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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 11:15:23 2023
Arch:   x86_64
Pid:    68795
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: -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: 181.74 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdAu      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     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 Au     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 Au     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 Pd     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 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     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 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     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 Au     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 11:17:28  -153.250809
iter:   2 11:18:10  -145.986580  -1.27  -1.20
iter:   3 11:18:51  -153.728124  -1.53  -1.25
iter:   4 11:19:33  -142.524165  -1.40  -1.22
iter:   5 11:20:16  -134.125280  -0.70  -1.29
iter:   6 11:20:59  -127.605753  -1.24  -1.56
iter:   7 11:21:41  -121.204608  -1.87  -1.77
iter:   8 11:22:23  -119.151224  -2.09  -1.83
iter:   9 11:23:06  -118.555463  -2.01  -1.93
iter:  10 11:23:49  -119.692352  -2.70  -2.10
iter:  11 11:24:32  -118.305163  -2.94  -2.02
iter:  12 11:25:15  -118.121908  -3.42  -2.16
iter:  13 11:25:58  -117.995558  -2.94  -2.22
iter:  14 11:26:41  -117.911080c -3.14  -2.36
iter:  15 11:27:22  -117.865007c -3.45  -2.47
iter:  16 11:28:03  -117.789759c -3.26  -2.54
iter:  17 11:28:46  -117.778652c -4.21  -2.89
iter:  18 11:29:30  -117.816537c -4.22  -2.97
iter:  19 11:30:13  -117.766081c -4.32  -2.79
iter:  20 11:30:55  -117.764539c -4.65  -3.26
iter:  21 11:31:37  -117.764951c -5.13  -3.41
iter:  22 11:32:21  -117.764600c -5.64  -3.49
iter:  23 11:33:04  -117.764125c -5.48  -3.57
iter:  24 11:33:47  -117.764933c -5.59  -3.76
iter:  25 11:34:29  -117.764187c -6.09  -3.76
iter:  26 11:35:12  -117.764154c -6.62  -3.93
iter:  27 11:35:55  -117.764001c -6.25  -4.05c
iter:  28 11:36:36  -117.764050c -6.80  -4.17c
iter:  29 11:37:18  -117.764034c -6.98  -4.22c
iter:  30 11:38:01  -117.764117c -7.24  -4.26c
iter:  31 11:38:44  -117.764035c -7.36  -4.40c
iter:  32 11:39:26  -117.764162c -7.23  -4.25c
iter:  33 11:40:08  -117.764106c -7.55c -4.54c

Converged after 33 iterations.

Dipole moment: (-2.479354, 0.101163, 0.197014) |e|*Ang

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

Kinetic:       -192.386770
Potential:      +17.871866
External:        +0.000000
XC:             +60.952831
Entropy (-ST):   -2.302986
Local:           -3.050541
--------------------------
Free energy:   -118.915599
Extrapolated:  -117.764106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29281    1.33170
  0   307     -0.27691    1.25920
  0   308     -0.26631    1.20909
  0   309     -0.21050    0.93327

  1   306     -0.25025    1.13116
  1   307     -0.22604    1.01087
  1   308     -0.21256    0.94352
  1   309     -0.19930    0.87778


