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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 10:26:21 2023
Arch:   x86_64
Pid:    4823
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.93 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:28:50  -154.853248
iter:   2 10:29:33  -151.496769  -1.21  -1.19
iter:   3 10:30:18  -151.154649  -1.54  -1.24
iter:   4 10:31:02  -141.975987  -1.46  -1.24
iter:   5 10:31:45  -131.862986  -0.87  -1.29
iter:   6 10:32:28  -126.913368  -1.17  -1.52
iter:   7 10:33:11  -122.621817  -1.94  -1.74
iter:   8 10:33:53  -119.895478  -1.92  -1.82
iter:   9 10:34:36  -119.712229  -2.26  -1.97
iter:  10 10:35:19  -119.242957  -2.39  -2.04
iter:  11 10:36:03  -119.074989  -3.26  -2.18
iter:  12 10:36:45  -118.893373  -3.64  -2.16
iter:  13 10:37:27  -118.715379  -2.94  -2.21
iter:  14 10:38:10  -118.561313  -2.68  -2.35
iter:  15 10:38:53  -118.535268c -3.57  -2.57
iter:  16 10:39:35  -118.504898c -3.79  -2.68
iter:  17 10:40:20  -118.534994c -3.82  -2.88
iter:  18 10:41:04  -118.498030c -4.30  -2.83
iter:  19 10:41:47  -118.502330c -4.66  -3.15
iter:  20 10:42:28  -118.498172c -5.06  -3.16
iter:  21 10:43:11  -118.496887c -5.05  -3.34
iter:  22 10:43:54  -118.495885c -5.70  -3.52
iter:  23 10:44:37  -118.495525c -6.12  -3.66
iter:  24 10:45:20  -118.496339c -5.88  -3.73
iter:  25 10:46:04  -118.495083c -6.03  -3.72
iter:  26 10:46:46  -118.495514c -6.40  -3.79
iter:  27 10:47:29  -118.495539c -6.41  -3.94
iter:  28 10:48:12  -118.495761c -6.43  -4.06c
iter:  29 10:48:54  -118.495606c -6.98  -4.16c
iter:  30 10:49:37  -118.495475c -6.89  -4.31c
iter:  31 10:50:22  -118.495599c -7.75c -4.58c

Converged after 31 iterations.

Dipole moment: (-3.896300, 0.156644, 0.014261) |e|*Ang

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

Kinetic:       -197.571282
Potential:      +20.079836
External:        +0.000000
XC:             +63.177906
Entropy (-ST):   -2.308646
Local:           -3.027737
--------------------------
Free energy:   -119.649922
Extrapolated:  -118.495599

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37145    1.41506
  0   307     -0.35372    1.33911
  0   308     -0.31781    1.17181
  0   309     -0.28308    0.99989

  1   306     -0.30701    1.11897
  1   307     -0.27717    0.97035
  1   308     -0.27153    0.94218
  1   309     -0.24554    0.81436


Fermi level: -0.28310

No gap

Forces in eV/Ang:
  0 Pd   -0.00557    0.00242    0.23670
  1 Pd    0.09451   -0.09351    0.18520
  2 Pd    0.01048   -0.15780    0.08081
  3 Pd    0.00224   -0.00130   -0.06124
  4 Pd    0.00604    0.11359   -0.17832
  5 Pd   -0.01040    0.01263   -0.02302
  6 Pd    0.11799   -0.17170   -0.25124
  7 Pd   -0.16470    0.26162    0.02691
  8 Pd    0.13403    0.11323   -0.01297
  9 Pd    0.02943   -0.14261    0.00603
 10 Au   -0.01448   -0.00125   -0.29473
 11 Pd    0.09229    0.09047    0.19930
 12 Pd    0.00654    0.16726    0.02852
 13 Pd    0.16449    0.00315    0.01372
 14 Pd    0.00202   -0.13163   -0.16788
 15 Pd   -0.00819   -0.01219   -0.28072
 16 Au    0.18527    0.22382   -0.28904
 17 Pd    0.17096   -0.26130   -0.19028
 18 Au   -0.07339   -0.17065    0.63725
 19 Pd    0.02480    0.12191    0.26419
 20 Au    0.11130    0.00918   -0.45913
 21 Pd    0.00570    0.00258    0.23905
 22 Pd   -0.09387   -0.08849    0.17967
 23 Pd   -0.00900   -0.00771   -0.04663
 24 Pd   -0.00432   -0.00267   -0.07855
 25 Pd    0.00776    0.12940   -0.22743
 26 Pd   -0.00175    0.00567   -0.07290
 27 Pd   -0.12747    0.11431   -0.24938
 28 Pd    0.14514    0.25748   -0.30810
 29 Au   -0.19282    0.18325    0.51324
 30 Au   -0.01049   -0.02504    0.33224
 31 Pd    0.00997   -0.00213    0.24584
 32 Pd   -0.09157    0.08788    0.18930
 33 Pd   -0.00643    0.01232   -0.09788
 34 Pd   -0.15684   -0.00006    0.06572
 35 Pd    0.02096   -0.11649   -0.17478
 36 Pd   -0.00454   -0.01071   -0.35475
 37 Au   -0.19085   -0.19089   -0.29398
 38 Pd   -0.11186   -0.26060   -0.21061
 39 Pd   -0.03380   -0.09644    0.18013
 40 Au   -0.01794    0.03234    0.66927

