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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 07:49:21 2023
Arch:   x86_64
Pid:    84533
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 ...

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

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

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: 181.78 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     Au  |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999106    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999106    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 07:51:08  -148.015823
iter:   2 07:51:42  -138.527180  -1.30  -1.21
iter:   3 07:52:19  -143.524922  -1.43  -1.27
iter:   4 07:52:54  -147.124345  -1.05  -1.26
iter:   5 07:53:29  -136.004717  -0.57  -1.30
iter:   6 07:54:06  -122.259376  -1.75  -1.69
iter:   7 07:54:40  -116.369805  -1.63  -1.79
iter:   8 07:55:16  -115.901199  -2.48  -1.83
iter:   9 07:55:51  -115.423836  -2.02  -1.93
iter:  10 07:56:28  -118.083419  -2.43  -2.07
iter:  11 07:57:02  -115.079599  -2.75  -1.91
iter:  12 07:57:37  -114.765079  -2.79  -2.19
iter:  13 07:58:13  -114.610027  -2.75  -2.28
iter:  14 07:58:48  -114.592206c -3.30  -2.37
iter:  15 07:59:22  -114.541780c -3.61  -2.42
iter:  16 07:59:58  -114.592982c -3.19  -2.65
iter:  17 08:00:33  -114.576646c -3.91  -2.67
iter:  18 08:01:06  -114.515464c -4.30  -2.72
iter:  19 08:01:38  -114.513844c -5.02  -3.16
iter:  20 08:02:13  -114.512522c -4.66  -3.22
iter:  21 08:02:49  -114.512386c -5.13  -3.42
iter:  22 08:03:24  -114.512230c -5.84  -3.61
iter:  23 08:03:58  -114.512060c -6.11  -3.66
iter:  24 08:04:35  -114.512958c -6.05  -3.69
iter:  25 08:05:10  -114.511906c -5.82  -3.58
iter:  26 08:05:45  -114.511818c -6.31  -3.82
iter:  27 08:06:19  -114.511740c -6.28  -3.95
iter:  28 08:06:54  -114.511770c -6.44  -4.04c
iter:  29 08:07:29  -114.511856c -6.85  -4.18c
iter:  30 08:08:05  -114.511783c -7.52c -4.19c

Converged after 30 iterations.

Dipole moment: (-2.544293, 0.252225, 0.031766) |e|*Ang

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

Kinetic:       -175.834979
Potential:       +9.116721
External:        +0.000000
XC:             +56.218920
Entropy (-ST):   -2.150289
Local:           -2.937301
--------------------------
Free energy:   -115.586927
Extrapolated:  -114.511783

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49487    1.49596
  0   299     -0.41208    1.12929
  0   300     -0.39999    1.06945
  0   301     -0.37879    0.96356

  1   298     -0.43027    1.21743
  1   299     -0.40719    1.10516
  1   300     -0.38178    0.97851
  1   301     -0.33089    0.73083


