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

User:   lacmarco@node038.cluster
Date:   Mon Mar 27 10:59:13 2023
Arch:   x86_64
Pid:    70947
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: -9041063.528220

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: 181.60 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Au    |  
 | Pd |    AuPd      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 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     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 Au     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 11:01:17  -151.180065
iter:   2 11:02:00  -144.217394  -1.31  -1.21
iter:   3 11:02:44  -163.691122  -1.38  -1.26
iter:   4 11:03:27  -135.926412  -1.52  -1.19
iter:   5 11:04:12  -125.373950  -0.67  -1.33
iter:   6 11:04:57  -120.360706  -1.80  -1.68
iter:   7 11:05:42  -119.759891  -2.13  -1.79
iter:   8 11:06:25  -119.188534  -2.20  -1.84
iter:   9 11:07:09  -118.166900  -2.55  -1.92
iter:  10 11:07:54  -117.660567  -2.64  -1.98
iter:  11 11:08:37  -117.398117  -2.62  -2.09
iter:  12 11:09:22  -117.277926  -2.93  -2.21
iter:  13 11:10:07  -117.114078c -3.28  -2.36
iter:  14 11:10:51  -117.065069c -3.19  -2.50
iter:  15 11:11:34  -117.070527c -3.70  -2.71
iter:  16 11:12:18  -117.043225c -4.10  -2.74
iter:  17 11:13:01  -117.017804c -3.92  -2.81
iter:  18 11:13:46  -117.011659c -4.39  -3.02
iter:  19 11:14:30  -117.017775c -4.69  -3.17
iter:  20 11:15:07  -117.012701c -4.83  -3.14
iter:  21 11:15:50  -117.013333c -5.29  -3.43
iter:  22 11:16:45  -117.012630c -5.43  -3.53
iter:  23 11:17:39  -117.012145c -5.51  -3.51
iter:  24 11:18:29  -117.011883c -5.89  -3.72
iter:  25 11:19:23  -117.011295c -6.29  -3.80
iter:  26 11:20:16  -117.011623c -6.42  -3.90
iter:  27 11:21:03  -117.011252c -6.53  -3.92
iter:  28 11:21:52  -117.011413c -6.62  -4.03c
iter:  29 11:22:46  -117.011195c -6.98  -4.10c
iter:  30 11:23:41  -117.011381c -6.81  -4.07c
iter:  31 11:24:35  -117.011611c -6.85  -4.22c
iter:  32 11:25:29  -117.011397c -7.26  -4.21c
iter:  33 11:26:25  -117.011575c -7.05  -4.38c
iter:  34 11:27:21  -117.011436c -7.37  -4.43c
iter:  35 11:28:17  -117.011478c -7.97c -4.76c

Converged after 35 iterations.

Dipole moment: (-2.579903, -0.096951, 0.053070) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -183.772102
Potential:      +15.626853
External:        +0.000000
XC:             +55.072484
Entropy (-ST):   -2.140040
Local:           -2.868693
--------------------------
Free energy:   -118.081498
Extrapolated:  -117.011478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36112    1.51860
  0   304     -0.31114    1.31355
  0   305     -0.26346    1.08591
  0   306     -0.23206    0.92923

  1   303     -0.33586    1.42034
  1   304     -0.30906    1.30419
  1   305     -0.28135    1.17379
  1   306     -0.20520    0.79763