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987653    0.000242   10.023670    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003109    1.996097   10.018520    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989257    1.989667   12.013529    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993881   -0.000130   11.999324    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988813    0.011359   13.993064    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992617    2.006711   14.008593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000008    1.988278   15.991218    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977188    0.026162   16.019034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001612    0.011323   18.020493    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996601    1.991186   18.022394    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986761    4.010771    9.970527    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002886    6.025390   10.019930    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988864    6.033069   12.008299    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010106    4.011210   12.006820    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988412    3.997732   13.994107    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992838    6.015124   13.982823    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.006736    6.038724   15.987439    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010753    3.984766   15.997315    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.980871    3.993830   18.085515    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996138    6.028534   18.048210    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004787    4.011814   19.981325    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999675    0.000258   10.023905    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.973374    1.996599   10.017967    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998205    2.004677   12.000785    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982330   -0.000267   11.997593    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999881    0.012940   13.988153    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982587    2.006015   14.003606    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986358    2.016879   15.991405    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997276    0.025748   15.985532    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.979823    0.018325   18.073115    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981713    2.002944   18.055014    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000102    4.010682   10.024584    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973605    6.025131   10.018930    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998462    6.017575   11.995660    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967078    4.010890   12.012019    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001201    3.999246   13.993417    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982308    6.015272   13.975420    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.980019    5.997254   15.986945    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971576    3.984835   15.995282    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995725    4.001252   18.039804    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980968    6.019576   18.088718    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:51:27  -135.593103  -1.36
iter:   2 10:52:10  -200.574728  -0.83  -1.62
iter:   3 10:52:53  -126.712885  -1.56  -1.29
iter:   4 10:53:36  -119.287771  -1.98  -1.85
iter:   5 10:54:19  -118.896762  -2.72  -2.30
iter:   6 10:55:03  -118.847221  -3.26  -2.48
iter:   7 10:55:47  -118.873337c -3.35  -2.53
iter:   8 10:56:31  -118.766017c -3.49  -2.53
iter:   9 10:57:11  -118.713726c -3.88  -2.70
iter:  10 10:57:52  -118.710107c -4.55  -2.98
iter:  11 10:58:33  -118.703177c -4.43  -3.06
iter:  12 10:59:13  -118.709830c -4.84  -3.26
iter:  13 10:59:54  -118.703313c -4.90  -3.23
iter:  14 11:00:35  -118.703229c -5.34  -3.45
iter:  15 11:01:15  -118.703509c -5.33  -3.36
iter:  16 11:01:55  -118.701898c -5.30  -3.59
iter:  17 11:02:35  -118.702261c -5.56  -3.77
iter:  18 11:03:15  -118.701363c -6.00  -3.78
iter:  19 11:03:57  -118.702284c -5.99  -3.89
iter:  20 11:04:39  -118.702073c -6.22  -3.90
iter:  21 11:05:19  -118.701533c -6.48  -4.11c
iter:  22 11:05:58  -118.701633c -7.01  -4.23c
iter:  23 11:06:35  -118.701524c -7.12  -4.42c
iter:  24 11:07:16  -118.701718c -7.22  -4.43c
iter:  25 11:07:56  -118.701481c -7.06  -4.52c
iter:  26 11:08:37  -118.701633c -7.40  -4.58c
iter:  27 11:09:19  -118.701693c -7.84c -4.74c

Converged after 27 iterations.

Dipole moment: (-4.745091, -4.701368, 0.011077) |e|*Ang

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

Kinetic:       -205.614733
Potential:      +27.126593
External:        +0.000000
XC:             +63.985762
Entropy (-ST):   -2.306656
Local:           -3.045987
--------------------------
Free energy:   -119.855021
Extrapolated:  -118.701693

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37248    1.41139
  0   307     -0.35908    1.35422
  0   308     -0.31309    1.13943
  0   309     -0.28575    1.00362

  1   306     -0.30744    1.11161
  1   307     -0.27422    0.94604
  1   308     -0.25232    0.83791
  1   309     -0.23604    0.75985