Fermi level: -0.22387

No gap

Forces in eV/Ang:
  0 Au    0.00084   -0.00349   -0.33047
  1 Pd   -0.00065    0.17647    0.16125
  2 Pd    0.00023    0.29349   -0.03860
  3 Pd    0.12383    0.00261    0.07057
  4 Au   -0.00541   -0.00628   -0.00489
  5 Pd   -0.00509   -0.11572   -0.12206
  6 Pd   -0.14360    0.13410    0.04178
  7 Pd    0.17259    0.12684    0.15548
  8 Au    0.13340    0.11952    0.35939
  9 Pd    0.08025   -0.02748    0.22630
 10 Pd   -0.00283    0.00802    0.22063
 11 Pd   -0.00526   -0.17500    0.16476
 12 Pd    0.00128   -0.29455   -0.07045
 13 Pd   -0.11639   -0.00570   -0.26766
 14 Pd   -0.10023    0.00438   -0.19481
 15 Pd   -0.12808    0.11106   -0.28650
 16 Pd   -0.00800   -0.14030   -0.06967
 17 Au   -0.34093   -0.17584    0.19747
 18 Pd   -0.00060   -0.06278    0.27411
 19 Pd   -0.03993    0.01079    0.36865
 20 Pd   -0.00761    0.00259   -1.11501
 21 Au   -0.00096    0.00296   -0.30790
 22 Pd    0.00299    0.17470    0.14760
 23 Pd    0.00573    0.05702   -0.05995
 24 Pd   -0.12801    0.00313    0.07924
 25 Pd   -0.00330    0.12295   -0.13446
 26 Pd    0.00393    0.00132   -0.00282
 27 Pd    0.15418   -0.26234    0.17096
 28 Pd   -0.14802    0.26783   -0.07675
 29 Pd   -0.11404    0.20285   -0.03369
 30 Pd   -0.10469    0.12210   -0.20916
 31 Pd   -0.00300    0.00017    0.23370
 32 Pd    0.00680   -0.17736    0.15778
 33 Pd    0.00676   -0.04301   -0.08906
 34 Pd    0.11492   -0.00690   -0.18704
 35 Au    0.15062   -0.16867   -0.37591
 36 Pd    0.14450    0.00133   -0.14886
 37 Au   -0.01424    0.35593    0.08838
 38 Pd    0.24767   -0.31492    0.15588
 39 Pd    0.02508   -0.19730    0.40547
 40 Au    0.05712   -0.12583    0.49795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988294   -0.000349    9.966953    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993593    2.023094   10.016125    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988233    2.034797   12.001587    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006041    0.000261   12.012505    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.987669   -0.000628   14.010406    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993149    1.993876   13.998690    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973849    2.018858   16.020521    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010916    0.012684   16.031891    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.001549    0.011952   18.057730    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001682    2.002699   18.044421    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987926    4.011697   10.022063    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993131    5.998843   10.016476    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988338    5.986888   11.998402    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982018    4.010325   11.978681    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978187    4.011334   13.991414    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980849    6.027449   13.982245    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987410    6.002313   16.009376    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.959564    3.993311   16.036090    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988150    4.004618   18.049201    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989664    6.017422   18.058655    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992896    4.011154   19.915737    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999009    0.000296    9.969210    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983061    2.022918   10.014760    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999678    2.011150   11.999453    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969960    0.000313   12.013371    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998774    0.012295   13.997449    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983155    2.005580   14.010613    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014523    1.979214   16.033439    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967960    0.026783   16.008667    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987701    0.020285   18.018422    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972293    2.017657   18.000874    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998804    4.010912   10.023370    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983442    5.998607   10.015778    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999781    6.012042   11.996542    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994254    4.010206   11.986744    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.014167    3.994028   13.973304    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997212    6.016476   13.996009    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.997681    6.051936   16.025181    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007529    3.979404   16.031931    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.001613    3.991165   18.062338    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.988474    6.003760   18.071585    ( 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 11:41:17  -123.552388  -1.49
iter:   2 11:42:04  -152.347449  -1.30  -1.88
iter:   3 11:42:51  -121.665471  -1.86  -1.48
iter:   4 11:43:39  -118.645920  -2.29  -2.01
iter:   5 11:44:26  -118.275897  -2.91  -2.32
iter:   6 11:45:12  -118.291198  -3.25  -2.46
iter:   7 11:45:56  -118.082039c -3.43  -2.44
iter:   8 11:46:41  -118.037179c -3.83  -2.69
iter:   9 11:47:22  -118.031744c -3.83  -2.89
iter:  10 11:48:01  -118.027253c -4.26  -2.98
iter:  11 11:48:41  -118.023823c -4.81  -3.10
iter:  12 11:49:17  -118.022296c -4.74  -3.19
iter:  13 11:50:02  -118.041797c -4.82  -3.30
iter:  14 11:50:42  -118.023161c -4.77  -3.02
iter:  15 11:51:28  -118.022253c -5.28  -3.42
iter:  16 11:52:16  -118.022143c -5.56  -3.62
iter:  17 11:53:04  -118.021603c -5.39  -3.69
iter:  18 11:53:51  -118.021448c -5.75  -3.90
iter:  19 11:54:37  -118.021303c -6.30  -4.01c
iter:  20 11:55:22  -118.021626c -6.58  -4.11c
iter:  21 11:56:07  -118.021270c -6.48  -3.94
iter:  22 11:56:56  -118.021292c -6.67  -4.28c
iter:  23 11:57:45  -118.021300c -7.08  -4.39c
iter:  24 11:58:31  -118.021318c -7.30  -4.43c
iter:  25 11:59:13  -118.021346c -7.20  -4.52c
iter:  26 12:00:01  -118.021343c -7.35  -4.62c
iter:  27 12:00:49  -118.021416c -7.52c -4.63c