Fermi level: -0.24624

No gap

Forces in eV/Ang:
  0 Pd    0.00607   -0.12620    0.09851
  1 Pd    0.09171   -0.08035   -0.09381
  2 Au   -0.16122   -0.22579   -0.10542
  3 Pd   -0.11312   -0.13252   -0.32746
  4 Pd   -0.13104    0.00189    0.14488
  5 Au   -0.17021    0.01903    0.17615
  6 Pd   -0.14034   -0.04979    0.21305
  7 Pd   -0.12536   -0.13469    0.46233
  8 Pd   -0.01633    0.00560   -0.23893
  9 Pd   -0.11857   -0.13533    0.11896
 10 Au   -0.00647    0.17769   -0.48591
 11 Pd   -0.02961    0.08492    0.00834
 12 Pd    0.00340    0.16408   -0.18073
 13 Pd    0.05019    0.13176   -0.24548
 14 Pd   -0.12455   -0.00554    0.15069
 15 Au   -0.17185   -0.01480    0.17878
 16 Pd   -0.03597    0.05492    0.28523
 17 Pd   -0.11330    0.13387    0.26347
 18 Pd   -0.14234   -0.01078   -0.05663
 19 Pd    0.00752    0.13534    0.01832
 20 Au    0.00978    0.00741   -0.58461
 21 Pd   -0.00332    0.00385   -0.02455
 22 Pd   -0.08819   -0.06760   -0.05765
 23 Au    0.16227   -0.00889   -0.32672
 24 Pd    0.11128   -0.00592   -0.21420
 25 Pd    0.12915    0.00794    0.11771
 26 Pd    0.13702    0.01482    0.14362
 27 Au    0.18396   -0.03072    0.29581
 28 Pd    0.11602   -0.00822    0.19747
 29 Pd    0.01913   -0.12763   -0.11729
 30 Pd    0.12074   -0.01421   -0.11639
 31 Pd    0.00145   -0.00675   -0.02262
 32 Pd    0.02800    0.07531    0.02136
 33 Au   -0.00144    0.00874   -0.45745
 34 Pd   -0.04855    0.00160   -0.08906
 35 Pd    0.11633   -0.00924    0.14042
 36 Au    0.17661   -0.01078    0.17397
 37 Pd    0.03623    0.04794    0.34708
 38 Pd    0.11755    0.00782    0.32336
 39 Pd    0.13175    0.11016    0.08833
 40 Pd   -0.00310    0.01042   -0.20227

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988816   -0.012620   10.009851    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002828    1.997412    9.990619    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.972087    1.982869   11.994906    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982345   -0.013252   11.972701    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975105    0.000189   14.025383    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976635    2.007350   14.028509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974175    2.000468   16.037647    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981120   -0.013469   16.062576    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986576    0.000560   17.997896    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981799    1.991914   18.033686    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987562    4.028664    9.951409    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990696    6.024834   10.000834    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988549    6.032751   11.987374    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998676    4.024071   11.980899    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975755    4.010340   14.025963    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976472    6.014862   14.028773    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984612    6.021834   16.044866    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982326    4.024281   16.042689    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973975    4.009817   18.016127    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994409    6.029876   18.023622    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994634    4.011636   19.968776    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998772    0.000385    9.997545    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973943    1.998688    9.994235    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.015331    2.004558   11.972776    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993890   -0.000592   11.984027    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012019    0.000794   14.022666    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996464    2.006929   14.025256    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.017500    2.002376   16.045923    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994364   -0.000822   16.036090    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001017   -0.012763   18.010061    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.994835    2.004027   18.010151    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999249    4.010220    9.997738    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.985561    6.023873   10.002136    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.998960    6.017217   11.959702    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.977906    4.011055   11.996542    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010737    4.009971   14.024936    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000423    6.015264   14.028292    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002727    6.021137   16.051050    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994517    4.011676   16.048679    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012279    4.021910   18.030623    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982451    6.017384   18.001563    ( 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 11:29:41  -131.865621  -1.41
iter:   2 11:30:36  -209.222572  -0.80  -1.64
iter:   3 11:31:32  -124.259501  -1.48  -1.22
iter:   4 11:32:28  -118.044772  -1.98  -1.96
iter:   5 11:33:24  -117.599292  -2.92  -2.27
iter:   6 11:34:19  -117.580973  -2.91  -2.38
iter:   7 11:35:15  -117.254842  -3.34  -2.34
iter:   8 11:36:10  -117.227924  -3.64  -2.70
iter:   9 11:37:05  -117.198014c -4.23  -2.75
iter:  10 11:37:59  -117.185255c -4.01  -2.91
iter:  11 11:38:54  -117.183036c -4.70  -3.14
iter:  12 11:39:50  -117.181387c -4.62  -3.24
iter:  13 11:40:46  -117.184485c -5.14  -3.42
iter:  14 11:41:40  -117.182991c -5.33  -3.42
iter:  15 11:42:35  -117.181574c -5.56  -3.32
iter:  16 11:43:30  -117.180903c -5.33  -3.61
iter:  17 11:44:25  -117.180750c -5.68  -3.85
iter:  18 11:45:20  -117.180996c -6.04  -3.98
iter:  19 11:46:17  -117.180662c -6.46  -4.03c
iter:  20 11:47:17  -117.181072c -6.59  -4.12c
iter:  21 11:48:15  -117.180820c -6.78  -4.11c
iter:  22 11:49:13  -117.180874c -6.74  -4.30c
iter:  23 11:50:12  -117.180840c -7.07  -4.39c
iter:  24 11:51:10  -117.180788c -7.12  -4.56c
iter:  25 11:52:09  -117.180908c -7.44c -4.74c