Fermi level: -0.28503

No gap

Forces in eV/Ang:
  0 Pd   -0.00166    0.01295    0.11067
  1 Pd    0.02507   -0.02795    0.11051
  2 Pd    0.01017    0.05120   -0.04200
  3 Pd    0.02499    0.02685    0.01865
  4 Pd    0.02509    0.03572   -0.16346
  5 Pd    0.00865   -0.02249   -0.14729
  6 Pd   -0.01839    0.09163    0.00017
  7 Pd    0.11400    0.03388   -0.00888
  8 Pd    0.00197    0.03414   -0.01271
  9 Pd   -0.01287   -0.07446   -0.02104
 10 Au   -0.01170   -0.01026   -0.06053
 11 Pd    0.02313    0.02660    0.11367
 12 Pd    0.00998   -0.04842   -0.04887
 13 Pd   -0.04500   -0.02383   -0.05778
 14 Pd    0.00385   -0.02060   -0.09943
 15 Pd    0.00915    0.02156   -0.16223
 16 Au   -0.05162   -0.15075    0.07686
 17 Pd   -0.10974   -0.04459    0.01944
 18 Au   -0.18989   -0.00768    0.03941
 19 Pd   -0.00690    0.10681   -0.01633
 20 Au    0.15130   -0.01318   -0.10178
 21 Pd    0.00086    0.01211    0.10514
 22 Pd   -0.02482   -0.02193    0.11496
 23 Pd   -0.01072   -0.02534    0.01391
 24 Pd   -0.02317    0.03002   -0.00227
 25 Pd   -0.02156    0.01704   -0.08488
 26 Pd   -0.01105   -0.00108   -0.13565
 27 Pd    0.02840   -0.07671   -0.01144
 28 Pd   -0.11890   -0.03338    0.03000
 29 Au    0.00385    0.00191    0.11680
 30 Au   -0.03213   -0.05830    0.11395
 31 Pd    0.01036   -0.01096    0.11620
 32 Pd   -0.02318    0.02158    0.11297
 33 Pd   -0.01170    0.02978    0.00538
 34 Pd    0.05214   -0.03067   -0.04590
 35 Pd    0.01191   -0.04323   -0.16227
 36 Pd   -0.01000    0.00012   -0.09091
 37 Au    0.06202    0.11927    0.06490
 38 Pd    0.09648    0.03193    0.08346
 39 Pd    0.10431   -0.02071   -0.02146
 40 Au   -0.03385    0.06200    0.10159

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987374    0.001733   10.040026    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007498    1.991401   10.033995    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990572    1.992760   12.010178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996717    0.002855   12.000388    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991724    0.017261   13.971774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993412    2.004404   13.991713    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999924    1.995665   15.987032    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.987198    0.034335   16.018490    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004076    0.017041   18.018853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995652    1.980461   18.020139    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985208    4.009601    9.958815    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.007021    6.029883   10.035994    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990091    6.030447   12.003304    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007820    4.008593   12.000579    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988877    3.993222   13.980163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993726    6.017335   13.959956    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.004057    6.025589   15.991208    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.001324    3.975399   15.996307    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.958377    3.990113   18.100595    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995780    6.042536   18.050802    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.023594    4.010492   19.962242    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999867    0.001658   10.039680    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969024    1.992661   10.033849    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996854    2.001710   12.001562    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979663    0.003051   11.996024    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997596    0.017014   13.974841    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981321    2.005989   13.987194    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987405    2.010201   15.985950    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986390    0.026320   15.983735    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.977027    0.021606   18.094785    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.977939    1.995996   18.073336    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001429    4.009419   10.041711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969476    6.029019   10.034750    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997044    6.021116   11.994624    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970292    4.007454   12.007979    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.002885    3.992455   13.972319    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981112    6.015107   13.959302    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.983771    6.007415   15.989292    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980508    3.984049   16.001103    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.006842    3.997318   18.040415    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.976877    6.027060   18.111296    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:10:19  -124.682240  -1.99
iter:   2 11:11:01  -158.141197  -1.26  -1.84
iter:   3 11:11:41  -122.211388  -1.94  -1.46
iter:   4 11:12:21  -118.916560  -2.39  -2.03
iter:   5 11:13:03  -118.796304  -3.15  -2.57
iter:   6 11:13:45  -118.785732c -3.94  -2.78
iter:   7 11:14:26  -118.761763c -4.02  -2.85
iter:   8 11:15:03  -118.770225c -4.15  -3.04
iter:   9 11:15:56  -118.749615c -4.56  -2.95
iter:  10 11:16:56  -118.749651c -5.33  -3.28
iter:  11 11:17:50  -118.746552c -5.02  -3.32
iter:  12 11:18:47  -118.747105c -5.36  -3.46
iter:  13 11:19:43  -118.746223c -5.56  -3.66
iter:  14 11:20:39  -118.746721c -5.62  -3.69
iter:  15 11:21:35  -118.746079c -6.17  -3.91
iter:  16 11:22:31  -118.746309c -6.02  -3.80
iter:  17 11:23:26  -118.746319c -6.19  -4.06c
iter:  18 11:24:22  -118.745740c -6.40  -4.10c
iter:  19 11:25:17  -118.746227c -6.64  -4.21c
iter:  20 11:26:13  -118.745963c -6.99  -4.26c
iter:  21 11:27:09  -118.746006c -7.50c -4.52c

Converged after 21 iterations.

