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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 11:14:48 2023
Arch:   x86_64
Pid:    5373
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: 183.14 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        |  
 |    |Pd        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |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    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:36  -153.058124
iter:   2 11:18:31  -146.438768  -1.25  -1.20
iter:   3 11:19:26  -151.183452  -1.57  -1.25
iter:   4 11:20:20  -142.999663  -1.42  -1.23
iter:   5 11:21:15  -134.472879  -0.75  -1.29
iter:   6 11:22:09  -128.463751  -1.12  -1.52
iter:   7 11:23:03  -121.148819  -1.84  -1.77
iter:   8 11:23:55  -119.035888  -2.05  -1.84
iter:   9 11:24:49  -118.972241  -2.16  -1.93
iter:  10 11:25:43  -119.393966  -2.54  -2.03
iter:  11 11:26:37  -118.186485  -2.77  -2.03
iter:  12 11:27:33  -118.011445  -3.07  -2.18
iter:  13 11:28:29  -117.951736c -2.93  -2.22
iter:  14 11:29:26  -117.945530c -3.22  -2.32
iter:  15 11:30:20  -117.883233c -3.46  -2.32
iter:  16 11:31:17  -118.741069  -3.08  -2.46
iter:  17 11:32:13  -117.763012  -3.08  -2.20
iter:  18 11:33:10  -117.728720  -3.92  -2.66
iter:  19 11:34:08  -117.715271c -4.40  -2.92
iter:  20 11:35:02  -117.715044c -4.21  -3.11
iter:  21 11:35:57  -117.709339c -4.50  -3.20
iter:  22 11:36:54  -117.709012c -5.09  -3.40
iter:  23 11:37:45  -117.708634c -5.39  -3.51
iter:  24 11:38:39  -117.710113c -5.76  -3.56
iter:  25 11:39:39  -117.708243c -5.69  -3.47
iter:  26 11:40:39  -117.708070c -5.95  -3.82
iter:  27 11:41:39  -117.707914c -6.20  -4.01c
iter:  28 11:42:39  -117.707981c -6.66  -4.10c
iter:  29 11:43:39  -117.707823c -6.70  -4.17c
iter:  30 11:44:39  -117.707796c -7.01  -4.22c
iter:  31 11:45:38  -117.707863c -7.13  -4.16c
iter:  32 11:46:33  -117.707859c -7.42c -4.29c

Converged after 32 iterations.

Dipole moment: (-1.853633, 0.044530, 0.223501) |e|*Ang

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

Kinetic:       -185.990043
Potential:      +12.083937
External:        +0.000000
XC:             +60.424992
Entropy (-ST):   -2.288738
Local:           -3.082375
--------------------------
Free energy:   -118.852228
Extrapolated:  -117.707859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29132    1.42095
  0   307     -0.26739    1.31778
  0   308     -0.23692    1.17502
  0   309     -0.21240    1.05416

  1   306     -0.24522    1.21492
  1   307     -0.22003    1.09210
  1   308     -0.19067    0.94563
  1   309     -0.13344    0.67202