Converged after 25 iterations.

Dipole moment: (-1.162403, 2.264409, 0.058529) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -184.215303
Potential:      +15.739406
External:        +0.000000
XC:             +55.257792
Entropy (-ST):   -2.156125
Local:           -2.884740
--------------------------
Free energy:   -118.258970
Extrapolated:  -117.180908

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34751    1.46945
  0   304     -0.30707    1.29788
  0   305     -0.26534    1.09819
  0   306     -0.22873    0.91566

  1   303     -0.31891    1.35080
  1   304     -0.30723    1.29858
  1   305     -0.28106    1.17530
  1   306     -0.20883    0.81802


Fermi level: -0.24564

No gap

Forces in eV/Ang:
  0 Pd   -0.00753   -0.05910   -0.10202
  1 Pd   -0.01484   -0.01423   -0.07216
  2 Au    0.04308    0.12225   -0.09079
  3 Pd    0.03246    0.01877    0.03214
  4 Pd    0.00410    0.00916    0.09293
  5 Au    0.05272   -0.01813    0.03153
  6 Pd    0.01320    0.00259    0.08308
  7 Pd    0.00851    0.01541    0.10571
  8 Pd   -0.05030    0.00250    0.01902
  9 Pd   -0.05027   -0.11324    0.04571
 10 Au   -0.01442    0.01719   -0.24732
 11 Pd   -0.04570    0.03632   -0.15103
 12 Pd   -0.01863   -0.05231   -0.02075
 13 Pd   -0.07889   -0.04220   -0.04842
 14 Pd   -0.02279   -0.03234    0.00259
 15 Au    0.05312    0.02359    0.01705
 16 Pd   -0.00193   -0.00459    0.13580
 17 Pd    0.00385   -0.01237    0.16379
 18 Pd   -0.10908   -0.00360    0.03056
 19 Pd   -0.01439    0.10298    0.09512
 20 Au   -0.00657    0.01530   -0.34692
 21 Pd    0.00723    0.01337   -0.15049
 22 Pd    0.02416   -0.00436   -0.15906
 23 Au   -0.06553   -0.03644    0.11546
 24 Pd   -0.04429   -0.07370   -0.00106
 25 Pd   -0.01345   -0.01090   -0.00051
 26 Pd   -0.00891    0.01804    0.05881
 27 Au   -0.06937    0.02121    0.07079
 28 Pd    0.00962   -0.01666    0.05158
 29 Pd    0.04389   -0.06110    0.04218
 30 Pd    0.08109   -0.03057    0.08243
 31 Pd    0.01091   -0.01456   -0.14675
 32 Pd    0.04477    0.03030   -0.08929
 33 Au    0.02560    0.03663    0.10954
 34 Pd    0.08591    0.03236   -0.04153
 35 Pd    0.00759    0.01245    0.06484
 36 Au   -0.06139   -0.01576    0.00050
 37 Pd    0.00499   -0.00448    0.04531
 38 Pd    0.01506    0.02128    0.12043
 39 Pd    0.12168    0.04103    0.06318
 40 Pd    0.01431    0.02694    0.00665