Dipole moment: (-4.850979, -6.390682, 0.004751) |e|*Ang

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

Kinetic:       -205.009722
Potential:      +26.531485
External:        +0.000000
XC:             +63.926382
Entropy (-ST):   -2.302316
Local:           -3.042994
--------------------------
Free energy:   -119.897164
Extrapolated:  -118.746006

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37322    1.40632
  0   307     -0.36662    1.37838
  0   308     -0.30985    1.11383
  0   309     -0.29117    1.02094

  1   306     -0.30629    1.09621
  1   307     -0.27387    0.93450
  1   308     -0.24587    0.79728
  1   309     -0.23693    0.75483


Fermi level: -0.28698

No gap

Forces in eV/Ang:
  0 Pd    0.00131    0.00975    0.03949
  1 Pd    0.00284   -0.00558    0.02705
  2 Pd    0.00151    0.06621   -0.06767
  3 Pd   -0.00316    0.01164    0.00542
  4 Pd   -0.00655   -0.04190    0.04566
  5 Pd   -0.00004    0.00622   -0.03793
  6 Pd   -0.05810    0.00668   -0.00019
  7 Pd    0.00447   -0.05381   -0.06663
  8 Pd   -0.02916    0.00287   -0.06023
  9 Pd   -0.02968    0.01547   -0.01573
 10 Au   -0.00578   -0.00620   -0.03900
 11 Pd    0.00057    0.00655    0.03889
 12 Pd   -0.00863   -0.06122   -0.04299
 13 Pd   -0.06110   -0.00964   -0.05613
 14 Pd   -0.00139    0.02490   -0.02619
 15 Pd    0.00009   -0.00878    0.04417
 16 Au   -0.02034   -0.00353    0.00240
 17 Pd   -0.00398    0.04560    0.01789
 18 Au   -0.05025    0.01120    0.03446
 19 Pd   -0.02367    0.01764   -0.06525
 20 Au    0.09441   -0.01245   -0.07886
 21 Pd   -0.00210    0.00887    0.01338
 22 Pd   -0.00370   -0.00140    0.03221
 23 Pd   -0.00037   -0.00003    0.00708
 24 Pd    0.00498    0.00362    0.02551
 25 Pd    0.00189   -0.02836    0.00094
 26 Pd    0.00707   -0.00007   -0.01121
 27 Pd    0.05333    0.00049    0.00464
 28 Pd   -0.00641   -0.04048    0.02030
 29 Au    0.02462   -0.01200    0.07111
 30 Au   -0.02926   -0.07090    0.03936
 31 Pd    0.00809   -0.00803    0.04053
 32 Pd   -0.00196    0.00194    0.04671
 33 Pd    0.00990   -0.00460    0.03106
 34 Pd    0.06550   -0.00247   -0.05307
 35 Pd   -0.00061    0.03802    0.03941
 36 Pd    0.00688   -0.00272    0.03072
 37 Au    0.01527   -0.01251    0.00150
 38 Pd   -0.00484    0.03217    0.02413
 39 Pd    0.07611    0.00554   -0.10376
 40 Au   -0.02344    0.07192    0.02514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987442    0.003291   10.049789    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009306    1.989190   10.041813    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991118    2.000897   12.001475    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997027    0.004987   12.001044    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991656    0.014068   13.971433    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993555    2.004658   13.982921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.993333    1.997532   15.984930    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.989460    0.030871   16.010362    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001691    0.019253   18.011069    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.991935    1.979147   18.017705    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984067    4.008558    9.949986    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008482    6.032150   10.045456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989365    6.023072   11.996985    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000528    4.006801   11.992297    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988829    3.994604   13.972893    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993917    6.016748   13.958617    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.001721    6.022937   15.991181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999289    3.977578   15.997433    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.946515    3.989853   18.111141    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992917    6.048584   18.044609    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.040103    4.008695   19.946080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999681    0.003086   10.046136    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967124    1.991164   10.042370    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996444    2.000958   12.002413    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979607    0.004281   11.998417    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997307    0.015096   13.970773    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.981869    2.005999   13.981556    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.993608    2.009134   15.984137    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983597    0.022625   15.984462    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.978529    0.021717   18.110858    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.973422    1.985581   18.083964    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002777    4.008128   10.051827    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967851    6.030567   10.045063    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997880    6.021463   11.997738    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978375    4.006323   12.000822    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.003307    3.994948   13.971277    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981641    6.014690   13.957640    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985724    6.007534   15.988792    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981600    3.986668   16.004551    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.018648    3.996632   18.028697    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.972959    6.037760   18.122655    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:28:33  -119.724137  -2.69
iter:   2 11:29:30  -130.842904  -1.98  -2.23
iter:   3 11:30:25  -119.250254  -2.53  -1.72
iter:   4 11:31:21  -118.780496  -3.16  -2.40
iter:   5 11:32:19  -118.773516  -3.89  -3.05
iter:   6 11:33:16  -118.767144c -4.76  -3.15
iter:   7 11:34:14  -118.763440c -4.86  -3.30
iter:   8 11:35:07  -118.762976c -5.07  -3.50
iter:   9 11:36:01  -118.761581c -5.59  -3.62
iter:  10 11:36:56  -118.762962c -5.84  -3.76
iter:  11 11:37:45  -118.761351c -5.89  -3.76
iter:  12 11:38:39  -118.761642c -5.94  -3.88
iter:  13 11:39:38  -118.761737c -6.49  -4.04c
iter:  14 11:40:38  -118.761598c -6.61  -4.19c
iter:  15 11:41:39  -118.761804c -6.52  -4.27c
iter:  16 11:42:39  -118.761451c -6.95  -4.32c
iter:  17 11:43:39  -118.761608c -7.43c -4.43c