Fermi level: -0.38608

No gap

Forces in eV/Ang:
  0 Au    0.11967    0.12254   -0.33096
  1 Pd    0.08375    0.08755    0.21829
  2 Pd    0.01201    0.15502    0.05704
  3 Pd   -0.09235    0.12257   -0.07047
  4 Pd    0.13728    0.27619   -0.09792
  5 Pd   -0.28109    0.13207   -0.14386
  6 Pd   -0.00012   -0.00124    0.06711
  7 Pd   -0.24084    0.11771    0.22781
  8 Pd   -0.00182    0.12190   -0.08941
  9 Pd   -0.13408   -0.00738   -0.11452
 10 Pd    0.09342   -0.08882    0.21426
 11 Pd   -0.03725   -0.08432    0.08096
 12 Pd    0.26186   -0.15944    0.01682
 13 Pd   -0.11405   -0.12385   -0.05421
 14 Pd    0.12248   -0.27470   -0.09413
 15 Pd   -0.27212   -0.12562   -0.12418
 16 Au    0.16424   -0.00159    0.30252
 17 Pd   -0.10649   -0.11746    0.09480
 18 Pd   -0.00570   -0.12299   -0.11386
 19 Pd   -0.00165    0.00656    0.02055
 20 Pd   -0.08159    0.22558    0.04249
 21 Pd   -0.09584    0.09293    0.19404
 22 Pd    0.00258    0.11767   -0.22273
 23 Pd    0.08898    0.40189   -0.09123
 24 Au   -0.17683    0.35809   -0.16793
 25 Pd    0.28179    0.14425   -0.09669
 26 Au    0.00109    0.16013    0.30143
 27 Pd    0.23888    0.24741    0.36067
 28 Pd    0.00604   -0.00918    0.06096
 29 Pd    0.13148   -0.00531   -0.08635
 30 Pd   -0.06742   -0.19640    0.07187
 31 Au    0.04970   -0.12360   -0.50870
 32 Au   -0.36895   -0.17383   -0.30883
 33 Pd    0.10716   -0.41109   -0.07236
 34 Pd   -0.12792   -0.28523   -0.14973
 35 Au    0.36874   -0.17696   -0.14602
 36 Au   -0.16592   -0.16287    0.52728
 37 Pd    0.10717   -0.24770    0.22450
 38 Pd    0.00693    0.00444    0.01635
 39 Pd   -0.00200    0.00510    0.05657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.000177    0.012254    9.966904    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002033    2.014202   10.021829    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989411    2.020950   12.011152    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984423    0.012257   11.998401    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001937    0.027619   14.001104    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.965549    2.018654   13.996509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988198    2.005324   16.023055    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.969573    0.011771   16.039125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988028    0.012190   18.012850    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980249    2.004710   18.010339    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997551    4.002014   10.021426    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.989932    6.007912   10.008096    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014396    6.000399   12.007130    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982253    3.998511   12.000027    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000458    3.983426   14.001483    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.966445    6.003781   13.998478    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.004633    6.016185   16.046596    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983008    3.999150   16.025823    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987639    3.998596   18.010405    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993493    6.016999   18.023847    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.990947    0.022558   10.004249    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973178    2.014740   10.019404    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999364    2.017215   11.983175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.991660    0.040189   11.996325    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.981422    0.035809   13.994102    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.010941    2.019873   14.001227    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999214    2.021461   16.046487    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.006650    0.024741   16.052411    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999710   -0.000918   18.027888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995910    2.004917   18.013156    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.992363    3.991255   10.007187    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.987732    6.003983    9.949130    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.962210    5.998961   11.974565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993478    3.969787   11.998212    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986314    3.982373   13.995923    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.019636    5.998648   13.996293    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.982513    6.000056   16.069071    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993479    3.986125   16.038794    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999798    4.011340   18.023426    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982562    6.016853   18.027448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 08:09:00  -119.924197  -1.36
iter:   2 08:09:35  -119.844602  -1.84  -1.88
iter:   3 08:10:09  -121.730267  -1.94  -1.88
iter:   4 08:10:45  -115.249607  -2.46  -1.80
iter:   5 08:11:21  -114.961346  -2.89  -2.35
iter:   6 08:11:55  -114.784391  -3.25  -2.44
iter:   7 08:12:30  -114.772695c -3.38  -2.59
iter:   8 08:13:06  -114.693559c -3.57  -2.62
iter:   9 08:13:41  -114.686585c -4.23  -2.92
iter:  10 08:14:16  -114.685125c -4.41  -3.03
iter:  11 08:14:50  -114.682412c -4.50  -3.12
iter:  12 08:15:26  -114.682849c -5.01  -3.28
iter:  13 08:16:01  -114.682050c -5.09  -3.35
iter:  14 08:16:35  -114.686596c -5.02  -3.44
iter:  15 08:17:09  -114.680561c -5.17  -3.28
iter:  16 08:17:45  -114.680183c -5.41  -3.70
iter:  17 08:18:20  -114.680256c -6.08  -3.84
iter:  18 08:18:55  -114.680157c -6.50  -3.94
iter:  19 08:19:29  -114.680261c -6.05  -3.99
iter:  20 08:20:04  -114.680167c -6.49  -4.16c
iter:  21 08:20:40  -114.680352c -6.87  -4.13c
iter:  22 08:21:14  -114.680219c -6.79  -4.14c
iter:  23 08:21:48  -114.680181c -6.90  -4.52c
iter:  24 08:22:24  -114.680231c -7.42c -4.58c

Converged after 24 iterations.

Dipole moment: (-2.222097, -8.820032, 0.036098) |e|*Ang

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

Kinetic:       -182.021142
Potential:      +14.637377
External:        +0.000000
XC:             +56.755066
Entropy (-ST):   -2.170639
Local:           -2.966213
--------------------------
Free energy:   -115.765551
Extrapolated:  -114.680231

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48649    1.45775
  0   299     -0.41553    1.13876
  0   300     -0.39810    1.05243
  0   301     -0.38198    0.97191

  1   298     -0.41470    1.13470
  1   299     -0.40975    1.11030
  1   300     -0.38211    0.97258
  1   301     -0.34443    0.78745


Fermi level: -0.38760

No gap

Forces in eV/Ang:
  0 Au    0.02262    0.04890   -0.18170
  1 Pd    0.00473    0.04927    0.04260
  2 Pd    0.04989   -0.04609   -0.12081
  3 Pd   -0.08128    0.06080   -0.07065
  4 Pd    0.01083    0.02609   -0.00154
  5 Pd   -0.01927    0.03203    0.01754
  6 Pd    0.02586    0.02143   -0.00065
  7 Pd    0.03543    0.05347   -0.01357
  8 Pd    0.01104    0.08653    0.11003
  9 Pd   -0.09550    0.00710    0.04581
 10 Pd    0.04763   -0.05633    0.04314
 11 Pd   -0.09260   -0.03772   -0.07380
 12 Pd   -0.03508    0.03729   -0.14419
 13 Pd   -0.02340   -0.08543   -0.01923
 14 Pd    0.03317   -0.02944    0.08446
 15 Pd    0.01183   -0.00359    0.07659
 16 Au   -0.03973   -0.02283   -0.00702
 17 Pd   -0.04181   -0.05243   -0.00248
 18 Pd    0.00836   -0.08828    0.04594
 19 Pd   -0.05078   -0.00567    0.17906
 20 Pd   -0.01472    0.09386    0.01360
 21 Pd    0.00015    0.03556   -0.02539
 22 Pd   -0.04399    0.03674   -0.02670
 23 Pd    0.03115   -0.07426   -0.09320
 24 Au    0.04711   -0.07835    0.11541
 25 Pd    0.01039    0.00691    0.08970
 26 Au   -0.02617   -0.04921   -0.01576
 27 Pd   -0.04118   -0.03343   -0.06178
 28 Pd   -0.00674    0.03951    0.08929
 29 Pd    0.09399    0.00896    0.11548
 30 Pd   -0.02083   -0.09996   -0.05611
 31 Au    0.03214   -0.02657   -0.13324
 32 Au    0.15158    0.01430    0.00614
 33 Pd   -0.02197    0.05093   -0.07000
 34 Pd   -0.00189   -0.00643    0.00252
 35 Au   -0.11365    0.04023    0.00645
 36 Au    0.07052    0.07285   -0.21926
 37 Pd    0.04287    0.02908   -0.00989
 38 Pd   -0.00529   -0.04846    0.17544
 39 Pd    0.04295   -0.00711    0.08393