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988066   -0.022963   10.000099    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003392    1.993642    9.979534    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.973141    1.991794   11.981282    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983353   -0.014387   11.968182    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972242    0.001339   14.040274    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978618    2.005657   14.036814    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972169    1.999504   16.053100    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978934   -0.015064   16.087135    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980106    0.001004   17.994065    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.972714    1.974823   18.042232    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985662    4.035283    9.909207    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984439    6.031380    9.982876    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986395    6.030659   11.980248    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990470    4.022368   11.968787    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969822    4.006307   14.030135    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978461    6.017321   14.035402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983459    6.022688   16.068510    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979888    4.026222   16.069143    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957205    4.009108   18.018353    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992871    6.045733   18.035536    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994094    4.013667   19.912063    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999557    0.002092    9.978809    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974590    1.996432    9.973621    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.011602    1.999947   11.978299    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991411   -0.009611   11.978414    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013709   -0.000314   14.025619    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998901    2.009480   14.036011    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013865    2.004141   16.062016    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998492   -0.003037   16.047353    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006787   -0.023382   18.012131    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.007684    1.999985   18.017087    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000598    4.008296    9.979502    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991664    6.029447    9.991939    ( 0.0000,  0.0000,  0.0000)
  33 Au     7.002002    6.021848   11.961166    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986999    4.014990   11.989264    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.014629    4.011232   14.036334    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997560    6.013093   14.032807    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004255    6.021826   16.065391    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.999339    4.014437   16.071450    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.030294    4.029668   18.040487    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984093    6.020891   17.997182    ( 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 11:53:37  -127.098806  -1.82
iter:   2 11:54:36  -190.741745  -0.97  -1.73
iter:   3 11:55:38  -123.268698  -1.62  -1.29
iter:   4 11:56:37  -117.678652  -2.12  -1.98
iter:   5 11:57:32  -117.419356  -3.06  -2.46
iter:   6 11:58:33  -117.364077  -3.34  -2.59
iter:   7 11:59:36  -117.278094c -3.72  -2.60
iter:   8 12:00:38  -117.273518c -3.92  -2.87
iter:   9 12:01:41  -117.252265c -4.41  -2.84
iter:  10 12:02:43  -117.242319c -4.42  -3.03
iter:  11 12:03:45  -117.240198c -5.01  -3.25
iter:  12 12:04:46  -117.237526c -4.94  -3.38
iter:  13 12:05:45  -117.238280c -5.59  -3.52
iter:  14 12:06:45  -117.236893c -5.69  -3.68
iter:  15 12:07:47  -117.236959c -5.75  -3.61
iter:  16 12:08:48  -117.236515c -6.19  -3.90
iter:  17 12:09:50  -117.236836c -6.16  -3.87
iter:  18 12:10:52  -117.237070c -6.53  -4.13c
iter:  19 12:11:53  -117.236654c -6.81  -4.17c
iter:  20 12:12:55  -117.236933c -6.69  -4.17c
iter:  21 12:13:55  -117.236702c -6.90  -4.39c
iter:  22 12:14:58  -117.236781c -7.57c -4.57c

Converged after 22 iterations.

Dipole moment: (-0.574928, 3.762838, 0.058344) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -188.014029
Potential:      +18.834257
External:        +0.000000
XC:             +55.925512
Entropy (-ST):   -2.159507
Local:           -2.902767
--------------------------
Free energy:   -118.316534
Extrapolated:  -117.236781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34525    1.44578
  0   304     -0.31128    1.30003
  0   305     -0.26732    1.08955
  0   306     -0.23269    0.91681

  1   303     -0.31505    1.31711
  1   304     -0.31008    1.29455
  1   305     -0.28554    1.17890
  1   306     -0.21553    0.83242