Fermi level: -0.20155

No gap

Forces in eV/Ang:
  0 Au    0.00706    0.00571   -0.30944
  1 Pd   -0.00402    0.05451    0.02758
  2 Pd   -0.12413    0.04990    0.05687
  3 Pd   -0.00370    0.00464    0.18058
  4 Pd   -0.12159    0.12758   -0.27181
  5 Pd   -0.11861   -0.02282   -0.13759
  6 Pd   -0.14354    0.10825    0.04075
  7 Au   -0.23121    0.17429   -0.18016
  8 Pd   -0.21795    0.24716    0.07082
  9 Pd   -0.22057    0.24086    0.36725
 10 Pd   -0.11718   -0.00714    0.11641
 11 Pd    0.00791   -0.05259    0.03169
 12 Pd   -0.12905   -0.04253    0.05544
 13 Au   -0.00143   -0.00450   -0.14004
 14 Pd   -0.09650   -0.13393   -0.00123
 15 Pd    0.13640    0.00195   -0.15968
 16 Au   -0.39948   -0.15815   -0.08482
 17 Pd   -0.00742   -0.15965   -0.08967
 18 Pd   -0.05528   -0.25283    0.20143
 19 Au    0.06800   -0.21254    0.95653
 20 Pd    0.00755   -0.04289   -1.03569
 21 Au   -0.00511   -0.00783   -0.30615
 22 Pd    0.00049    0.18452    0.15245
 23 Pd    0.12780    0.04270    0.05577
 24 Pd    0.00228    0.00124    0.18431
 25 Pd    0.12297   -0.13237   -0.27895
 26 Pd    0.13912   -0.00508   -0.11851
 27 Au    0.20085    0.37369   -0.09156
 28 Pd    0.15893    0.00247   -0.09128
 29 Au    0.32627   -0.03743    0.67228
 30 Pd    0.20075    0.06953   -0.06944
 31 Pd    0.11857    0.00996    0.11446
 32 Pd   -0.00696   -0.18505    0.15175
 33 Pd    0.12644   -0.05306    0.05428
 34 Pd    0.00658    0.00086   -0.02632
 35 Pd    0.08885    0.13484   -0.03502
 36 Pd   -0.13232    0.00492   -0.14095
 37 Pd    0.29043   -0.26447   -0.19920
 38 Pd    0.00547    0.00650    0.15389
 39 Pd    0.06039    0.01437    0.21094
 40 Pd   -0.05298   -0.08469   -0.06866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988916    0.000571    9.969056    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993254    2.010898   10.002758    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975797    2.010437   12.011134    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993286    0.000464   12.023505    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976050    0.012758   13.983713    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981796    2.003165   13.997135    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973855    2.016273   16.020417    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.970535    0.017429   15.998326    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966414    0.024716   18.028872    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971599    2.029533   18.058514    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976491    4.010181   10.011641    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994447    6.011083   10.003169    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975304    6.012089   12.010991    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993514    4.010445   11.991444    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978560    3.997502   14.010772    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.007297    6.016537   13.994926    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.948261    6.000527   16.007860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992915    3.994930   16.007375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.982682    3.985612   18.041932    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.000457    5.995089   18.117443    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994411    4.006606   19.923668    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.998593   -0.000783    9.969385    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982811    2.023899   10.015245    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011883    2.009718   12.011024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982989    0.000124   12.023878    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011401   -0.013237   13.982999    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996674    2.004939   13.999044    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.019189    2.042816   16.007186    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998655    0.000247   16.007214    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.031731   -0.003743   18.089018    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.002837    2.012400   18.014846    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.010961    4.011891   10.011446    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982066    5.997837   10.015175    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011748    6.011036   12.010876    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983419    4.010981   12.002815    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.007989    4.024378   14.007392    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969529    6.016834   13.996800    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.028147    5.989895   15.996422    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983309    4.011544   16.031731    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.005143    4.012332   18.042883    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.977464    6.007873   18.014924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:48:18  -122.114723  -1.49
iter:   2 11:49:17  -141.796210  -1.54  -1.96
iter:   3 11:50:15  -120.129145  -2.16  -1.55
iter:   4 11:51:14  -118.519729  -2.38  -2.07
iter:   5 11:52:12  -118.243963  -3.08  -2.34
iter:   6 11:53:11  -118.159481  -3.10  -2.42
iter:   7 11:54:10  -118.013754c -3.54  -2.52
iter:   8 11:55:09  -117.970020c -3.55  -2.70
iter:   9 11:56:08  -117.969747c -4.13  -2.98
iter:  10 11:57:07  -117.964193c -4.63  -3.05
iter:  11 11:58:07  -117.962525c -4.72  -3.13
iter:  12 11:59:05  -117.967921c -4.66  -3.23
iter:  13 12:00:05  -117.964304c -4.76  -3.17
iter:  14 12:01:04  -117.961712c -5.36  -3.33
iter:  15 12:02:02  -117.961016c -5.10  -3.61
iter:  16 12:03:00  -117.961258c -5.46  -3.82
iter:  17 12:03:59  -117.960977c -6.06  -3.88
iter:  18 12:04:58  -117.960882c -6.26  -3.93
iter:  19 12:05:56  -117.961788c -6.33  -3.97
iter:  20 12:06:55  -117.960844c -6.11  -3.73
iter:  21 12:07:53  -117.960817c -6.57  -4.12c
iter:  22 12:08:52  -117.960786c -6.94  -4.18c
iter:  23 12:09:50  -117.960849c -6.97  -4.26c
iter:  24 12:10:47  -117.960872c -6.66  -4.32c
iter:  25 12:11:45  -117.960820c -6.98  -4.44c
iter:  26 12:12:43  -117.960901c -7.07  -4.08c
iter:  27 12:13:41  -117.960861c -7.07  -4.49c
iter:  28 12:14:40  -117.960849c -7.28  -4.68c
iter:  29 12:15:40  -117.960834c -8.01c -4.83c