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.003849    0.018498    9.945251    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003532    2.020046   10.028659    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994373    2.018434   12.000207    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.975431    0.019649   11.990707    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004692    0.033576   13.999736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960188    2.023390   13.996410    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990692    2.007376   16.023828    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.969992    0.018396   16.040653    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989070    0.022056   18.022353    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969365    2.005303   18.013333    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003310    3.995473   10.028256    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980534    6.003223   10.001985    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014274    6.002011   11.993428    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978575    3.988726   11.997497    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005184    3.977165   14.008459    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.964198    6.001870   14.004321    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.002845    6.013962   16.049687    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977648    3.992628   16.026764    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988375    3.988548   18.013419    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988573    6.016534   18.041378    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988510    0.034423   10.006090    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.972000    2.019329   10.019371    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995152    2.022225   11.977824    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995773    0.038031   11.986198    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.983765    0.032709   14.003145    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.015453    2.022337   14.008677    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.996703    2.018707   16.048721    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.005652    0.024597   16.050943    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999135    0.002779   18.037261    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.006616    2.005716   18.023222    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.989514    3.979165   10.002669    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.991452    5.999881    9.929939    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.972239    5.998176   11.971311    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.992693    3.969580   11.990557    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984538    3.978200   13.994301    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.013264    6.000325   13.995097    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.987250    6.005056   16.054484    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.998950    3.985845   16.040636    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999374    4.006720   18.040556    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.986681    6.016231   18.036250    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 08:23:17  -115.546710  -2.42
iter:   2 08:23:52  -121.269540  -2.15  -2.24
iter:   3 08:24:26  -115.232756  -2.49  -1.85
iter:   4 08:25:00  -114.741310  -3.23  -2.40
iter:   5 08:25:34  -114.730276  -3.90  -2.91
iter:   6 08:26:09  -114.722325c -4.28  -2.96
iter:   7 08:26:44  -114.711454c -4.57  -3.09
iter:   8 08:27:18  -114.709779c -4.74  -3.34
iter:   9 08:27:53  -114.708858c -5.34  -3.48
iter:  10 08:28:28  -114.710759c -5.55  -3.62
iter:  11 08:29:02  -114.709113c -5.63  -3.54
iter:  12 08:29:36  -114.709225c -6.10  -3.84
iter:  13 08:30:10  -114.709310c -5.96  -3.91
iter:  14 08:30:46  -114.709120c -6.40  -4.04c
iter:  15 08:31:21  -114.709094c -6.51  -4.13c
iter:  16 08:31:54  -114.708819c -6.61  -4.18c
iter:  17 08:32:28  -114.708877c -6.76  -4.31c
iter:  18 08:33:04  -114.708803c -7.33  -4.36c
iter:  19 08:33:38  -114.708794c -7.14  -4.54c
iter:  20 08:34:11  -114.708821c -7.76c -4.75c

Converged after 20 iterations.

Dipole moment: (-1.967479, -10.913930, 0.038830) |e|*Ang

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

Kinetic:       -185.298299
Potential:      +17.358564
External:        +0.000000
XC:             +57.298319
Entropy (-ST):   -2.171400
Local:           -2.981705
--------------------------
Free energy:   -115.794521
Extrapolated:  -114.708821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48677    1.45318
  0   299     -0.41748    1.14129
  0   300     -0.39719    1.04078
  0   301     -0.38412    0.97547

  1   298     -0.41722    1.14005
  1   299     -0.40908    1.09994
  1   300     -0.38489    0.97931
  1   301     -0.34962    0.80545