Fermi level: -0.24937

No gap

Forces in eV/Ang:
  0 Pd   -0.00603    0.00492   -0.06333
  1 Pd   -0.01293   -0.00341   -0.04296
  2 Au    0.00859    0.02909   -0.04768
  3 Pd   -0.01103    0.01893    0.04578
  4 Pd    0.02691    0.01182   -0.00406
  5 Au    0.00396    0.00831    0.02252
  6 Pd    0.05101    0.02762   -0.02027
  7 Pd    0.03886    0.01718   -0.05617
  8 Pd   -0.05214   -0.00223    0.13738
  9 Pd   -0.00850   -0.10146    0.02139
 10 Au   -0.00589   -0.01356   -0.14211
 11 Pd    0.01469    0.00866   -0.07121
 12 Pd    0.02428   -0.05412    0.02555
 13 Pd   -0.02114    0.00330   -0.03070
 14 Pd    0.04422    0.00586    0.03161
 15 Au    0.00076   -0.02421    0.01997
 16 Pd    0.03565   -0.03382   -0.03811
 17 Pd    0.01054   -0.01218    0.07177
 18 Pd   -0.07782   -0.00073    0.05895
 19 Pd   -0.00826    0.09895    0.06240
 20 Au   -0.01592    0.00626   -0.08729
 21 Pd    0.00467    0.00632   -0.08048
 22 Pd    0.00474    0.00004   -0.05143
 23 Au    0.01107    0.03319    0.02768
 24 Pd    0.01238    0.04316    0.01536
 25 Pd   -0.01693    0.00938    0.05008
 26 Pd   -0.01774   -0.00102    0.00201
 27 Au   -0.03430    0.00960    0.03635
 28 Pd   -0.05540    0.01508   -0.03479
 29 Pd    0.05612   -0.00361    0.09521
 30 Pd    0.00132   -0.04173    0.11732
 31 Pd    0.01076    0.00097   -0.02908
 32 Pd   -0.01122    0.00141   -0.07551
 33 Au   -0.04039   -0.05484    0.01210
 34 Pd    0.00858   -0.01601   -0.06957
 35 Pd   -0.02810   -0.00022    0.02292
 36 Au   -0.00543   -0.01460    0.02470
 37 Pd   -0.02681   -0.01439   -0.04026
 38 Pd   -0.02536   -0.00751   -0.02723
 39 Pd    0.11577    0.00158    0.02654
 40 Pd    0.00682    0.04005    0.12050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987032   -0.027397    9.988993    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002861    1.990900    9.968548    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.972825    1.996352   11.968608    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980849   -0.013699   11.969140    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973449    0.003412   14.046649    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977879    2.006440   14.044936    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976926    2.002430   16.058211    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982111   -0.014807   16.093368    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970373    0.000916   18.009058    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.966943    1.953087   18.049613    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984096    4.037803    9.868865    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983935    6.035885    9.966727    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989058    6.024301   11.979183    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985220    4.023768   11.957373    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972437    4.005638   14.037768    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977260    6.014642   14.042609    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987597    6.018921   16.074866    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979173    4.026775   16.091540    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938794    4.008631   18.026687    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991266    6.066683   18.048639    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991799    4.015341   19.873090    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000446    0.003619    9.960711    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974449    1.994852    9.958520    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.013727    2.002841   11.980282    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.993563   -0.006847   11.976072    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013455    0.000694   14.035011    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998890    2.010409   14.041758    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.009956    2.005740   16.076208    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993587   -0.001813   16.048784    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016860   -0.029118   18.024752    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.013806    1.992582   18.034512    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002589    4.007674    9.968762    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992579    6.032487    9.978079    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.997432    6.015944   11.958021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990830    4.014165   11.975969    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013446    4.011538   14.045185    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997858    6.010168   14.039872    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001483    6.020625   16.068893    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998880    4.014455   16.079460    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.054306    4.033909   18.048691    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985585    6.027828   18.010058    ( 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 12:16:29  -121.276711  -2.11
iter:   2 12:17:27  -155.517030  -1.37  -1.93
iter:   3 12:18:29  -120.381728  -1.97  -1.45
iter:   4 12:19:32  -117.418872  -2.44  -2.10
iter:   5 12:20:32  -117.325657  -3.38  -2.64
iter:   6 12:21:34  -117.289003c -3.60  -2.78
iter:   7 12:22:35  -117.275552c -4.32  -2.96
iter:   8 12:23:33  -117.283189c -4.49  -3.14
iter:   9 12:24:35  -117.269599c -4.68  -3.06
iter:  10 12:25:35  -117.267915c -5.28  -3.36
iter:  11 12:26:36  -117.268509c -5.53  -3.46
iter:  12 12:27:39  -117.266351c -5.25  -3.49
iter:  13 12:28:41  -117.266819c -5.75  -3.73
iter:  14 12:29:39  -117.266221c -6.11  -3.86
iter:  15 12:30:40  -117.266542c -5.93  -3.70
iter:  16 12:31:42  -117.266646c -6.30  -3.98
iter:  17 12:32:39  -117.266289c -6.46  -4.03c
iter:  18 12:33:41  -117.266292c -6.34  -4.12c
iter:  19 12:34:42  -117.265946c -6.68  -4.24c
iter:  20 12:35:39  -117.266064c -7.39  -4.53c
iter:  21 12:36:43  -117.265936c -7.10  -4.53c
iter:  22 12:37:46  -117.266014c -7.52c -4.66c