Converged after 17 iterations.

Dipole moment: (-4.699279, -6.221999, 0.001109) |e|*Ang

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

Kinetic:       -204.792504
Potential:      +26.373715
External:        +0.000000
XC:             +63.827523
Entropy (-ST):   -2.299828
Local:           -3.020427
--------------------------
Free energy:   -119.911522
Extrapolated:  -118.761608

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37515    1.40997
  0   307     -0.36888    1.38357
  0   308     -0.30964    1.10761
  0   309     -0.29391    1.02936

  1   306     -0.30576    1.08839
  1   307     -0.27327    0.92629
  1   308     -0.24681    0.79673
  1   309     -0.23955    0.76223


Fermi level: -0.28803

No gap

Forces in eV/Ang:
  0 Pd   -0.00188    0.00052    0.00520
  1 Pd    0.00202    0.00073   -0.02161
  2 Pd   -0.00551   -0.00084    0.00277
  3 Pd   -0.02465   -0.01401    0.02685
  4 Pd   -0.00951   -0.00983    0.00987
  5 Pd   -0.00940    0.02091    0.02551
  6 Pd   -0.02023    0.00736   -0.00190
  7 Pd    0.00926    0.00489   -0.02113
  8 Pd   -0.00861   -0.00187   -0.03914
  9 Pd   -0.00919    0.00435   -0.05038
 10 Au   -0.00032    0.00144   -0.06010
 11 Pd    0.00139    0.00172   -0.00008
 12 Pd    0.00254   -0.00520    0.00714
 13 Pd   -0.00379    0.01320    0.00171
 14 Pd   -0.00148    0.01142    0.02027
 15 Pd   -0.01188   -0.02273    0.01733
 16 Au   -0.02674   -0.00816    0.00605
 17 Pd   -0.01039    0.00134    0.00895
 18 Au   -0.02500    0.01185    0.01205
 19 Pd   -0.01192   -0.00881   -0.04184
 20 Au    0.07497    0.00041   -0.05671
 21 Pd    0.00206   -0.00206   -0.00467
 22 Pd   -0.00266   -0.00355   -0.01258
 23 Pd    0.00893    0.02347    0.02855
 24 Pd    0.02325   -0.00469    0.03316
 25 Pd    0.00951   -0.00971    0.01642
 26 Pd    0.01146    0.00876    0.00922
 27 Pd    0.00400   -0.01406    0.00415
 28 Pd   -0.00557   -0.01248    0.00540
 29 Au   -0.03191   -0.00685    0.02241
 30 Au   -0.00152   -0.03148    0.01519
 31 Pd    0.00325    0.00033    0.00540
 32 Pd   -0.00195    0.00452    0.00155
 33 Pd    0.00064   -0.02197    0.03201
 34 Pd    0.00316    0.00583    0.00690
 35 Pd   -0.00067    0.01036    0.01129
 36 Pd    0.01341   -0.01271    0.01501
 37 Au    0.01050    0.00667    0.00797
 38 Pd    0.01338    0.00290    0.00547
 39 Pd    0.03911    0.00600   -0.06356
 40 Au    0.00091    0.04093    0.01222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987155    0.004117   10.056274    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010870    1.987848   10.043441    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990662    2.003979   11.998330    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993802    0.004038   12.005279    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990532    0.012157   13.970344    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992291    2.007620   13.981576    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987986    1.999848   15.983076    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992483    0.031459   16.004125    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999945    0.020559   18.002141    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989104    1.977998   18.009123    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.983407    4.008250    9.936155    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009792    6.033852   10.050967    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989596    6.019451   11.995156    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997178    4.007801   11.988769    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988643    3.996176   13.971456    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992317    6.013380   13.957947    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.996866    6.019689   15.992052    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996254    3.977296   15.998820    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.935907    3.990889   18.119353    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990064    6.051187   18.036699    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.059530    4.007947   19.928974    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999941    0.003473   10.049846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.965434    1.989546   10.045632    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997454    2.003819   12.006964    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982737    0.004394   12.003954    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998377    0.013523   13.969975    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983636    2.007300   13.978991    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996499    2.006128   15.983161    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980798    0.019785   15.984931    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.973847    0.021333   18.123209    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.971074    1.976219   18.092583    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003919    4.007552   10.058567    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966397    6.032341   10.051099    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998141    6.018733   12.003408    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982040    4.006401   11.998786    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.003569    3.996577   13.970155    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983693    6.012624   13.957091    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.988140    6.009338   15.989614    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984749    3.987659   16.006979    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.030010    3.996723   18.015159    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.971156    6.048688   18.132010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:45:07  -118.843499  -3.02
iter:   2 11:46:05  -118.825472  -3.38  -2.75
iter:   3 11:47:01  -118.776832c -4.13  -2.88
iter:   4 11:47:59  -118.786363c -4.55  -3.14
iter:   5 11:48:56  -118.771016c -4.93  -3.15
iter:   6 11:49:53  -118.770822c -5.08  -3.51
iter:   7 11:50:51  -118.770666c -5.48  -3.66
iter:   8 11:51:49  -118.770281c -5.69  -3.76
iter:   9 11:52:47  -118.770138c -6.00  -3.90
iter:  10 11:53:46  -118.770048c -6.14  -4.01c
iter:  11 11:54:45  -118.769650c -6.34  -4.12c
iter:  12 11:55:42  -118.770335c -6.68  -4.09c
iter:  13 11:56:41  -118.770082c -6.88  -4.20c
iter:  14 11:57:39  -118.770176c -6.87  -4.41c
iter:  15 11:58:37  -118.770139c -7.07  -4.59c
iter:  16 11:59:36  -118.770084c -7.40  -4.71c
iter:  17 12:00:34  -118.770097c -7.76c -4.80c