Converged after 29 iterations.

Dipole moment: (-0.165302, -1.702186, 0.212913) |e|*Ang

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

Kinetic:       -198.723017
Potential:      +23.530865
External:        +0.000000
XC:             +61.457220
Entropy (-ST):   -2.293832
Local:           -3.078986
--------------------------
Free energy:   -119.107750
Extrapolated:  -117.960834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29974    1.42384
  0   307     -0.27878    1.33420
  0   308     -0.24637    1.18338
  0   309     -0.21888    1.04802

  1   306     -0.24836    1.19298
  1   307     -0.22697    1.08826
  1   308     -0.20139    0.96063
  1   309     -0.14453    0.68717


Fermi level: -0.20927

No gap

Forces in eV/Ang:
  0 Au   -0.01496    0.00380   -0.11683
  1 Pd   -0.00127   -0.01264    0.04760
  2 Pd   -0.02132   -0.01327   -0.09290
  3 Pd   -0.00490    0.00445   -0.07137
  4 Pd   -0.02913   -0.02674   -0.06653
  5 Pd    0.02395    0.02016   -0.06628
  6 Pd   -0.03584    0.05283   -0.02630
  7 Au    0.11054   -0.10837    0.24842
  8 Pd   -0.03825    0.05217   -0.00118
  9 Pd   -0.01362   -0.15288   -0.00775
 10 Pd   -0.06751   -0.00435    0.03881
 11 Pd    0.00316    0.01404    0.05212
 12 Pd   -0.02522    0.01459    0.00480
 13 Au   -0.00621   -0.00659   -0.01943
 14 Pd   -0.02284   -0.01039   -0.02130
 15 Pd   -0.04064   -0.01520    0.03669
 16 Au    0.18199   -0.02304    0.07536
 17 Pd   -0.06522    0.09239    0.03513
 18 Pd   -0.16168   -0.06590    0.02633
 19 Au   -0.02090    0.39134    0.01703
 20 Pd    0.00618   -0.19997   -0.24461
 21 Au    0.01506   -0.00300   -0.11349
 22 Pd   -0.00049    0.04845    0.07972
 23 Pd    0.02744   -0.01379    0.00446
 24 Pd    0.00314    0.00440   -0.13807
 25 Pd    0.00906    0.04899    0.04641
 26 Pd    0.00289    0.03786   -0.02139
 27 Au   -0.02347   -0.15026    0.06277
 28 Pd   -0.08836    0.06453   -0.03691
 29 Au    0.02839    0.03479    0.12768
 30 Pd    0.05815    0.02194    0.02365
 31 Pd    0.06828    0.00423    0.03912
 32 Pd   -0.00171   -0.04889    0.07940
 33 Pd    0.02431    0.01216   -0.10047
 34 Pd    0.00688   -0.00414    0.05167
 35 Pd    0.02497   -0.00650   -0.10009
 36 Pd    0.00747   -0.03630   -0.09162
 37 Pd   -0.09892    0.07589    0.09574
 38 Pd    0.03273   -0.02650    0.06057
 39 Pd    0.17815   -0.02160    0.04719
 40 Pd   -0.02239   -0.04907    0.03774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.987485    0.001052    9.952100    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993059    2.010459   10.008104    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971629    2.009860   12.002457    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992723    0.000996   12.019010    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971117    0.012025   13.972542    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982384    2.004882   13.988119    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.967882    2.023438   16.018351    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.978266    0.009019   16.021084    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959012    0.034016   18.029874    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.966697    2.017589   18.063540    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.967671    4.009619   10.017490    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994898    6.011696   10.009046    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970657    6.012919   12.012365    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.992851    4.009694   11.987219    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974674    3.994307   14.008556    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005269    6.015001   13.996177    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.960690    