Converged after 22 iterations.

Dipole moment: (-0.240646, 3.781483, 0.056172) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -194.031691
Potential:      +23.915007
External:        +0.000000
XC:             +56.832348
Entropy (-ST):   -2.157795
Local:           -2.902781
--------------------------
Free energy:   -118.344911
Extrapolated:  -117.266014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35024    1.43940
  0   304     -0.31696    1.29600
  0   305     -0.27410    1.09056
  0   306     -0.23822    0.91166

  1   303     -0.31499    1.28694
  1   304     -0.31376    1.28132
  1   305     -0.29333    1.18481
  1   306     -0.22551    0.84904


Fermi level: -0.25594

No gap

Forces in eV/Ang:
  0 Pd   -0.00096    0.01304   -0.03560
  1 Pd    0.00155    0.00017   -0.02048
  2 Au    0.01555    0.02630   -0.00581
  3 Pd    0.01429    0.01335    0.02251
  4 Pd    0.01000    0.00349   -0.03718
  5 Au    0.01109    0.03247   -0.03788
  6 Pd    0.00135   -0.00648    0.00554
  7 Pd    0.00768    0.00184   -0.04745
  8 Pd   -0.03915   -0.01348    0.08407
  9 Pd    0.00773   -0.06261    0.01614
 10 Au    0.00494   -0.01363   -0.05045
 11 Pd    0.01728    0.00300   -0.03552
 12 Pd   -0.00320   -0.03400   -0.00806
 13 Pd   -0.01946   -0.01776   -0.02391
 14 Pd    0.02396   -0.01134   -0.00916
 15 Au    0.01181   -0.02389   -0.01916
 16 Pd    0.00044    0.01385   -0.01143
 17 Pd    0.02704   -0.01184    0.06965
 18 Pd   -0.05069    0.00271    0.03776
 19 Pd   -0.00119    0.07283    0.01480
 20 Au   -0.00319   -0.00769    0.05434
 21 Pd    0.00017    0.00086    0.00105
 22 Pd   -0.00444   -0.00225   -0.02992
 23 Au   -0.01294    0.00828   -0.00971
 24 Pd   -0.01274   -0.00423    0.01406
 25 Pd   -0.01573   -0.00100   -0.01393
 26 Pd   -0.00602    0.01276   -0.02208
 27 Au    0.00430    0.00876    0.03173
 28 Pd   -0.00647    0.01352   -0.00975
 29 Pd    0.04103    0.01760    0.08112
 30 Pd   -0.02311   -0.03545    0.07294
 31 Pd   -0.00035   -0.00502   -0.01940
 32 Pd   -0.02340    0.00328   -0.02972
 33 Au    0.00256    0.00933    0.00400
 34 Pd    0.01337    0.00653   -0.03244
 35 Pd   -0.02673   -0.01479   -0.01339
 36 Au   -0.00382   -0.00364   -0.04776
 37 Pd   -0.01096   -0.00961   -0.00203
 38 Pd   -0.02018   -0.01920   -0.04174
 39 Pd    0.06264   -0.00432    0.01642
 40 Pd    0.01454    0.03718    0.08850