Converged after 27 iterations.

Dipole moment: (-2.079248, -3.731426, 0.189358) |e|*Ang

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

Kinetic:       -197.835172
Potential:      +22.465429
External:        +0.000000
XC:             +61.574156
Entropy (-ST):   -2.301046
Local:           -3.075306
--------------------------
Free energy:   -119.171939
Extrapolated:  -118.021416

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30474    1.35133
  0   307     -0.28765    1.27431
  0   308     -0.27032    1.19243
  0   309     -0.22027    0.94470

  1   306     -0.25712    1.12817
  1   307     -0.22848    0.98568
  1   308     -0.21337    0.91035
  1   309     -0.19710    0.83045


Fermi level: -0.23134

No gap

Forces in eV/Ang:
  0 Au   -0.00127    0.00468   -0.07280
  1 Pd   -0.00305    0.03313    0.06379
  2 Pd   -0.01065   -0.06603   -0.02359
  3 Pd   -0.01644    0.01881   -0.12037
  4 Au    0.00628    0.03369   -0.00622
  5 Pd   -0.00344    0.03185   -0.00259
  6 Pd    0.00752   -0.09443    0.02245
  7 Pd   -0.10130    0.06442    0.07912
  8 Au   -0.00063    0.03036    0.12084
  9 Pd    0.03399   -0.15159    0.06831
 10 Pd   -0.01402   -0.00128   -0.03548
 11 Pd   -0.00413   -0.03256    0.06257
 12 Pd   -0.01050    0.06263   -0.07923
 13 Pd    0.01502   -0.01400   -0.00033
 14 Pd    0.01054   -0.01901   -0.06142
 15 Pd    0.04861   -0.08476   -0.02201
 16 Pd   -0.06379    0.06386    0.08026
 17 Au    0.16582    0.01623   -0.03689
 18 Pd   -0.15977   -0.02708    0.15689
 19 Pd   -0.00248    0.12605    0.06321
 20 Pd   -0.02070   -0.00866   -0.49796
 21 Au    0.00041    0.00846   -0.18660
 22 Pd    0.00493    0.04213    0.05987
 23 Pd    0.00949   -0.06374   -0.11041
 24 Pd    0.01669    0.01841   -0.07940
 25 Pd   -0.00371    0.01419   -0.09119
 26 Pd    0.03768   -0.00039   -0.07775
 27 Pd   -0.06241    0.11835   -0.02671
 28 Pd    0.10368   -0.05202    0.06771
 29 Pd   -0.01075    0.07846    0.12531
 30 Pd   -0.02366    0.02419    0.00531
 31 Pd    0.01011   -0.00442    0.07728
 32 Pd    0.00562   -0.04447    0.06658
 33 Pd    0.01234    0.04147   -0.03992
 34 Pd    0.01018   -0.01376   -0.04035
 35 Au   -0.06864    0.06632    0.15811
 36 Pd   -0.02211   -0.04045    0.01779
 37 Au    0.01828   -0.20739   -0.00174
 38 Pd   -0.07651    0.07255    0.07735
 39 Pd    0.14474   -0.03120   -0.00280
 40 Au    0.02605   -0.01200    0.18494