5.995643   16.014285    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986072    4.001924   16.009575    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965133    3.974807   18.047843    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.999381    6.032070   18.134371    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995168    3.985306   19.882018    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000065   -0.001216    9.952827    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982768    2.031822   10.025883    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.016740    2.008973   12.012368    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983349    0.000597   12.012565    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014286   -0.010285   13.983360    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999178    2.008763   13.994958    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.019955    2.033250   16.012206    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992065    0.006941   16.001961    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.039834   -0.000749   18.112847    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.012018    2.015765   18.016183    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.019881    4.012486   10.017295    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981780    5.989860   10.025769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016261    6.011449   12.001377    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984233    4.010568   12.007726    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011973    4.025847   13.996516    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968201    6.013170   13.985117    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022554    5.993526   16.003134    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986770    4.008915   16.040417    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024471    4.010332   18.051095    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974314    6.001470   18.017726    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:17:08  -118.896488  -2.31
iter:   2 12:18:01  -126.657923  -2.03  -2.24
iter:   3 12:18:54  -118.627932  -2.51  -1.79
iter:   4 12:19:54  -118.046981  -3.09  -2.36
iter:   5 12:20:54  -118.032593  -3.81  -2.93
iter:   6 12:21:54  -118.022797c -4.15  -2.97
iter:   7 12:22:54  -118.021135c -4.73  -3.19
iter:   8 12:23:54  -118.016023c -4.67  -3.18
iter:   9 12:24:53  -118.016560c -5.06  -3.46
iter:  10 12:25:52  -118.015459c -5.50  -3.50
iter:  11 12:26:48  -118.015630c -5.43  -3.63
iter:  12 12:27:47  -118.015797c -5.70  -3.78
iter:  13 12:28:47  -118.015915c -6.10  -3.89
iter:  14 12:29:45  -118.015482c -6.02  -3.77
iter:  15 12:30:44  -118.015260c -6.27  -4.11c
iter:  16 12:31:44  -118.015351c -6.39  -4.23c
iter:  17 12:32:42  -118.015175c -6.96  -4.16c
iter:  18 12:33:42  -118.015173c -7.11  -4.35c
iter:  19 12:34:40  -118.015173c -7.27  -4.48c
iter:  20 12:35:39  -118.015130c -7.24  -4.52c
iter:  21 12:36:39  -118.015139c -7.85c -4.68c

Converged after 21 iterations.

Dipole moment: (0.342355, -2.326751, 0.203506) |e|*Ang

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

Kinetic:       -200.025536
Potential:      +24.521277
External:        +0.000000
XC:             +61.701056
Entropy (-ST):   -2.289593
Local:           -3.067140
--------------------------
Free energy:   -119.159936
Extrapolated:  -118.015139

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30457    1.42058
  0   307     -0.28518    1.33765
  0   308     -0.25413    1.19367
  0   309     -0.22217    1.03634

  1   306     -0.25144    1.18073
  1   307     -0.23210    1.08582
  1   308     -0.20568    0.95396
  1   309     -0.15167    0.69398