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986433   -0.029090    9.978536    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003492    1.988962    9.959268    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.974409    2.002138   11.960602    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981694   -0.012235   11.970602    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974347    0.004887   14.045991    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978686    2.011698   14.044071    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977830    2.002077   16.064252    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983490   -0.015385   16.094123    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959681   -0.001142   18.025906    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.964141    1.932199   18.056681    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984001    4.038475    9.837692    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985440    6.039373    9.952810    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989251    6.017249   11.975552    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979387    4.021980   11.946421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975654    4.003025   14.040527    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978005    6.010166   14.044134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988825    6.020139   16.080222    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982199    4.026122   16.115769    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.921003    4.008725   18.035663    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990322    6.088718   18.057501    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.990439    4.015067   19.856336    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000888    0.004570    9.951538    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973303    1.993237    9.945138    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.012852    2.004517   11.978446    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.992620   -0.007774   11.975472    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011835    0.000797   14.037313    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999031    2.013186   14.042665    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.009713    2.007776   16.090230    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991982    0.000408   16.050415    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027891   -0.030618   18.041751    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.014850    1.983671   18.052661    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003456    4.006356    9.959149    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.990232    6.035297    9.967051    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.996573    6.015935   11.955183    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995318    4.015440   11.964516    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009991    4.009449   14.048663    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.997944    6.008168   14.036536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999156    6.019036   16.073740    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996854    4.011868   16.080750    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.076138    4.036457   18.056118    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988624    6.036747   18.026954    ( 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 12:39:17  -118.761100  -2.27
iter:   2 12:40:17  -128.459811  -1.91  -2.13
iter:   3 12:41:17  -118.140088  -2.28  -1.75
iter:   4 12:42:18  -117.343844  -3.01  -2.31
iter:   5 12:43:21  -117.310185  -3.65  -2.78
iter:   6 12:44:22  -117.288096c -4.46  -2.89
iter:   7 12:45:26  -117.282934c -4.67  -3.13
iter:   8 12:46:27  -117.280409c -4.54  -3.25
iter:   9 12:47:28  -117.280201c -5.07  -3.43
iter:  10 12:48:29  -117.278631c -5.61  -3.50
iter:  11 12:49:30  -117.280932c -5.72  -3.56
iter:  12 12:50:30  -117.278519c -5.41  -3.56
iter:  13 12:51:32  -117.278533c -6.06  -3.73
iter:  14 12:52:33  -117.278275c -6.24  -3.86
iter:  15 12:53:35  -117.278123c -6.09  -3.96
iter:  16 12:54:37  -117.278379c -6.42  -4.25c
iter:  17 12:55:38  -117.278033c -7.10  -4.34c
iter:  18 12:56:38  -117.278209c -7.26  -4.34c
iter:  19 12:57:41  -117.278171c -7.28  -4.55c
iter:  20 12:58:43  -117.278239c -7.28  -4.63c
iter:  21 12:59:44  -117.278225c -7.73c -4.76c

Converged after 21 iterations.

Dipole moment: (0.022781, 3.803088, 0.051483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -198.917392
Potential:      +27.961156
External:        +0.000000
XC:             +57.677049
Entropy (-ST):   -2.154479
Local:           -2.921799
--------------------------
Free energy:   -118.355465
Extrapolated:  -117.278225

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35571    1.43629
  0   304     -0.32341    1.29689
  0   305     -0.28080    1.09279
  0   306     -0.24354    0.90706

  1   303     -0.31708    1.26778
  1   304     -0.31519    1.25900
  1   305     -0.30076    1.19052
  1   306     -0.23512    0.86550