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988166    0.000114    9.951423    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993228    2.030727   10.026953    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987013    2.033560   11.998038    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006832    0.002481   12.000189    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988274    0.003110   14.009585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992643    1.995033   13.995748    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971604    2.010901   16.024007    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003004    0.022841   16.044358    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.004367    0.018032   18.079412    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007329    1.984669   18.057179    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986252    4.011724   10.022761    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992542    5.991307   10.027241    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987158    5.987711   11.987764    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981224    4.008592   11.972847    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977228    4.009242   13.980131    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983666    6.020107   13.973508    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.979900    6.006618   16.017098    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.971251    3.991369   16.036124    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.969761    4.000143   18.073182    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.988513    6.032152   18.073910    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990351    4.010214   19.834316    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999035    0.001333    9.941080    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983692    2.031547   10.024843    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000894    2.005054   11.985456    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969108    0.002499   12.005956    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998276    0.016591   13.984049    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.987573    2.005564   14.001610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010685    1.987144   16.034071    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976679    0.026601   16.014793    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983994    0.033702   18.032104    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967304    2.023084   17.996955    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999903    4.010407   10.037319    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984235    5.989651   10.026853    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.001346    6.015881   11.990022    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997914    4.008474   11.978053    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.009534    3.998003   13.983347    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997798    6.011853   13.994831    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999476    6.035793   16.026895    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.004094    3.980927   16.044204    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.018803    3.983304   18.070798    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.992707    5.999655   18.103641    ( 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  -119.393688  -2.04
iter:   2 12:02:48  -119.318909  -2.18  -2.15
iter:   3 12:03:35  -118.950233  -2.82  -2.25
iter:   4 12:04:21  -118.131079  -3.40  -2.23
iter:   5 12:05:08  -118.107896  -4.02  -2.83
iter:   6 12:05:56  -118.094978c -3.96  -2.94
iter:   7 12:06:43  -118.090784c -4.44  -3.07
iter:   8 12:07:31  -118.088804c -4.58  -3.21
iter:   9 12:08:18  -118.087725c -4.91  -3.33
iter:  10 12:09:04  -118.092720c -5.27  -3.44
iter:  11 12:09:51  -118.087265c -5.13  -3.26
iter:  12 12:10:37  -118.087473c -5.44  -3.67
iter:  13 12:11:24  -118.087475c -5.69  -3.76
iter:  14 12:12:11  -118.087187c -5.96  -3.90
iter:  15 12:12:57  -118.087118c -5.95  -4.06c
iter:  16 12:13:44  -118.087315c -6.25  -4.05c
iter:  17 12:14:31  -118.086904c -6.31  -3.79
iter:  18 12:15:19  -118.086887c -6.94  -4.27c
iter:  19 12:16:06  -118.086867c -6.72  -4.36c
iter:  20 12:16:52  -118.086899c -7.32  -4.58c
iter:  21 12:17:29  -118.086904c -7.65c -4.66c

Converged after 21 iterations.

Dipole moment: (-1.847607, -5.712054, 0.177192) |e|*Ang

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

Kinetic:       -199.551969
Potential:      +23.806170
External:        +0.000000
XC:             +61.863504
Entropy (-ST):   -2.292542
Local:           -3.058338
--------------------------
Free energy:   -119.233176
Extrapolated:  -118.086904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31421    1.35889
  0   307     -0.29590    1.27668
  0   308     -0.27684    1.18657
  0   309     -0.22787    0.94398

  1   306     -0.26504    1.12905
  1   307     -0.23384    0.97377
  1   308     -0.21652    0.88766
  1   309     -0.19774    0.79617