Fermi level: -0.21490

No gap

Forces in eV/Ang:
  0 Au   -0.01116   -0.01113   -0.07559
  1 Pd    0.01198   -0.01472    0.02335
  2 Pd    0.01849   -0.03307   -0.05197
  3 Pd    0.00947   -0.01022   -0.06039
  4 Pd    0.03530   -0.02186    0.05109
  5 Pd    0.01450   -0.03301    0.03874
  6 Pd    0.05621   -0.03926   -0.06450
  7 Au    0.02746    0.00714    0.04242
  8 Pd   -0.07809    0.02581   -0.01038
  9 Pd    0.00892   -0.14195   -0.10034
 10 Pd   -0.02488    0.00976    0.00658
 11 Pd   -0.01113    0.01428    0.03332
 12 Pd    0.02978    0.02483   -0.01871
 13 Au   -0.01013    0.01471    0.00683
 14 Pd    0.00912    0.01634   -0.01276
 15 Pd   -0.00807    0.01997    0.00468
 16 Au    0.02981    0.04127    0.04492
 17 Pd    0.03608    0.02291    0.09678
 18 Pd   -0.04624    0.02306    0.00579
 19 Au   -0.02080    0.14286    0.03605
 20 Pd    0.00747   -0.09924   -0.11661
 21 Au    0.01131    0.01236   -0.06719
 22 Pd   -0.01359    0.01137    0.01427
 23 Pd   -0.01032   -0.04315   -0.01849
 24 Pd   -0.01489    0.00862   -0.11017
 25 Pd   -0.02968    0.00936    0.02622
 26 Pd   -0.02170    0.00956   -0.00003
 27 Au   -0.07321   -0.02181    0.03463
 28 Pd   -0.01215   -0.04239   -0.00855
 29 Au    0.08540    0.05878    0.09894
 30 Pd   -0.00487   -0.02553    0.04727
 31 Pd    0.02461   -0.01113    0.00574
 32 Pd    0.01443   -0.01060    0.01228
 33 Pd   -0.03853    0.05301   -0.03749
 34 Pd    0.01061   -0.00923    0.05164
 35 Pd   -0.01340   -0.01648    0.02746
 36 Pd    0.01722    0.00018    0.04249
 37 Pd   -0.03529    0.01965    0.06374
 38 Pd   -0.03473    0.02912   -0.03743
 39 Pd    0.05369   -0.00053   -0.03174
 40 Pd    0.01071    0.01082    0.00641

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.985387   -0.000342    9.932570    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994697    2.008561   10.013676    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971854    2.005215   11.992119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993861   -0.000256   12.009911    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.973517    0.009519   13.973815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.983834    2.000560   13.989387    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972770    2.021192   16.008526    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.983413    0.008223   16.034345    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.943333    0.043026   18.029259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.964551    1.994338   18.053545    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.959929    4.010774   10.021469    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993508    6.013609   10.016292    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972306    6.016517   12.010567    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.991125    4.011518   11.985614    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973847    3.994508   14.005875    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.004351    6.017343   13.996143    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.966680    5.998658   16.022561    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988717    4.006666   16.023774    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951514    3.972288   18.052356    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996463    6.064938   18.152917    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996588    3.962697   19.842040    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.002214    0.000359    9.934687    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.980784    2.037766   10.033017    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017983    2.002750   12.010594    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981338    0.002032   11.993743    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011953   -0.008807   13.985245    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997981    2.011529   13.992567    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.011093    2.029291   16.018419    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989030    0.003287   15.998101    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.057630    0.008615   18.140982    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.016190    2.013820   18.023026    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.027631    4.011164   10.021139    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983716    5.984005   10.032593    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013272    6.018904   11.992817    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986123    4.009081   12.016844    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.012158    4.024992   13.996214    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969234    6.011874   13.985916    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.017498    5.995776   16.013403    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983053    4.012214   16.039336    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039867    4.009621   18.051085    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.974312    6.000043   18.019189    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:38:08  -118.412960  -2.41
iter:   2 12:39:05  -119.341129  -2.65  -2.41
iter:   3 12:40:04  -118.813671  -2.86  -2.20
iter:   4 12:41:03  -118.057696  -3.51  -2.29
iter:   5 12:42:02  -118.052147  -4.17  -3.09
iter:   6 12:43:01  -118.047216c -4.55  -3.13
iter:   7 12:44:01  -118.045743c -4.68  -3.32
iter:   8 12:45:00  -118.045239c -4.98  -3.46
iter:   9 12:45:59  -118.045694c -5.37  -3.61
iter:  10 12:46:58  -118.046669c -5.56  -3.56
iter:  11 12:47:57  -118.045080c -5.51  -3.55
iter:  12 12:48:55  -118.045064c -5.82  -3.87
iter:  13 12:49:54  -118.044954c -6.27  -3.96
iter:  14 12:50:53  -118.044788c -6.21  -4.06c
iter:  15 12:51:53  -118.044807c -6.36  -4.18c
iter:  16 12:52:51  -118.044617c -6.86  -4.16c
iter:  17 12:53:52  -118.044646c -7.02  -4.23c
iter:  18 12:54:51  -118.044642c -6.92  -4.33c
iter:  19 12:55:49  -118.044655c -7.30  -4.45c
iter:  20 12:56:48  -118.044652c -7.32  -4.52c
iter:  21 12:57:47  -118.044628c -7.34  -4.67c
iter:  22 12:58:45  -118.044663c -8.02c -4.79c