Fermi level: -0.38903

No gap

Forces in eV/Ang:
  0 Au   -0.00720    0.02937   -0.15055
  1 Pd   -0.00291    0.02050   -0.05336
  2 Pd   -0.04110   -0.04834   -0.04396
  3 Pd    0.01334   -0.03847   -0.00751
  4 Pd   -0.01921   -0.03627   -0.00424
  5 Pd    0.04890   -0.03382    0.00781
  6 Pd   -0.01135   -0.02820    0.01118
  7 Pd    0.01262   -0.02312    0.02163
  8 Pd    0.00121    0.03183    0.06035
  9 Pd   -0.03812    0.00630    0.05687
 10 Pd    0.01572   -0.03338   -0.01912
 11 Pd   -0.01380   -0.02630   -0.02517
 12 Pd   -0.04958    0.03584   -0.04856
 13 Pd    0.02288    0.05418    0.02658
 14 Pd   -0.03799    0.05530   -0.00698
 15 Pd    0.00963    0.01280   -0.01570
 16 Au   -0.01573    0.03221    0.01902
 17 Pd    0.05132    0.03349    0.05342
 18 Pd    0.00676   -0.03486    0.05787
 19 Pd    0.00434   -0.00669    0.05171
 20 Pd   -0.00906    0.02772    0.01296
 21 Pd    0.01365    0.01188   -0.04561
 22 Pd    0.01565   -0.03935    0.08270
 23 Pd    0.01423   -0.05311   -0.05581
 24 Au    0.00139   -0.00445   -0.04282
 25 Pd   -0.02155   -0.01434    0.00102
 26 Au    0.01445    0.01198    0.04153
 27 Pd   -0.00267   -0.02485    0.00133
 28 Pd   -0.00303    0.00361    0.03696
 29 Pd    0.03545    0.00016    0.06572
 30 Pd   -0.01451   -0.01180   -0.05891
 31 Au    0.00736   -0.01315   -0.09030
 32 Au    0.02533    0.02929   -0.04146
 33 Pd    0.00525    0.05869   -0.00804
 34 Pd    0.00892    0.00225    0.00667
 35 Au    0.01424    0.00484   -0.03006
 36 Au   -0.00747   -0.02513    0.02072
 37 Pd   -0.03669    0.03314    0.02036
 38 Pd   -0.00678    0.00213    0.04562
 39 Pd    0.00475   -0.00324    0.02902

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.004692    0.024811    9.917646    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003987    2.025009   10.025283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991182    2.012020   11.990909    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973459    0.018023   11.986713    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003767    0.032163   13.998404    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963364    2.021382   13.996892    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990216    2.004655   16.025700    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.970959    0.018362   16.044590    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989600    0.030013   18.033037    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.960220    2.006276   18.021100    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007670    3.988660   10.029091    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.975236    5.997982    9.996867    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008924    6.006535   11.982417    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979681    3.991399   11.999669    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002629    3.980815   14.009891    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963712    6.002353   14.004167    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.000750    6.017106   16.054111    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981661    3.993978   16.033991    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989463    3.980147   18.021318    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987279    6.015556   18.054311    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986239    0.042933   10.008501    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.972950    2.022780   10.014335    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995529    2.019592   11.985351    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.999327    0.031925   11.975283    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.984258    0.032119   14.000697    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.015339    2.021926   14.011264    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.997558    2.019660   16.055600    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.005691    0.022245   16.051677    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998567    0.004566   18.045479    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.015359    2.006015   18.034787    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.986461    3.972625    9.993955    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.993891    5.996358    9.910126    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.977938    6.000959   11.964041    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993381    3.975470   11.986506    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984585    3.976051   13.994060    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.013798    6.000997   13.990497    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.987572    6.003306   16.053264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996784    3.989062   16.044522    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998403    4.005285   18.052577    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.988786    6.015616   18.043264    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 08:35:04  -115.211024  -2.61
iter:   2 08:35:39  -115.062897  -2.57  -2.31
iter:   3 08:36:13  -114.739187  -3.52  -2.52
iter:   4 08:36:46  -114.769036  -4.19  -3.05
iter:   5 08:37:21  -114.730517c -4.59  -2.81
iter:   6 08:37:56  -114.725876c -4.58  -3.23
iter:   7 08:38:30  -114.724946c -4.94  -3.46
iter:   8 08:39:04  -114.725048c -5.44  -3.59
iter:   9 08:39:39  -114.725094c -5.65  -3.68
iter:  10 08:40:14  -114.725400c -5.69  -3.79
iter:  11 08:40:48  -114.725825c -5.87  -3.93
iter:  12 08:41:21  -114.725005c -6.13  -3.58
iter:  13 08:41:56  -114.724846c -6.27  -4.12c
iter:  14 08:42:32  -114.724706c -6.44  -4.29c
iter:  15 08:43:06  -114.724726c -7.15  -4.47c
iter:  16 08:43:42  -114.724720c -7.24  -4.54c
iter:  17 08:44:16  -114.724710c -7.26  -4.61c
iter:  18 08:44:47  -114.724901c -7.38  -4.66c
iter:  19 08:45:20  -114.724751c -7.72c -4.38c

Converged after 19 iterations.

Dipole moment: (-1.785142, -11.455831, 0.040595) |e|*Ang

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

Kinetic:       -189.167072
Potential:      +20.576291
External:        +0.000000
XC:             +57.938559
Entropy (-ST):   -2.170264
Local:           -2.987397
--------------------------
Free energy:   -115.809883
Extrapolated:  -114.724751

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49104    1.45847
  0   299     -0.42018    1.14013
  0   300     -0.39923    1.03627
  0   301     -0.38648    0.97256

  1   298     -0.42305    1.15415
  1   299     -0.41044    1.09208
  1   300     -0.38935    0.98691
  1   301     -0.35343    0.80965


