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

User:   lacmarco@node501.cluster
Date:   Mon Mar 27 11:14:46 2023
Arch:   x86_64
Pid:    46218
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.17 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        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    AuPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     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 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 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 Au     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 Au     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 11:17:22  -152.946276
iter:   2 11:18:20  -144.759211  -1.26  -1.20
iter:   3 11:19:16  -148.745673  -1.57  -1.26
iter:   4 11:20:14  -149.913887  -1.27  -1.24
iter:   5 11:21:13  -136.726993  -0.75  -1.26
iter:   6 11:22:11  -129.387802  -1.17  -1.53
iter:   7 11:23:11  -121.074576  -1.75  -1.76
iter:   8 11:24:10  -119.083965  -2.03  -1.82
iter:   9 11:25:08  -123.342661  -2.16  -1.90
iter:  10 11:26:07  -118.970637  -2.34  -1.82
iter:  11 11:27:08  -118.177305  -2.37  -2.05
iter:  12 11:28:07  -117.981888  -3.36  -2.15
iter:  13 11:29:07  -117.943821c -3.15  -2.18
iter:  14 11:30:05  -118.007416c -3.01  -2.24
iter:  15 11:31:02  -118.127922c -3.26  -2.30
iter:  16 11:32:00  -117.891635c -3.08  -2.31
iter:  17 11:32:57  -117.659623  -3.18  -2.38
iter:  18 11:33:55  -117.641970c -3.99  -2.74
iter:  19 11:34:54  -117.630399c -4.18  -2.89
iter:  20 11:35:51  -117.632451c -4.07  -3.08
iter:  21 11:36:50  -117.627850c -4.93  -3.18
iter:  22 11:37:47  -117.626292c -5.29  -3.30
iter:  23 11:38:46  -117.625767c -5.50  -3.47
iter:  24 11:39:45  -117.625721c -5.25  -3.51
iter:  25 11:40:43  -117.625705c -5.63  -3.68
iter:  26 11:41:40  -117.625581c -6.08  -3.76
iter:  27 11:42:39  -117.626930c -6.02  -3.82
iter:  28 11:43:40  -117.625329c -5.95  -3.55
iter:  29 11:44:38  -117.625476c -6.51  -4.00
iter:  30 11:45:37  -117.625345c -6.58  -4.06c
iter:  31 11:46:38  -117.625340c -6.85  -4.19c
iter:  32 11:47:38  -117.625306c -6.74  -4.27c
iter:  33 11:48:35  -117.625422c -6.75  -4.34c
iter:  34 11:49:36  -117.625344c -6.92  -4.04c
iter:  35 11:50:35  -117.625314c -7.34  -4.35c
iter:  36 11:51:34  -117.625368c -7.33  -4.60c
iter:  37 11:52:36  -117.625363c -7.92c -4.78c

Converged after 37 iterations.

Dipole moment: (-2.516552, -0.003210, 0.219883) |e|*Ang

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

Kinetic:       -192.049869
Potential:      +17.947135
External:        +0.000000
XC:             +60.687719
Entropy (-ST):   -2.302488
Local:           -3.059104
--------------------------
Free energy:   -118.776607
Extrapolated:  -117.625363

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27253    1.35472
  0   307     -0.24445    1.22644
  0   308     -0.21798    1.09775
  0   309     -0.20884    1.05233

  1   306     -0.21074    1.06180
  1   307     -0.19845    1.00044
  1   308     -0.18775    0.94700
  1   309     -0.15072    0.76618