Converged after 22 iterations.

Dipole moment: (0.585355, -2.905127, 0.194566) |e|*Ang

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

Kinetic:       -201.428162
Potential:      +25.634591
External:        +0.000000
XC:             +61.950802
Entropy (-ST):   -2.283128
Local:           -3.060330
--------------------------
Free energy:   -119.186227
Extrapolated:  -118.044663

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31106    1.41683
  0   307     -0.29520    1.34920
  0   308     -0.26501    1.21039
  0   309     -0.22646    1.02083

  1   306     -0.25717    1.17266
  1   307     -0.23981    1.08734
  1   308     -0.21104    0.94381
  1   309     -0.15873    0.69247


Fermi level: -0.22229

No gap

Forces in eV/Ang:
  0 Au   -0.00447   -0.00674   -0.04499
  1 Pd    0.00979   -0.00403   -0.01029
  2 Pd    0.03306   -0.04197    0.01987
  3 Pd   -0.00688    0.00683   -0.02559
  4 Pd    0.00797   -0.00714    0.01334
  5 Pd    0.00256   -0.00104    0.00855
  6 Pd   -0.00547   -0.00174   -0.02771
  7 Au    0.01674   -0.03391   -0.03927
  8 Pd   -0.05885   -0.00086    0.00487
  9 Pd   -0.00140   -0.07968   -0.07193
 10 Pd    0.00923    0.00705   -0.01241
 11 Pd   -0.00783    0.00723   -0.02136
 12 Pd    0.00926    0.03768   -0.00256
 13 Au    0.01607   -0.01711    0.03593
 14 Pd    0.04724    0.02151    0.02809
 15 Pd    0.00892    0.00938    0.02059
 16 Au    0.00783   -0.00082    0.01300
 17 Pd    0.00770    0.02973    0.07217
 18 Pd    0.01400    0.02853   -0.05139
 19 Au   -0.00002    0.00752    0.03425
 20 Pd    0.01464   -0.02376   -0.01570
 21 Au    0.00310    0.00548   -0.05332
 22 Pd   -0.00764   -0.00249   -0.04006
 23 Pd   -0.03780   -0.01389   -0.00146
 24 Pd    0.00952   -0.01300    0.00986
 25 Pd   -0.00074   -0.01635    0.00701
 26 Pd   -0.02072   -0.04386    0.01631
 27 Au    0.03004    0.00249    0.00644
 28 Pd   -0.02656   -0.00453   -0.00031
 29 Au    0.06707    0.02657    0.05062
 30 Pd   -0.02205    0.00408   -0.00705
 31 Pd   -0.01018   -0.00527    0.00488
 32 Pd    0.00584    0.00292   -0.02385
 33 Pd   -0.00960    0.02006    0.02709
 34 Pd   -0.01488    0.01609    0.02924
 35 Pd   -0.04693    0.00298    0.03407
 36 Pd   -0.00491    0.03937    0.02117
 37 Pd   -0.02389    0.02801    0.03843
 38 Pd   -0.00174   -0.01435   -0.05031
 39 Pd   -0.01787    0.01302   -0.03849
 40 Pd    0.01447    0.02826    0.01909