Fermi level: -0.39197

No gap

Forces in eV/Ang:
  0 Au    0.00161    0.00522   -0.09510
  1 Pd    0.00477    0.00006   -0.03655
  2 Pd   -0.02003   -0.01969    0.01943
  3 Pd   -0.00917   -0.03817   -0.02565
  4 Pd   -0.00964   -0.02164   -0.00645
  5 Pd   -0.00424   -0.01378    0.01121
  6 Pd   -0.00780   -0.00136   -0.00887
  7 Pd    0.01433   -0.02933    0.02910
  8 Pd   -0.00231   -0.01143    0.03474
  9 Pd    0.00798   -0.00080    0.04305
 10 Pd    0.00074   -0.00939   -0.03549
 11 Pd    0.00688   -0.00649   -0.01359
 12 Pd   -0.01802    0.03083   -0.03386
 13 Pd    0.01288    0.03899    0.02345
 14 Pd   -0.00887    0.01514   -0.01697
 15 Pd    0.00222    0.01126   -0.02568
 16 Au    0.01572    0.00750    0.04464
 17 Pd    0.00813    0.02849    0.03420
 18 Pd   -0.00025    0.01379    0.03130
 19 Pd    0.00599    0.00097    0.01011
 20 Pd   -0.00433    0.00950   -0.01114
 21 Pd   -0.00808    0.00636   -0.03292
 22 Pd    0.03083   -0.00469    0.02270
 23 Pd    0.01385   -0.01997   -0.04528
 24 Au    0.00932   -0.01388   -0.01847
 25 Pd   -0.00538   -0.01359   -0.02362
 26 Au    0.02098   -0.00336    0.05453
 27 Pd   -0.01657   -0.00739    0.02805
 28 Pd    0.00166   -0.00651    0.01204
 29 Pd   -0.00753   -0.00289    0.02905
 30 Pd   -0.00171    0.00814   -0.01819
 31 Au   -0.00125   -0.00801   -0.06415
 32 Au   -0.01125   -0.00183   -0.05300
 33 Pd   -0.00486    0.01478   -0.01290
 34 Pd    0.01508    0.02349    0.00598
 35 Au    0.00986    0.00672   -0.00313
 36 Au   -0.01376   -0.00599    0.07208
 37 Pd   -0.01820    0.01055    0.03208
 38 Pd    0.00190    0.00902    0.02196
 39 Pd   -0.00521    0.00084    0.01637

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.005410    0.030192    9.894116    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004376    2.029239   10.022406    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988462    2.006554   11.982983    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.971779    0.016638   11.983309    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002979    0.030959   13.997269    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.966070    2.019670   13.997302    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989810    2.002336   16.027297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.971784    0.018334   16.047946    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990051    0.036794   18.042144    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.952424    2.007106   18.027720    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011387    3.982853   10.029803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970720    5.993515    9.992506    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004365    6.010391   11.973031    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980624    3.993677   12.001520    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000451    3.983927   14.011112    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963298    6.002765   14.004035    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.998965    6.019786   16.057883    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985082    3.995129   16.040152    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990391    3.972987   18.028051    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986177    6.014723   18.065335    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.984303    0.050186   10.010556    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973760    2.025722   10.010042    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995851    2.017348   11.991766    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.002356    0.026720   11.965979    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.984679    0.031616   13.998610    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.015241    2.021577   14.013469    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.998286    2.020471   16.061464    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.005724    0.020239   16.052304    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998082    0.006089   18.052484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.022811    2.006269   18.044645    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983859    3.967051    9.986527    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.995970    5.993355    9.893237    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.982795    6.003331   11.957843    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993967    3.980490   11.983054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984625    3.974219   13.993855    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.014253    6.001570   13.986575    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.987846    6.001815   16.052224    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994937    3.991804   16.047834    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997575    4.004062   18.062823    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990580    6.015092   18.049242    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 08:46:14  -115.084885  -2.76
iter:   2 08:46:48  -115.153868  -2.72  -2.39
iter:   3 08:47:19  -115.370434c -3.13  -2.47
iter:   4 08:47:53  -114.740989  -3.68  -2.30
iter:   5 08:48:29  -114.734120  -4.65  -3.09
iter:   6 08:49:04  -114.730644c -4.71  -3.26
iter:   7 08:49:38  -114.729497c -4.99  -3.46
iter:   8 08:50:14  -114.729446c -5.64  -3.66
iter:   9 08:50:51  -114.729369c -5.71  -3.69
iter:  10 08:51:26  -114.731657c -5.71  -3.76
iter:  11 08:52:01  -114.729453c -5.80  -3.54
iter:  12 08:52:36  -114.729452c -6.41  -4.07c
iter:  13 08:53:12  -114.729331c -6.33  -4.17c
iter:  14 08:53:47  -114.729243c -6.74  -4.32c
iter:  15 08:54:22  -114.729205c -6.88  -4.40c
iter:  16 08:54:58  -114.729109c -7.06  -4.45c
iter:  17 08:55:33  -114.729292c -7.22  -4.61c
iter:  18 08:56:07  -114.729132c -7.64c -4.39c

Converged after 18 iterations.

Dipole moment: (-1.631527, -11.912051, 0.042137) |e|*Ang

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

Kinetic:       -192.379387
Potential:      +23.260837
External:        +0.000000
XC:             +58.473266
Entropy (-ST):   -2.169182
Local:           -2.999257
--------------------------
Free energy:   -115.813722
Extrapolated:  -114.729132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49405    1.46310
  0   299     -0.42190    1.13958
  0   300     -0.40061    1.03402
  0   301     -0.38780    0.96998

  1   298     -0.42752    1.16702
  1   299     -0.41135    1.08749
  1   300     -0.39193    0.99062
  1   301     -0.35613    0.81382