Fermi level: -0.23909

No gap

Forces in eV/Ang:
  0 Au   -0.00623    0.00903   -0.03708
  1 Pd   -0.01412   -0.00208   -0.00731
  2 Pd    0.00984   -0.09522   -0.01762
  3 Pd   -0.03109   -0.00229   -0.07636
  4 Au    0.03387   -0.04817   -0.03179
  5 Pd    0.00178    0.00947   -0.01258
  6 Pd    0.03277    0.02518    0.03250
  7 Pd    0.00188   -0.04726   -0.00336
  8 Au   -0.06767    0.00304    0.09443
  9 Pd   -0.00221   -0.11364   -0.05410
 10 Pd    0.00203   -0.01046   -0.07773
 11 Pd    0.00596    0.00623    0.00052
 12 Pd   -0.00367    0.10416    0.00577
 13 Pd    0.03177   -0.01524    0.07669
 14 Pd    0.01705    0.00431    0.05247
 15 Pd   -0.01037    0.01603    0.03000
 16 Pd    0.00152    0.00157    0.07482
 17 Au   -0.06660    0.02849    0.11276
 18 Pd   -0.13986   -0.03497   -0.07692
 19 Pd    0.01596    0.15252   -0.11506
 20 Pd   -0.00110   -0.01856   -0.05737
 21 Au    0.00726   -0.01075   -0.12044
 22 Pd    0.01310   -0.01014   -0.01628
 23 Pd    0.00340   -0.01735    0.00741
 24 Pd    0.02985   -0.01237   -0.07864
 25 Pd   -0.00692   -0.02954    0.05244
 26 Pd   -0.02163    0.02532   -0.01520
 27 Pd   -0.00672   -0.00814   -0.05975
 28 Pd   -0.02698   -0.09008    0.07170
 29 Pd    0.05675   -0.02112    0.01953
 30 Pd    0.00448   -0.04490    0.03862
 31 Pd    0.00400    0.00487    0.00488
 32 Pd   -0.00620    0.01248   -0.00059
 33 Pd    0.01572    0.04378    0.00385
 34 Pd   -0.04825   -0.00185    0.09419
 35 Au    0.02131   -0.01739   -0.02191
 36 Pd   -0.00811    0.00157    0.01003
 37 Au    0.02455    0.05426    0.08710
 38 Pd    0.01842    0.06360    0.00464
 39 Pd    0.14813    0.01377   -0.07440
 40 Au   -0.02114    0.07010    0.08642

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987421    0.001269    9.940964    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991505    2.033616   10.030166    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987759    2.023614   11.994767    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004075    0.002917   11.987998    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.992294   -0.001250   14.005689    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992667    1.995964   13.992875    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974017    2.011899   16.028967    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001530    0.021147   16.048501    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.998111    0.020776   18.098427    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.009171    1.966041   18.055942    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985954    4.010576   10.015086    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993016    5.988927   10.031341    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986382    5.998543   11.984831    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984089    4.006296   11.978613    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978436    4.009107   13.981774    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982796    6.020151   13.972978    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977721    6.007514   16.027699    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.965785    3.993248   16.049839    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948154    3.994505   18.073019    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989802    6.054117   18.067122    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.989406    4.007822   19.797786    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999865    0.000441    9.917336    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985392    2.033817   10.026744    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001681    2.001445   11.981719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971686    0.001777   11.995056    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997320    0.015089   13.985299    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986491    2.008448   13.997088    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.009408    1.987520   16.028206    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975652    0.017454   16.024514    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988815    0.036322   18.038404    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965818    2.020177   17.999232    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000684    4.010807   10.043199    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983803    5.987534   10.030892    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003649    6.021864   11.988059    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994050    4.007698   11.985281    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.011188    3.996513   13.982310    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997686    6.010612   13.994960    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.002764    6.038543   16.037730    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.006212    3.987267   16.049201    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041090    3.981585   18.066705    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.991854    6.005823   18.125550    ( 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 12:18:34  -118.522481  -2.46
iter:   2 12:19:24  -121.542651  -2.50  -2.41
iter:   3 12:20:16  -118.436885  -2.75  -2.01
iter:   4 12:21:03  -118.144489  -3.54  -2.48
iter:   5 12:21:49  -118.132413c -4.07  -2.98
iter:   6 12:22:37  -118.132880c -4.37  -3.05
iter:   7 12:23:25  -118.118116c -4.58  -3.11
iter:   8 12:24:12  -118.117474c -5.00  -3.43
iter:   9 12:24:57  -118.117512c -5.36  -3.54
iter:  10 12:25:42  -118.117462c -5.39  -3.65
iter:  11 12:26:28  -118.117566c -5.73  -3.67
iter:  12 12:27:16  -118.117015c -6.05  -3.76
iter:  13 12:28:01  -118.117096c -6.40  -3.99
iter:  14 12:28:45  -118.116965c -6.23  -4.00
iter:  15 12:29:31  -118.116879c -6.33  -4.22c
iter:  16 12:30:19  -118.116862c -6.87  -4.41c
iter:  17 12:31:07  -118.116810c -7.18  -4.46c
iter:  18 12:31:54  -118.116838c -7.26  -4.36c
iter:  19 12:32:40  -118.116814c -7.51c -4.56c