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.984000   -0.001561    9.918483    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996432    2.007458   10.014653    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975655    1.998264   11.990649    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993184    0.000380   12.003401    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974482    0.007830   13.974204    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.984600    1.999436   13.989519    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972485    2.021410   16.001797    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.988063    0.002383   16.035994    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.929899    0.046917   18.029918    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.962936    1.975610   18.042075    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.957653    4.011954   10.021837    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992142    6.015168   10.016344    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973268    6.022642   12.009947    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.992683    4.009643   11.989265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979297    3.996898   14.008543    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.005069    6.019034   13.998964    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.970955    5.998612   16.027491    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989508    4.012867   16.037649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.947009    3.973694   18.047741    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.995524    6.080350   18.165660    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999049    3.950102   19.822159    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.003439    0.001467    9.919941    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.979201    2.040343   10.031295    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014063    1.999065   12.010123    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982091    0.000772   11.988245    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011677   -0.010222   13.986602    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995320    2.007009   13.993416    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.012820    2.027357   16.021691    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983789    0.002610   15.996171    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.072917    0.015198   18.159430    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.015852    2.014335   18.024166    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.029797    4.010180   10.023771    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984994    5.981502   10.032935    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011867    6.023704   11.992689    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.984793    4.010746   12.023993    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.006578    4.025434   13.999096    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.968607    6.016233   13.987216    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012261    6.000507   16.022259    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982271    4.010862   16.033657    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044614    4.010878   18.047247    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.975759    6.002444   18.022504    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:00:15  -118.506513  -2.78
iter:   2 13:01:13  -126.296505  -2.17  -2.36
iter:   3 13:02:13  -118.504092  -2.66  -1.81
iter:   4 13:03:12  -118.081430  -3.34  -2.46
iter:   5 13:04:10  -118.061217  -4.00  -3.05
iter:   6 13:05:09  -118.060688c -4.86  -3.26
iter:   7 13:06:08  -118.058189c -5.17  -3.39
iter:   8 13:07:06  -118.056704c -5.15  -3.52
iter:   9 13:08:04  -118.056681c -5.57  -3.67
iter:  10 13:09:03  -118.056415c -5.93  -3.79
iter:  11 13:10:01  -118.056267c -6.07  -3.87
iter:  12 13:10:59  -118.056415c -5.92  -4.00
iter:  13 13:11:58  -118.056297c -6.55  -4.04c
iter:  14 13:12:56  -118.056274c -6.66  -4.17c
iter:  15 13:13:54  -118.056115c -6.53  -4.27c
iter:  16 13:14:54  -118.056151c -7.29  -4.49c
iter:  17 13:15:51  -118.056146c -7.61c -4.60c

Converged after 17 iterations.

Dipole moment: (0.637623, -2.897045, 0.190167) |e|*Ang

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

Kinetic:       -202.156661
Potential:      +26.173940
External:        +0.000000
XC:             +62.119152
Entropy (-ST):   -2.278662
Local:           -3.053247
--------------------------
Free energy:   -119.195477
Extrapolated:  -118.056146

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31542    1.41716
  0   307     -0.30108    1.35619
  0   308     -0.27163    1.22156
  0   309     -0.22874    1.01083

  1   306     -0.26120    1.17141
  1   307     -0.24448    1.08929
  1   308     -0.21394    0.93690
  1   309     -0.16164    0.68628