Fermi level: -0.39380

No gap

Forces in eV/Ang:
  0 Au    0.00867   -0.01479   -0.04001
  1 Pd    0.01233   -0.01874   -0.02435
  2 Pd   -0.00566   -0.00036    0.07402
  3 Pd   -0.02733   -0.04143   -0.03925
  4 Pd   -0.00116   -0.00806   -0.00808
  5 Pd   -0.04811    0.00308    0.01522
  6 Pd   -0.00592    0.01988   -0.03253
  7 Pd    0.01674   -0.03639    0.03411
  8 Pd   -0.00573   -0.05061    0.01248
  9 Pd    0.04998   -0.00769    0.02902
 10 Pd   -0.01230    0.01202   -0.04639
 11 Pd    0.02633    0.01033    0.00102
 12 Pd    0.00868    0.02732   -0.02378
 13 Pd    0.00746    0.03128    0.02595
 14 Pd    0.01465   -0.01745   -0.02392
 15 Pd   -0.00383    0.00819   -0.03371
 16 Au    0.04257   -0.01400    0.06259
 17 Pd   -0.02546    0.02760    0.01653
 18 Pd   -0.00669    0.05787    0.00693
 19 Pd    0.00874    0.00746   -0.03003
 20 Pd   -0.00089   -0.00698   -0.02778
 21 Pd   -0.02635    0.00127   -0.02035
 22 Pd    0.04427    0.02440   -0.02276
 23 Pd    0.01606    0.00795   -0.04128
 24 Au    0.01385   -0.02135    0.00340
 25 Pd    0.00980   -0.01148   -0.04257
 26 Au    0.02633   -0.01657    0.06296
 27 Pd   -0.02850    0.00709    0.04930
 28 Pd    0.00588   -0.01633   -0.01363
 29 Pd   -0.04624   -0.00625   -0.00248
 30 Pd    0.00944    0.02808    0.01587
 31 Au   -0.01027   -0.00395   -0.03471
 32 Au   -0.04488   -0.02938   -0.06448
 33 Pd   -0.01306   -0.02100   -0.01552
 34 Pd    0.01835    0.03993    0.00504
 35 Au    0.00777    0.00629    0.02160
 36 Au   -0.01991    0.01034    0.11486
 37 Pd   -0.00361   -0.00711    0.03952
 38 Pd    0.00911    0.01634   -0.00308
 39 Pd   -0.01491    0.00478    0.00072

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.006628    0.030860    9.881194    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005700    2.029174   10.019390    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987488    2.004267   11.986518    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967886    0.012652   11.977790    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002642    0.029885   13.996155    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.962222    2.019646   13.999150    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989340    2.003725   16.024602    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.974124    0.015210   16.052102    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989739    0.034767   18.047326    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.953989    2.006692   18.033144    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011767    3.981694   10.025798    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971011    5.992789    9.990493    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003295    6.014708   11.966386    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981497    3.996737   12.004493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001419    3.983097   14.009993    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963040    6.003725   14.001474    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.002090    6.019074   16.064965    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983373    3.997767   16.043664    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990116    3.975585   18.031361    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986213    6.015127   18.067565    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.983504    0.052571   10.008612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971505    2.027065   10.006354    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999861    2.019278   11.991477    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.005128    0.024943   11.958176    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.986683    0.028478   13.999410    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.016114    2.020336   14.010898    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.000844    2.018588   16.069174    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.002462    0.019855   16.056555    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998435    0.005352   18.054185    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.021487    2.005827   18.048660    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983789    3.967187    9.985143    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.995904    5.991829    9.883493    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.981554    6.001450   11.949794    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.992628    3.980729   11.979836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986472    3.977607   13.994380    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.013930    6.002823   13.987556    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.986723    6.003092   16.060802    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994330    3.992383   16.052537    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998144    4.004816   18.067398    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990096    6.015323   18.051964    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 08:57:03  -115.032061  -2.99
iter:   2 08:57:39  -116.161036  -2.71  -2.43
iter:   3 08:58:15  -115.325379  -2.92  -2.16
iter:   4 08:58:49  -114.748065  -3.73  -2.32
iter:   5 08:59:25  -114.738490  -4.52  -3.21
iter:   6 09:00:01  -114.735855c -4.96  -3.31
iter:   7 09:00:36  -114.734578c -5.06  -3.56
iter:   8 09:01:12  -114.734482c -5.82  -3.75
iter:   9 09:01:48  -114.734933c -5.99  -3.84
iter:  10 09:02:24  -114.734499c -6.26  -3.89
iter:  11 09:03:00  -114.734675c -6.36  -3.92
iter:  12 09:03:34  -114.734534c -6.59  -4.13c
iter:  13 09:04:10  -114.734517c -7.02  -4.29c
iter:  14 09:04:46  -114.734390c -6.66  -4.38c
iter:  15 09:05:21  -114.734325c -7.24  -4.53c
iter:  16 09:05:57  -114.734463c -7.53c -4.62c

Converged after 16 iterations.