Converged after 19 iterations.

Dipole moment: (-1.543314, -5.179104, 0.169622) |e|*Ang

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

Kinetic:       -201.219332
Potential:      +25.160973
External:        +0.000000
XC:             +62.127861
Entropy (-ST):   -2.285277
Local:           -3.043677
--------------------------
Free energy:   -119.259453
Extrapolated:  -118.116814

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32201    1.36511
  0   307     -0.30287    1.27944
  0   308     -0.28468    1.19362
  0   309     -0.23456    0.94559

  1   306     -0.26919    1.11810
  1   307     -0.23874    0.96645
  1   308     -0.22123    0.87947
  1   309     -0.20153    0.78385


Fermi level: -0.24546

No gap

Forces in eV/Ang:
  0 Au   -0.00316    0.00046   -0.05172
  1 Pd    0.00153   -0.00080   -0.03339
  2 Pd   -0.00231   -0.01078   -0.00312
  3 Pd    0.02454   -0.00516   -0.03108
  4 Au   -0.01983   -0.00414    0.03449
  5 Pd   -0.00487    0.00045    0.01565
  6 Pd   -0.00958   -0.03503   -0.00997
  7 Pd   -0.01401   -0.02696   -0.03966
  8 Au   -0.06557    0.00916    0.05711
  9 Pd    0.00702   -0.03241   -0.06268
 10 Pd   -0.00105    0.00136   -0.00364
 11 Pd    0.00570   -0.00183   -0.01716
 12 Pd    0.00114   -0.00352    0.00295
 13 Pd   -0.02099    0.01035    0.04185
 14 Pd    0.01871    0.00925    0.03154
 15 Pd    0.01599   -0.00175    0.04859
 16 Pd   -0.00211    0.02323    0.03904
 17 Au   -0.00504    0.02651    0.08639
 18 Pd   -0.05689   -0.01418   -0.05985
 19 Pd    0.00648    0.05450   -0.06838
 20 Pd    0.00961   -0.00101    0.00127
 21 Au    0.00223   -0.00032   -0.05740
 22 Pd    0.00159   -0.00223   -0.03189
 23 Pd   -0.00163   -0.04641    0.00818
 24 Pd   -0.01047    0.00016   -0.02505
 25 Pd    0.00395   -0.02774    0.02966
 26 Pd    0.01834   -0.04066    0.03520
 27 Pd    0.01158   -0.01035   -0.03040
 28 Pd    0.02021   -0.00950    0.00305
 29 Pd    0.05626   -0.00406    0.02298
 30 Pd   -0.00226   -0.06269    0.02583
 31 Pd    0.00297    0.00460   -0.01230
 32 Pd   -0.00173    0.00023   -0.02609
 33 Pd   -0.00613    0.04024    0.01545
 34 Pd    0.02802    0.00651    0.03499
 35 Au   -0.02320    0.02528    0.03511
 36 Pd   -0.00397    0.02517    0.01559
 37 Au    0.00366    0.00684    0.01428
 38 Pd    0.00156    0.02433   -0.04361
 39 Pd    0.03692    0.00834   -0.06718
 40 Au   -0.01385    0.06452    0.06984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.986637    0.001837    9.926338    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991022    2.035977   10.028058    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987547    2.018652   11.992492    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007125    0.002583   11.977181    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.990903   -0.003125   14.009305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991861    1.996263   13.993487    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972882    2.006295   16.029907    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998257    0.017945   16.045990    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986375    0.024268   18.118026    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011841    1.951584   18.048044    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985465    4.010360   10.012159    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993982    5.986380   