Fermi level: -0.22657

No gap

Forces in eV/Ang:
  0 Au   -0.00670    0.00272   -0.02114
  1 Pd    0.00114    0.00823   -0.02451
  2 Pd   -0.00692    0.00203    0.01765
  3 Pd    0.00422   -0.00632   -0.00530
  4 Pd    0.00943   -0.00310    0.02474
  5 Pd    0.00420   -0.00590    0.03899
  6 Pd   -0.00213   -0.02220    0.00442
  7 Au   -0.01270   -0.00281   -0.03717
  8 Pd   -0.02665   -0.00883   -0.01226
  9 Pd   -0.00676   -0.02526   -0.02828
 10 Pd    0.02282   -0.00061    0.01485
 11 Pd    0.00065   -0.01197   -0.01649
 12 Pd    0.01306   -0.00330   -0.00422
 13 Au   -0.00855    0.01269    0.00010
 14 Pd    0.02214    0.01166    0.00606
 15 Pd    0.00722    0.00345   -0.00488
 16 Au   -0.04049    0.02064    0.00094
 17 Pd    0.01705   -0.01355    0.03295
 18 Pd    0.02821    0.00397   -0.04027
 19 Au    0.00738   -0.01136    0.03045
 20 Pd    0.00834   -0.01992    0.02254
 21 Au    0.00678   -0.00387   -0.01639
 22 Pd    0.00144   -0.00328   -0.01703
 23 Pd    0.00104   -0.01175   -0.00444
 24 Pd   -0.00286    0.00548    0.00959
 25 Pd   -0.01163   -0.01049   -0.01254
 26 Pd   -0.00233   -0.01718   -0.01703
 27 Au    0.00284    0.01052   -0.00744
 28 Pd    0.01066   -0.01888    0.02006
 29 Au    0.02236    0.00742    0.02202
 30 Pd   -0.00503    0.03568   -0.01066
 31 Pd   -0.02116    0.00430    0.00905
 32 Pd   -0.00486    0.00454   -0.02362
 33 Pd   -0.00846    0.00499    0.01398
 34 Pd    0.00355   -0.00594    0.01391
 35 Pd   -0.02318    0.01389    0.04030
 36 Pd   -0.00617    0.01143    0.03158
 37 Pd    0.02433    0.00608    0.02485
 38 Pd    0.00031    0.01991   -0.02842
 39 Pd   -0.02253    0.00616   -0.03128
 40 Pd    0.01709    0.01004   -0.00258

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    25.357    25.357   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.147    97.147   1.3% ||
Hamiltonian:                                18.299     0.060   0.0% |
 Atomic:                                     9.057     8.195   0.1% |
  XC Correction:                             0.862     0.862   0.0% |
 Calculate atomic Hamiltonians:              6.128     6.128   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.007     3.007   0.0% |
LCAO initialization:                        89.443     0.388   0.0% |
 LCAO eigensolver:                           6.395     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.032     0.032   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.315     0.315   0.0% |
  Potential matrix:                          5.964     5.964   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              81.314    81.314   1.1% |
 Set positions (LCAO WFS):                   1.347     0.260   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.767     0.767   0.0% |
  ST tci:                                    0.246     0.246   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.717     0.717   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                7019.775  1236.119  17.0% |------|
 Davidson:                                4927.483   989.059  13.6% |----|
  Apply H:                                 481.309   469.206   6.4% |--|
   HMM T:                                   12.103    12.103   0.2% |
  Subspace diag:                           831.486     0.045   0.0% |
   calc_h_matrix:                          606.640   125.610   1.7% ||
    Apply H:                               481.030   468.897   6.4% |--|
     HMM T:                                 12.133    12.133   0.2% |
   diagonalize:                             21.833    21.833   0.3% |
   rotate_psi:                             202.968   202.968   2.8% ||
  calc. matrices:                         1780.732   803.412  11.0% |---|
   Apply H:                                977.319   953.006  13.1% |----|
    HMM T:                                  24.313    24.313   0.3% |
  diagonalize:                             451.418   451.418   6.2% |-|
  rotate_psi:                              393.480   393.480   5.4% |-|
 Density:                                  508.294     0.009   0.0% |
  Atomic density matrices:                   1.800     1.800   0.0% |
  Mix:                                     185.915   185.915   2.6% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          320.454   320.445   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              330.562     1.444   0.0% |
  Atomic:                                  111.870    92.200   1.3% ||
   XC Correction:                           19.670    19.670   0.3% |
  Calculate atomic Hamiltonians:           146.432   146.432   2.0% ||
  Communicate:                               0.113     0.113   0.0% |
  Poisson:                                   1.061     1.061   0.0% |
  XC 3D grid:                               69.642    69.642   1.0% |
 Orthonormalize:                            17.317     0.003   0.0% |
  calc_s_matrix:                             2.386     2.386   0.0% |
  inverse-cholesky:                          0.429     0.429   0.0% |
  projections:                              10.030    10.030   0.1% |
  rotate_psi_s:                              4.469     4.469   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.562    32.562   0.4% |
-------------------------------------------------------------------
Total:                                              7283.341 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:16:12 2023