Dipole moment: (-1.614273, -11.306653, 0.043306) |e|*Ang

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

Kinetic:       -194.172911
Potential:      +24.744422
External:        +0.000000
XC:             +58.786075
Entropy (-ST):   -2.169150
Local:           -3.007474
--------------------------
Free energy:   -115.819037
Extrapolated:  -114.734463

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49589    1.46182
  0   299     -0.42326    1.13562
  0   300     -0.40295    1.03487
  0   301     -0.38993    0.96980

  1   298     -0.43052    1.17106
  1   299     -0.41281    1.08398
  1   300     -0.39408    0.99056
  1   301     -0.35890    0.81674


Fermi level: -0.39597

No gap

Forces in eV/Ang:
  0 Au    0.00145    0.00035   -0.01806
  1 Pd    0.00077   -0.00786    0.00125
  2 Pd    0.00829    0.01591    0.01248
  3 Pd    0.00975    0.00076   -0.01332
  4 Pd   -0.00373   -0.02395    0.01478
  5 Pd    0.01813   -0.01350    0.00841
  6 Pd   -0.00444   -0.00178    0.01466
  7 Pd   -0.00527    0.00007    0.00882
  8 Pd   -0.00546   -0.02444   -0.00023
  9 Pd    0.02744   -0.00489    0.01202
 10 Pd   -0.00544    0.00353   -0.02522
 11 Pd    0.01873    0.00322   -0.02020
 12 Pd   -0.00800   -0.00752   -0.00343
 13 Pd   -0.01226   -0.00730   -0.00868
 14 Pd   -0.00957    0.01935   -0.02028
 15 Pd   -0.00044    0.01004   -0.01356
 16 Au    0.00387    0.00191   -0.00075
 17 Pd    0.00467   -0.00697   -0.00141
 18 Pd   -0.00625    0.02752    0.01306
 19 Pd    0.01176    0.00506    0.00365
 20 Pd    0.00108   -0.00990   -0.03269
 21 Pd   -0.00525   -0.00426   -0.01844
 22 Pd    0.00069   -0.00370   -0.00834
 23 Pd   -0.00610    0.00282   -0.02160
 24 Au   -0.01097    0.00499   -0.02386
 25 Pd   -0.01361   -0.00698   -0.02010
 26 Au   -0.00701    0.01272   -0.00666
 27 Pd    0.01569    0.00374    0.02770
 28 Pd    0.00320   -0.01384    0.02225
 29 Pd   -0.01898   -0.00415   -0.00002
 30 Pd   -0.00033    0.01908    0.00069
 31 Au   -0.00775   -0.00051   -0.02226
 32 Au   -0.01264    0.00211   -0.02052
 33 Pd    0.01350   -0.00411   -0.00493
 34 Pd    0.00761    0.01681    0.02787
 35 Au    0.02088   -0.00639    0.01676
 36 Au   -0.01092   -0.01201    0.05523
 37 Pd    0.00159   -0.00683    0.00808
 38 Pd    0.00323    0.01195    0.00406
 39 Pd   -0.00975    0.00496    0.01785

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.007410    0.031783    9.871744    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006294    2.028714   10.018582    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988404    2.004859   11.988013    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967173    0.011687   11.973472    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002035    0.026438   13.997638    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.963363    2.017963   14.001058    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988753    2.003972   16.025667    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.974591    0.014487   16.054744    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989026    0.031883   18.050428    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.956983    2.006016   18.037330    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.011730    3.981023   10.021432    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972637    5.992437    9.986369    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001297    6.015746   11.962068    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980124    3.996417   12.004377    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000569    3.985388   14.007647    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.963010    6.005393   13.999376    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003245    6.019090   16.067419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983345    3.997502   16.045034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989325    3.979031   18.034964    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987338    6.015833   18.070732    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.983165    0.053153   10.003898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970120    2.027380   10.002196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.001043    2.019545   11.990559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.005671    0.023771   11.951475    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.986333    0.027398   13.997279    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.014642    2.018994   14.008176    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.000674    2.019274   16.071146    ( 0.0000,  0.0000,  0.0000)
  27 Pd     1.003051    0.019799   16.061157    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998894    0.003667   18.058711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.019647    2.005213   18.051472    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983430    3.968724    9.983888    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.995213    5.990895    9.875379    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.980916    6.001366   11.944079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.993788    3.981035   11.977404    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.988117    3.980865   13.998229    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.015701    6.002775   13.989906    ( 0.0000,  0.0000,  0.0000)
  36 Au     6.985457    6.002412   16.069247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994485    3.992120   16.055295    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998671    4.006220   18.071348    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.989070    6.015966   18.056168    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:06:52  -115.403888  -3.10
iter:   2 09:07:28  -125.991854  -2.02  -2.26
iter:   3 09:08:02  -115.453543  -2.49  -1.74
iter:   4 09:08:38  -114.788008  -3.14  -2.36
iter:   5 09:09:14  -114.741501  -3.85  -2.90
iter:   6 09:09:48  -114.745036c -4.85  -3.26
iter:   7 09:10:23  -114.739482c -5.34  -3.28
iter:   8 09:10:59  -114.736444c -5.08  -3.53
iter:   9 09:11:35  -114.736359c -5.83  -3.84
iter:  10 09:12:11  -114.736367c -6.26  -3.95
iter:  11 09:12:46  -114.736461c -6.00  -4.02c
iter:  12 09:13:22  -114.736426c -6.63  -4.21c
iter:  13 09:13:58  -114.736055c -6.44  -4.20c
iter:  14 09:14:32  -114.736237c -7.00  -4.29c
iter:  15 09:15:08  -114.736106c -7.16  -4.38c
iter:  16 09:15:44  -114.736069c -7.51c -4.67c

Converged after 16 iterations.