10.032045    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986111    6.001623   11.982658    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981638    4.006750   11.985862    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.981395    4.010212   13.985353    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984934    6.019257   13.978402    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975607    6.011593   16.038543    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.963535    3.997353   16.068773    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.928836    3.989458   18.067467    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991051    6.072783   18.056846    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990167    4.006628   19.771089    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000528    0.000182    9.895180    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986379    2.035840   10.024230    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001903    1.992369   11.979639    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970689    0.001798   11.986284    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997480    0.011109   13.988320    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.989414    2.003389   13.999563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.010562    1.986452   16.021788    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.979053    0.013065   16.029331    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998513    0.038860   18.045957    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964032    2.010476   18.003064    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001569    4.011600   10.045890    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983486    5.985221   10.030238    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003821    6.030679   11.988630    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997532    4.008155   11.991894    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.008088    3.999869   13.987598    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997454    6.013388   13.996883    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.004785    6.039499   16.044531    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007434    3.992873   16.046398    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.057545    3.980747   18.056905    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.990076    6.017223   18.149819    ( 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 12:33:47  -118.786522  -2.55
iter:   2 12:34:35  -129.070235  -2.03  -2.28
iter:   3 12:35:24  -118.696876  -2.53  -1.75
iter:   4 12:36:09  -118.155250  -3.12  -2.42
iter:   5 12:36:53  -118.144589  -4.06  -3.09
iter:   6 12:37:38  -118.136964c -4.30  -3.17
iter:   7 12:38:25  -118.136067c -4.90  -3.34
iter:   8 12:39:12  -118.135737c -4.99  -3.38
iter:   9 12:40:01  -118.135061c -5.54  -3.53
iter:  10 12:40:47  -118.134751c -5.60  -3.56
iter:  11 12:41:31  -118.134595c -5.67  -3.74
iter:  12 12:42:17  -118.134602c -5.90  -3.88
iter:  13 12:43:01  -118.134546c -6.24  -3.92
iter:  14 12:43:48  -118.134346c -6.25  -4.02c
iter:  15 12:44:37  -118.134626c -6.72  -4.26c
iter:  16 12:45:23  -118.134256c -6.45  -3.99
iter:  17 12:46:07  -118.134227c -7.08  -4.36c
iter:  18 12:46:50  -118.134226c -7.44c -4.41c