Converged after 17 iterations.

Dipole moment: (-4.529023, -6.015565, -0.000169) |e|*Ang

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

Kinetic:       -204.544177
Potential:      +26.180490
External:        +0.000000
XC:             +63.764416
Entropy (-ST):   -2.297542
Local:           -3.022054
--------------------------
Free energy:   -119.918868
Extrapolated:  -118.770097

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37758    1.41225
  0   307     -0.37129    1.38583
  0   308     -0.31069    1.10352
  0   309     -0.29660    1.03341

  1   306     -0.30675    1.08399
  1   307     -0.27413    0.92123
  1   308     -0.24991    0.80262
  1   309     -0.24349    0.77196


Fermi level: -0.28992

No gap

Forces in eV/Ang:
  0 Pd   -0.00230   -0.00468   -0.01280
  1 Pd    0.00090    0.00311   -0.01880
  2 Pd    0.00331    0.00716    0.01250
  3 Pd    0.00226    0.00025    0.02428
  4 Pd   -0.00168   -0.00011    0.02934
  5 Pd   -0.00867    0.01308    0.03171
  6 Pd   -0.01178   -0.00082   -0.00119
  7 Pd   -0.00917   -0.00211   -0.01683
  8 Pd    0.00867   -0.00066   -0.02523
  9 Pd   -0.00750    0.01295   -0.04875
 10 Au    0.00089    0.00406   -0.03484
 11 Pd    0.00012   -0.00192   -0.01628
 12 Pd   -0.00087   -0.00835    0.00556
 13 Pd   -0.00779   -0.00069    0.00741
 14 Pd   -0.00205   -0.00274    0.02414
 15 Pd   -0.00845   -0.01348    0.03896
 16 Au   -0.00525    0.00712    0.00098
 17 Pd   -0.00076    0.00385    0.00045
 18 Au    0.00671    0.00313    0.00639
 19 Pd   -0.00787   -0.01558   -0.03822
 20 Au    0.04279    0.00103   -0.03599
 21 Pd    0.00166   -0.00511    0.01489
 22 Pd    0.00110   -0.00137   -0.01958
 23 Pd   -0.00311   -0.00181    0.02035
 24 Pd   -0.00045   -0.00558    0.01742
 25 Pd    0.00366   -0.00097    0.01548
 26 Pd    0.00473    0.00844    0.02944
 27 Pd    0.00693   -0.00604   -0.00315
 28 Pd   -0.00636    0.00744   -0.00173
 29 Au   -0.04430   -0.00232   -0.00757
 30 Au    0.00490   -0.00676   -0.00751
 31 Pd    0.00090    0.00445   -0.01220
 32 Pd    0.00153    0.00209   -0.01209
 33 Pd    0.00166    0.00078    0.01693
 34 Pd    0.00864    0.00448    0.00834
 35 Pd    0.00160    0.00052    0.03732
 36 Pd    0.00366   -0.01131    0.02108
 37 Au    0.00110    0.00446   -0.00409
 38 Pd   -0.00131   -0.01377   -0.00191
 39 Pd    0.02913    0.00231   -0.04576
 40 Au    0.00388    0.01653    0.00190