Fermi level: -0.26219

No gap

Forces in eV/Ang:
  0 Pd    0.00188    0.01904    0.02139
  1 Pd   -0.00094   -0.00092    0.00014
  2 Au   -0.01372   -0.01428   -0.01322
  3 Pd   -0.00753   -0.00514   -0.00982
  4 Pd    0.00603   -0.00154   -0.04295
  5 Au    0.01132    0.01627    0.00156
  6 Pd   -0.00741   -0.01608    0.01216
  7 Pd   -0.00224    0.01209   -0.03992
  8 Pd   -0.00889   -0.00779    0.02510
  9 Pd    0.00718    0.00204    0.02535
 10 Au    0.00425   -0.00778    0.01505
 11 Pd    0.01182   -0.00462    0.01784
 12 Pd    0.00684    0.00414   -0.03752
 13 Pd    0.00973    0.01035   -0.02335
 14 Pd    0.00697    0.00664   -0.00005
 15 Au   -0.00199   -0.02680   -0.01640
 16 Pd   -0.02253    0.00885   -0.01441
 17 Pd    0.00146   -0.00583    0.03180
 18 Pd    0.00580    0.00374    0.01676
 19 Pd    0.00274   -0.00687    0.01228
 20 Au    0.00894   -0.00605    0.04851
 21 Pd   -0.00293    0.00087    0.04006
 22 Pd    0.00183   -0.00290    0.01926
 23 Au    0.00966    0.00829   -0.02857
 24 Pd    0.00982    0.01521   -0.00657
 25 Pd   -0.00529    0.01124   -0.01185
 26 Pd   -0.00908    0.00014   -0.03389
 27 Au    0.00495   -0.02430   -0.00956
 28 Pd    0.00307   -0.00934   -0.01316
 29 Pd    0.01401    0.02139    0.02979
 30 Pd   -0.02332   -0.01281    0.02469
 31 Pd   -0.00592    0.00212    0.00899
 32 Pd   -0.01407   -0.00352    0.00453
 33 Au   -0.00808   -0.00937   -0.01218
 34 Pd   -0.00809   -0.00359   -0.01435
 35 Pd   -0.00701   -0.00457   -0.03069
 36 Au   -0.00069   -0.00588   -0.01608
 37 Pd    0.02621    0.01237    0.01296
 38 Pd    0.00707    0.01240   -0.03197
 39 Pd   -0.01125    0.00348    0.03750
 40 Pd    0.00719    0.01062    0.02254

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.575    18.575   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.240    99.240   1.4% ||
Hamiltonian:                                12.639     0.075   0.0% |
 Atomic:                                     2.223     1.486   0.0% |
  XC Correction:                             0.737     0.737   0.0% |
 Calculate atomic Hamiltonians:              7.205     7.205   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.081     3.081   0.0% |
LCAO initialization:                        70.182     0.393   0.0% |
 LCAO eigensolver:                           5.801     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.285     0.285   0.0% |
  Potential matrix:                          5.400     5.400   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              62.660    62.660   0.9% |
 Set positions (LCAO WFS):                   1.328     0.253   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.770     0.770   0.0% |
  ST tci:                                    0.235     0.235   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.534     0.534   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                7016.437   472.866   6.5% |--|
 Davidson:                                5675.739  1113.863  15.4% |-----|
  Apply H:                                 602.005   588.736   8.1% |--|
   HMM T:                                   13.268    13.268   0.2% |
  Subspace diag:                           989.047     0.043   0.0% |
   calc_h_matrix:                          732.822   141.044   1.9% ||
    Apply H:                               591.778   578.068   8.0% |--|
     HMM T:                                 13.710    13.710   0.2% |
   diagonalize:                             27.733    27.733   0.4% |
   rotate_psi:                             228.449   228.449   3.2% ||
  calc. matrices:                         2043.155   855.285  11.8% |----|
   Apply H:                               1187.870  1160.816  16.0% |-----|
    HMM T:                                  27.054    27.054   0.4% |
  diagonalize:                             539.967   539.967   7.4% |--|
  rotate_psi:                              387.702   387.702   5.3% |-|
 Density:                                  543.850     0.009   0.0% |
  Atomic density matrices:                   1.798     1.798   0.0% |
  Mix:                                     225.054   225.054   3.1% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          316.888   316.880   4.4% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              303.895     2.092   0.0% |
  Atomic:                                   45.601    27.828   0.4% |
   XC Correction:                           17.773    17.773   0.2% |
  Calculate atomic Hamiltonians:           178.296   178.296   2.5% ||
  Communicate:                               0.099     0.099   0.0% |
  Poisson:                                   1.295     1.295   0.0% |
  XC 3D grid:                               76.513    76.513   1.1% |
 Orthonormalize:                            20.087     0.003   0.0% |
  calc_s_matrix:                             2.879     2.879   0.0% |
  inverse-cholesky:                          0.487     0.487   0.0% |
  projections:                              11.358    11.358   0.2% |
  rotate_psi_s:                              5.359     5.359   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.363    32.363   0.4% |
-------------------------------------------------------------------
Total:                                              7250.022 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:00:04 2023