Converged after 18 iterations.

Dipole moment: (-1.215096, -4.827495, 0.165427) |e|*Ang

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

Kinetic:       -202.818329
Potential:      +26.446218
External:        +0.000000
XC:             +62.411419
Entropy (-ST):   -2.278082
Local:           -3.034492
--------------------------
Free energy:   -119.273267
Extrapolated:  -118.134226

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32778    1.36535
  0   307     -0.30934    1.28291
  0   308     -0.29289    1.20564
  0   309     -0.24100    0.94916

  1   306     -0.27358    1.11157
  1   307     -0.24430    0.96564
  1   308     -0.22702    0.87981
  1   309     -0.20563    0.77614


Fermi level: -0.25117

No gap

Forces in eV/Ang:
  0 Au    0.00157   -0.00666   -0.02630
  1 Pd    0.00358    0.00579   -0.02953
  2 Pd    0.00264    0.00050    0.00353
  3 Pd   -0.00898   -0.00729    0.02165
  4 Au    0.00553   -0.01507   -0.01986
  5 Pd   -0.00077   -0.00234    0.02508
  6 Pd   -0.00552   -0.00827    0.00154
  7 Pd    0.00166   -0.00210   -0.01465
  8 Au   -0.01535    0.01185    0.01663
  9 Pd   -0.00075    0.01274   -0.03870
 10 Pd    0.00399    0.00229    0.01453
 11 Pd    0.00216   -0.00409   -0.02572
 12 Pd    0.00994    0.00033    0.01256
 13 Pd    0.00036    0.00321   -0.00159
 14 Pd    0.01280    0.00792    0.04025
 15 Pd   -0.01218    0.01379    0.02985
 16 Pd   -0.01684    0.01387    0.01656
 17 Au   -0.00750   -0.00930    0.01725
 18 Pd    0.00268    0.00062   -0.02105
 19 Pd   -0.00561   -0.00497    0.00576
 20 Pd    0.00773    0.01292   -0.00396
 21 Au    0.00368   -0.00064   -0.01585
 22 Pd   -0.00349    0.00262   -0.02688
 23 Pd    0.00491    0.01352    0.02510
 24 Pd    0.00358   -0.00173    0.00042
 25 Pd    0.00486   -0.00711    0.01666
 26 Pd   -0.01230   -0.00577    0.01434
 27 Pd    0.01653   -0.02379   -0.00183
 28 Pd   -0.00465    0.00199    0.00132
 29 Pd    0.02693   -0.00308   -0.01067
 30 Pd   -0.00977   -0.02534   -0.00640
 31 Pd   -0.00045    0.00151    0.01003
 32 Pd   -0.00185    0.00090   -0.02800
 33 Pd   -0.00234   -0.01138    0.00404
 34 Pd   -0.00510   -0.00583    0.01690
 35 Au   -0.00383   -0.00677   -0.00316
 36 Pd    0.00143    0.01474    0.00510
 37 Au    0.02856    0.02181    0.00088
 38 Pd    0.00537   -0.00878   -0.02837
 39 Pd   -0.01783    0.00527   -0.02388
 40 Au   -0.01667    0.02416    0.01949

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.422    14.421   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.950    74.950   1.4% ||
Hamiltonian:                                 9.776     0.056   0.0% |
 Atomic:                                     1.593     0.777   0.0% |
  XC Correction:                             0.816     0.816   0.0% |
 Calculate atomic Hamiltonians:              5.543     5.543   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 2.543     2.543   0.0% |
LCAO initialization:                        70.153     0.388   0.0% |
 LCAO eigensolver:                           5.902     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.295     0.295   0.0% |
  Potential matrix:                          5.484     5.484   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              62.596    62.596   1.1% |
 Set positions (LCAO WFS):                   1.268     0.251   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.712     0.712   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.549     0.549   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                5305.223   170.064   3.1% ||
 Davidson:                                4488.934   887.426  16.1% |-----|
  Apply H:                                 432.340   422.548   7.7% |--|
   HMM T:                                    9.793     9.793   0.2% |
  Subspace diag:                           760.153     0.035   0.0% |
   calc_h_matrix:                          550.618   121.751   2.2% ||
    Apply H:                               428.867   418.897   7.6% |--|
     HMM T:                                  9.970     9.970   0.2% |
   diagonalize:                             18.732    18.732   0.3% |
   rotate_psi:                             190.767   190.767   3.5% ||
  calc. matrices:                         1614.928   756.762  13.8% |-----|
   Apply H:                                858.165   838.491  15.2% |-----|
    HMM T:                                  19.674    19.674   0.4% |
  diagonalize:                             399.456   399.456   7.3% |--|
  rotate_psi:                              394.631   394.631   7.2% |--|
 Density:                                  403.061     0.007   0.0% |
  Atomic density matrices:                   1.807     1.807   0.0% |
  Mix:                                     163.406   163.406   3.0% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          237.741   237.734   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              227.649     1.430   0.0% |
  Atomic:                                   34.341    15.577   0.3% |
   XC Correction:                           18.764    18.764   0.3% |
  Calculate atomic Hamiltonians:           128.624   128.624   2.3% ||
  Communicate:                               0.269     0.269   0.0% |
  Poisson:                                   0.967     0.967   0.0% |
  XC 3D grid:                               62.017    62.017   1.1% |
 Orthonormalize:                            15.515     0.003   0.0% |
  calc_s_matrix:                             2.437     2.437   0.0% |
  inverse-cholesky:                          0.241     0.241   0.0% |
  projections:                               8.509     8.509   0.2% |
  rotate_psi_s:                              4.324     4.324   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.336    28.336   0.5% |
-------------------------------------------------------------------
Total:                                              5503.436 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:47:06 2023