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986572    0.004105   10.060142    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012419    1.987065   10.043075    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991148    2.008731   11.997048    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992543    0.004056   12.012371    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989750    0.010788   13.973659    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990082    2.011575   13.983982    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981564    2.002066   15.981463    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993856    0.031142   15.996116    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000108    0.021806   17.991067    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985421    1.978875   17.994800    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.982912    4.008558    9.919958    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010981    6.035059   10.053615    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989541    6.014307   11.993726    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992334    4.007810   11.986298    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988187    3.996675   13.973060    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989961    6.009057   13.963095    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.992298    6.017473   15.993342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993164    3.977827   16.000052    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.927578    3.991970   18.127225    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986477    6.051674   18.024101    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.082336    4.007313   19.909206    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000369    0.003100   10.056484    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964157    1.987953   10.046229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997349    2.004872   12.013531    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984316    0.003880   12.010692    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999453    0.012251   13.971012    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.985526    2.009571   13.980847    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000622    2.002516   15.981669    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976660    0.018603   15.985258    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.963427    0.020713   18.132474    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.969627    1.967443   18.098809    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005040    4.007725   10.062788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965391    6.034160   10.054933    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998630    6.017544   12.010308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987399    4.006841   11.997623    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.004165    3.997688   13.974781    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985562    6.009318   13.959608    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.990547    6.012144   15.989803    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987283    3.986441   16.009249    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044539    3.996932   17.997008    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.969927    6.060210   18.140353    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:02:01  -119.263689  -2.79
iter:   2 12:02:58  -125.121928  -2.22  -2.33
iter:   3 12:03:56  -118.821824  -2.71  -1.84
iter:   4 12:04:55  -118.808827  -3.53  -2.96
iter:   5 12:05:52  -118.781152c -4.50  -2.86
iter:   6 12:06:50  -118.776844c -4.85  -3.27
iter:   7 12:07:47  -118.776020c -5.11  -3.42
iter:   8 12:08:45  -118.776057c -5.25  -3.48
iter:   9 12:09:43  -118.775685c -5.85  -3.72
iter:  10 12:10:40  -118.775856c -5.66  -3.78
iter:  11 12:11:37  -118.775724c -6.08  -3.99
iter:  12 12:12:34  -118.775229c -6.37  -4.09c
iter:  13 12:13:31  -118.775960c -6.60  -4.14c
iter:  14 12:14:28  -118.775715c -6.75  -4.12c
iter:  15 12:15:26  -118.775597c -6.80  -4.35c
iter:  16 12:16:21  -118.775460c -6.95  -4.48c
iter:  17 12:17:17  -118.775464c -7.47c -4.45c

Converged after 17 iterations.

Dipole moment: (-4.363100, -5.812770, -0.001120) |e|*Ang

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

Kinetic:       -203.859895
Potential:      +25.583210
External:        +0.000000
XC:             +63.665294
Entropy (-ST):   -2.295315
Local:           -3.016416
--------------------------
Free energy:   -119.923122
Extrapolated:  -118.775464

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.37883    1.41010
  0   307     -0.37375    1.38875
  0   308     -0.31249    1.10367
  0   309     -0.29841    1.03359

  1   306     -0.30803    1.08156
  1   307     -0.27516    0.91754
  1   308     -0.25465    0.81692
  1   309     -0.24852    0.78744


