    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.007166    3.976663    9.966162    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972925    6.008131    9.941193    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.012860    6.003468   11.951920    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.974925    3.993696   11.962266    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.002140    4.010077   14.011057    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.943032    6.008585   14.030443    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009789    6.004272   16.048401    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.975350    4.006932   16.058365    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.006659    4.033805   18.056951    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.940166    6.009094   18.050653    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:46:05  -114.774991  -2.69
iter:   2 09:46:50  -115.337564  -2.42  -2.25
iter:   3 09:47:34  -115.671443  -2.74  -2.21
iter:   4 09:48:20  -114.118231  -3.39  -2.12
iter:   5 09:49:02  -114.105948  -4.41  -3.08
iter:   6 09:49:49  -114.102055c -4.71  -3.25
iter:   7 09:50:33  -114.099893c -4.89  -3.38
iter:   8 09:51:17  -114.099417c -5.36  -3.62
iter:   9 09:52:05  -114.099378c -5.91  -3.74
iter:  10 09:52:49  -114.100533c -5.86  -3.82
iter:  11 09:53:36  -114.099511c -6.03  -3.57
iter:  12 09:54:19  -114.099397c -6.40  -4.00
iter:  13 09:55:07  -114.099194c -6.39  -4.13c
iter:  14 09:55:52  -114.099102c -6.72  -4.33c
iter:  15 09:56:38  -114.099076c -6.82  -4.44c
iter:  16 09:57:23  -114.099125c -7.30  -4.58c
iter:  17 09:58:08  -114.099082c -7.62c -4.39c

Converged after 17 iterations.

Dipole moment: (-2.517754, -6.545633, 0.001064) |e|*Ang

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

Kinetic:       -190.458087
Potential:      +22.904925
External:        +0.000000
XC:             +57.605230
Entropy (-ST):   -2.155379
Local:           -3.073461
--------------------------
Free energy:   -115.176772
Extrapolated:  -114.099082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.44158    1.35337
  0   299     -0.40576    1.18791
  0   300     -0.39551    1.13805
  0   301     -0.36304    0.97660

  1   298     -0.44325    1.36068
  1   299     -0.41541    1.23400
  1   300     -0.38642    1.09322
  1   301     -0.34687    0.89612


Fermi level: -0.36772

No gap

Forces in eV/Ang:
  0 Pd    0.01109   -0.01220   -0.01138
  1 Pd   -0.01392   -0.02494   -0.00267
  2 Pd   -0.00634    0.00731    0.01129
  3 Au    0.00766    0.01545   -0.02290
  4 Au    0.00684   -0.00592   -0.00415
  5 Pd   -0.02636   -0.01653   -0.00606
  6 Pd   -0.00191    0.00205    0.02139
  7 Au    0.00981    0.00218    0.02966
  8 Pd    0.01262   -0.00854    0.01193
  9 Pd   -0.00025   -0.01902    0.01213
 10 Pd    0.00355    0.01943   -0.00215
 11 Pd   -0.01314    0.00455   -0.02296
 12 Au   -0.00616   -0.00459   -0.04482
 13 Pd    0.00975   -0.01067   -0.00595
 14 Au    0.00568    0.00473   -0.00370
 15 Pd   -0.00245    0.01696   -0.00752
 16 Au   -0.00661   -0.01168    0.01759
 17 Pd    0.00728    0.00435    0.01099
 18 Pd    0.00329    0.02532    0.00239
 19 Pd   -0.01939    0.01387    0.01238
 20 Pd   -0.01861   -0.01662   -0.00735
 21 Pd    0.01725   -0.00351   -0.00434
 22 Pd    0.00522    0.00506   -0.00738
 23 Pd   -0.00151    0.01061   -0.00110
 24 Pd   -0.02170   -0.01420   -0.00322
 25 Pd    0.03075   -0.01380    0.00188
 26 Au    0.00811    0.00126   -0.00715
 27 Pd   -0.00500    0.00287    0.00803
 28 Pd   -0.01909    0.01136    0.00343
 29 Pd   -0.01103   -0.00592    0.00850
 30 Pd   -0.00497    0.02764   -0.00264
 31 Pd    0.01441    0.00520   -0.00766
 32 Au    0.00993   -0.00850    0.01608
 33 Pd   -0.00711   -0.01284    0.00741
 34 Pd   -0.00800    0.01720   -0.00704
 35 Pd    0.00414    0.01218   -0.01660
 36 Pd    0.00361   -0.00420    0.01196
 37 Pd   -0.00525    0.00343    0.00100
 38 Pd   -0.00418   -0.02351    0.00369
 39 Pd    0.03674    0.00382    0.00554

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.989    22.989   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.121    91.121   1.5% ||
Hamiltonian:                                17.040     0.077   0.0% |
 Atomic:                                     6.637     5.844   0.1% |
  XC Correction:                             0.792     0.792   0.0% |
 Calculate atomic Hamiltonians:              6.847     6.847   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.416     3.416   0.1% |
LCAO initialization:                        67.515     0.382   0.0% |
 LCAO eigensolver:                           5.880     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.281     0.281   0.0% |
  Potential matrix:                          5.499     5.499   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              59.972    59.972   1.0% |
 Set positions (LCAO WFS):                   1.280     0.252   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.726     0.726   0.0% |
  ST tci:                                    0.232     0.232   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.729     0.729   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                                5872.641   382.682   6.3% |--|
 Davidson:                                4743.628   909.117  14.9% |-----|
  Apply H:                                 517.147   504.681   8.3% |--|
   HMM T:                                   12.466    12.466   0.2% |
  Subspace diag:                           836.557     0.041   0.0% |
   calc_h_matrix:                          631.822   121.997   2.0% ||
    Apply H:                               509.826   496.671   8.1% |--|
     HMM T:                                 13.154    13.154   0.2% |
   diagonalize:                             19.226    19.226   0.3% |
   rotate_psi:                             185.467   185.467   3.0% ||
  calc. matrices:                         1766.955   743.881  12.2% |----|
   Apply H:                               1023.073   998.328  16.4% |------|
    HMM T:                                  24.746    24.746   0.4% |
  diagonalize:                             375.748   375.748   6.2% |-|
  rotate_psi:                              338.103   338.103   5.5% |-|
 Density:                                  454.546     0.008   0.0% |
  Atomic density matrices:                   2.177     2.177   0.0% |
  Mix:                                     176.656   176.656   2.9% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          275.606   275.598   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              274.339     1.689   0.0% |
  Atomic:                                   58.825    41.531   0.7% |
   XC Correction:                           17.294    17.294   0.3% |
  Calculate atomic Hamiltonians:           141.388   141.388   2.3% ||
  Communicate:                               0.255     0.255   0.0% |
  Poisson:                                   1.000     1.000   0.0% |
  XC 3D grid:                               71.183    71.183   1.2% |
 Orthonormalize:                            17.447     0.003   0.0% |
  calc_s_matrix:                             2.557     2.557   0.0% |
  inverse-cholesky:                          0.591     0.591   0.0% |
  projections:                              10.114    10.114   0.2% |
  rotate_psi_s:                              4.181     4.181   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.479    32.479   0.5% |
-------------------------------------------------------------------
Total:                                              6104.568 100.0%

Memory usage: 1003.75 MiB
Date: Mon Mar 27 09:58:24 2023