Dipole moment: (-1.630716, -10.827782, 0.042759) |e|*Ang

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

Kinetic:       -195.717958
Potential:      +26.012686
External:        +0.000000
XC:             +59.065546
Entropy (-ST):   -2.170054
Local:           -3.011316
--------------------------
Free energy:   -115.821096
Extrapolated:  -114.736069

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49698    1.46218
  0   299     -0.42414    1.13504
  0   300     -0.40449    1.03758
  0   301     -0.39072    0.96876

  1   298     -0.43204    1.17357
  1   299     -0.41352    1.08260
  1   300     -0.39462    0.98828
  1   301     -0.36046    0.81947


Fermi level: -0.39697

No gap

Forces in eV/Ang:
  0 Au   -0.00240    0.00058    0.00647
  1 Pd   -0.00212   -0.00222    0.00700
  2 Pd   -0.00057   -0.00367   -0.00049
  3 Pd    0.00130    0.00538    0.00189
  4 Pd   -0.00137    0.00297    0.00133
  5 Pd    0.00563   -0.00243    0.00039
  6 Pd    0.00003    0.00109    0.02027
  7 Pd   -0.00201    0.00730    0.00561
  8 Pd    0.00181   -0.00686   -0.00184
  9 Pd    0.00762   -0.00081   -0.00095
 10 Pd   -0.00422    0.00325   -0.01068
 11 Pd    0.00116    0.00308   -0.01335
 12 Pd    0.00090   -0.00531   -0.00375
 13 Pd    0.00100   -0.00230   -0.00245
 14 Pd    0.00005   -0.00127    0.00247
 15 Pd    0.00558    0.00014   -0.00056
 16 Au    0.00155   -0.00620   -0.00233
 17 Pd   -0.00657   -0.00638    0.00096
 18 Pd    0.00003    0.00716    0.00456
 19 Pd   -0.00148    0.00081    0.01066
 20 Pd    0.00274   -0.00765   -0.02413
 21 Pd    0.00436   -0.00301   -0.00404
 22 Pd   -0.00529    0.00318   -0.00217
 23 Pd   -0.00101    0.00253    0.00145
 24 Au    0.00234   -0.00698   -0.00380
 25 Pd   -0.00162   -0.00537   -0.00017
 26 Au   -0.00108   -0.00285   -0.00974
 27 Pd   -0.00141    0.00463    0.00595
 28 Pd    0.00118    0.00237    0.01851
 29 Pd   -0.00784    0.00080   -0.00244
 30 Pd   -0.00011    0.00547    0.00168
 31 Au   -0.00068    0.00262   -0.00848
 32 Au    0.00616    0.00145    0.01690
 33 Pd    0.00207    0.00121    0.00263
 34 Pd   -0.00108    0.00962    0.00109
 35 Au   -0.01050    0.00393    0.00238
 36 Au    0.00150    0.00391   -0.00080
 37 Pd    0.00716   -0.00728    0.00453
 38 Pd    0.00107   -0.00277    0.00565
 39 Pd    0.00173    0.00060    0.01685

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.878    17.878   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.998    86.998   1.7% ||
Hamiltonian:                                12.403     0.059   0.0% |
 Atomic:                                     2.282     1.380   0.0% |
  XC Correction:                             0.902     0.902   0.0% |
 Calculate atomic Hamiltonians:              6.477     6.477   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.537     3.537   0.1% |
LCAO initialization:                        62.389     0.316   0.0% |
 LCAO eigensolver:                           5.174     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.223     0.223   0.0% |
  Potential matrix:                          4.855     4.855   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              55.802    55.802   1.1% |
 Set positions (LCAO WFS):                   1.097     0.215   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.614     0.614   0.0% |
  ST tci:                                    0.207     0.207   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.431     0.431   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                4984.462   160.869   3.1% ||
 Davidson:                                4174.686   841.849  16.2% |-----|
  Apply H:                                 390.646   378.690   7.3% |--|
   HMM T:                                   11.956    11.956   0.2% |
  Subspace diag:                           721.574     0.031   0.0% |
   calc_h_matrix:                          528.113   130.653   2.5% ||
    Apply H:                               397.460   385.251   7.4% |--|
     HMM T:                                 12.209    12.209   0.2% |
   diagonalize:                             10.580    10.580   0.2% |
   rotate_psi:                             182.851   182.851   3.5% ||
  calc. matrices:                         1564.537   776.395  14.9% |-----|
   Apply H:                                788.142   763.993  14.7% |-----|
    HMM T:                                  24.149    24.149   0.5% |
  diagonalize:                             301.036   301.036   5.8% |-|
  rotate_psi:                              355.044   355.044   6.8% |--|
 Density:                                  393.640     0.005   0.0% |
  Atomic density matrices:                   1.019     1.019   0.0% |
  Mix:                                     166.411   166.411   3.2% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          226.119   226.114   4.4% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              237.386     1.139   0.0% |
  Atomic:                                   38.704    21.371   0.4% |
   XC Correction:                           17.333    17.333   0.3% |
  Calculate atomic Hamiltonians:           127.552   127.552   2.5% ||
  Communicate:                               0.030     0.030   0.0% |
  Poisson:                                   0.874     0.874   0.0% |
  XC 3D grid:                               69.087    69.087   1.3% ||
 Orthonormalize:                            17.882     0.003   0.0% |
  calc_s_matrix:                             3.235     3.235   0.1% |
  inverse-cholesky:                          0.189     0.189   0.0% |
  projections:                               9.682     9.682   0.2% |
  rotate_psi_s:                              4.774     4.774   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.340    32.340   0.6% |
-------------------------------------------------------------------
Total:                                              5196.944 100.0%

Memory usage: 1012.35 MiB
Date: Mon Mar 27 09:15:58 2023