Fermi level: -0.29169

No gap

Forces in eV/Ang:
  0 Pd    0.00249   -0.00395   -0.01475
  1 Pd   -0.00037    0.00049   -0.00893
  2 Pd    0.00122   -0.01728    0.01346
  3 Pd   -0.00056   -0.00058    0.00310
  4 Pd   -0.00240    0.00837    0.01217
  5 Pd   -0.00036    0.00176    0.03006
  6 Pd    0.01032   -0.00911    0.01084
  7 Pd   -0.01974    0.00486    0.00369
  8 Pd    0.02279    0.00099    0.00920
  9 Pd    0.00180    0.02006   -0.01934
 10 Au    0.00112    0.00130   -0.00066
 11 Pd    0.00070   -0.00118   -0.01930
 12 Pd    0.00567    0.01648    0.01316
 13 Pd    0.01801   -0.00032    0.01778
 14 Pd   -0.00199   -0.00633    0.02252
 15 Pd   -0.00203   -0.00236    0.01396
 16 Au   -0.00504    0.01053    0.00159
 17 Pd    0.01167   -0.00044    0.00057
 18 Au    0.02247   -0.00202    0.00065
 19 Pd    0.00102   -0.02733   -0.00321
 20 Au    0.01638    0.00119   -0.01848
 21 Pd   -0.00159   -0.00348    0.01567
 22 Pd    0.00260    0.00070   -0.01168
 23 Pd   -0.00225    0.00380   -0.00321
 24 Pd    0.00183    0.00224   -0.00534
 25 Pd   -0.00302    0.00824    0.01018
 26 Pd   -0.00288   -0.00053    0.01635
 27 Pd   -0.01265    0.00274    0.00122
 28 Pd    0.00655    0.01516    0.00145
 29 Au   -0.03073    0.00720   -0.02809
 30 Au    0.00694    0.00379   -0.01517
 31 Pd   -0.00114    0.00406   -0.01602
 32 Pd    0.00166   -0.00130   -0.02228
 33 Pd   -0.00748   -0.00442   -0.00442
 34 Pd   -0.01858   -0.00421    0.00972
 35 Pd   -0.00138   -0.01011    0.01726
 36 Pd   -0.00081   -0.00206    0.01053
 37 Au   -0.00099    0.00100   -0.00619
 38 Pd    0.00133   -0.00939   -0.00960
 39 Pd   -0.01044   -0.00173    0.00913
 40 Au    0.00655   -0.00343   -0.00702

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.587    19.587   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.946   105.946   1.6% ||
Hamiltonian:                                14.647     0.098   0.0% |
 Atomic:                                     2.525     1.611   0.0% |
  XC Correction:                             0.915     0.915   0.0% |
 Calculate atomic Hamiltonians:              7.755     7.755   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.212     4.212   0.1% |
LCAO initialization:                        95.614     0.584   0.0% |
 LCAO eigensolver:                          10.536     0.003   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.451     0.451   0.0% |
  Potential matrix:                          9.915     9.915   0.1% |
  Sum over cells:                            0.074     0.074   0.0% |
 LCAO to grid:                              82.501    82.501   1.2% |
 Set positions (LCAO WFS):                   1.992     0.453   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.158     1.158   0.0% |
  ST tci:                                    0.309     0.309   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.720     0.720   0.0% |
Redistribute:                                0.049     0.049   0.0% |
SCF-cycle:                                6400.720   274.214   4.1% |-|
 Davidson:                                5357.304  1075.764  16.1% |-----|
  Apply H:                                 554.416   541.397   8.1% |--|
   HMM T:                                   13.019    13.019   0.2% |
  Subspace diag:                           925.250     0.042   0.0% |
   calc_h_matrix:                          689.189   137.251   2.1% ||
    Apply H:                               551.938   537.757   8.1% |--|
     HMM T:                                 14.180    14.180   0.2% |
   diagonalize:                             20.825    20.825   0.3% |
   rotate_psi:                             215.194   215.194   3.2% ||
  calc. matrices:                         1931.334   852.272  12.8% |----|
   Apply H:                               1079.062  1053.900  15.8% |-----|
    HMM T:                                  25.162    25.162   0.4% |
  diagonalize:                             479.169   479.169   7.2% |--|
  rotate_psi:                              391.372   391.372   5.9% |-|
 Density:                                  475.424     0.009   0.0% |
  Atomic density matrices:                   1.595     1.595   0.0% |
  Mix:                                     198.031   198.031   3.0% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          275.679   275.673   4.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              273.627     1.917   0.0% |
  Atomic:                                   38.738    20.516   0.3% |
   XC Correction:                           18.221    18.221   0.3% |
  Calculate atomic Hamiltonians:           155.724   155.724   2.3% ||
  Communicate:                               0.113     0.113   0.0% |
  Poisson:                                   1.133     1.133   0.0% |
  XC 3D grid:                               76.002    76.002   1.1% |
 Orthonormalize:                            20.152     0.003   0.0% |
  calc_s_matrix:                             2.993     2.993   0.0% |
  inverse-cholesky:                          0.363     0.363   0.0% |
  projections:                              12.052    12.052   0.2% |
  rotate_psi_s:                              4.740     4.740   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.703    38.703   0.6% |
-------------------------------------------------------------------
Total:                                              6675.987 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:17:37 2023