Fermi level: -0.19837

No gap

Forces in eV/Ang:
  0 Pd    0.09054   -0.07347    0.17361
  1 Pd   -0.04359   -0.08234    0.07355
  2 Pd    0.13767   -0.17548    0.21195
  3 Pd   -0.23214   -0.12628   -0.18119
  4 Pd    0.13604    0.00463   -0.11532
  5 Pd   -0.27759    0.16815    0.12351
  6 Pd    0.08944    0.22797   -0.07771
  7 Pd   -0.08062    0.12231    0.15380
  8 Au    0.17466    0.00018    0.45888
  9 Pd   -0.04418   -0.00183    0.11900
 10 Au    0.12418    0.12092   -0.33313
 11 Pd    0.07572    0.08331    0.20794
 12 Pd    0.00636    0.16916    0.07037
 13 Pd    0.03939    0.13643    0.04108
 14 Pd   -0.00068   -0.00256   -0.01401
 15 Pd   -0.28352   -0.17360   -0.18585
 16 Pd    0.09308   -0.23955   -0.10250
 17 Pd   -0.26597   -0.11489   -0.14788
 18 Pd    0.02627    0.00902    0.04780
 19 Pd   -0.17371   -0.00463    0.25524
 20 Pd   -0.05813   -0.00727   -1.04725
 21 Pd   -0.07242   -0.20739    0.02363
 22 Au    0.05247   -0.12597   -0.49764
 23 Au   -0.21141    0.15098   -0.10218
 24 Pd    0.23313   -0.29628   -0.10528
 25 Au   -0.16993    0.00155   -0.18911
 26 Pd    0.28789    0.27983    0.01218
 27 Pd   -0.08825    0.07942    0.06901
 28 Au    0.14106    0.16778    0.10523
 29 Pd   -0.15799    0.13730    0.04866
 30 Pd    0.04391    0.12860   -0.01936
 31 Pd   -0.07681    0.20359    0.05801
 32 Pd   -0.09504    0.08582    0.20980
 33 Pd    0.00713   -0.10290   -0.21907
 34 Pd   -0.03759    0.28412    0.18186
 35 Pd   -0.01784   -0.00892    0.02049
 36 Pd    0.27663   -0.27493   -0.28222
 37 Au   -0.13876   -0.13147    0.07783
 38 Pd    0.24476   -0.12702    0.03460
 39 Au    0.09086   -0.16967    0.73823
 40 Pd    0.16683   -0.11459    0.11550

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997263   -0.007347   10.017361    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989298    1.997213   10.007355    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001977    1.987900   12.026642    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970442   -0.012628   11.987328    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001813    0.000463   13.999363    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.965897    2.022263   14.023246    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997153    2.028245   16.008571    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985595    0.012231   16.031723    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.005676    0.000018   18.067677    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.989239    2.005264   18.033689    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.000628    4.022987    9.966687    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001229    6.024673   10.020794    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988845    6.033258   12.012484    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997595    4.024538   12.009555    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988141    4.010639   14.009494    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.965305    5.998982   13.992310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997518    5.992387   16.006092    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.967060    3.999405   16.001554    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990836    4.011797   18.026569    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976286    6.015879   18.047314    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.987844    4.010167   19.922512    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.991861   -0.020739   10.002363    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.988009    1.992850    9.950236    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.977963    2.020545   11.995229    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.006075   -0.029628   11.994919    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982111    0.000155   13.991984    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.011551    2.033431   14.012113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990279    2.013389   16.023244    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.996867    0.016778   16.026865    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983305    0.013730   18.026656    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.987153    2.018307   18.019853    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991422    4.031254   10.005801    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973257    6.024924   10.020980    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999817    6.006053   11.983540    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979003    4.039307   12.023634    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997320    4.010003   14.012944    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.010424    5.988849   13.982673    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985228    6.003195   16.024126    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.007238    3.998193   16.019802    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.008190    3.993928   18.095612    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.999445    6.004883   18.033340    ( 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 11:54:05  -121.140760  -1.48
iter:   2 11:55:03  -119.079815  -2.01  -1.97
iter:   3 11:56:02  -119.481783  -2.46  -2.19
iter:   4 11:57:02  -119.502577  -2.70  -2.07
iter:   5 11:58:02  -118.074811  -3.16  -2.08
iter:   6 11:59:02  -117.941383  -3.03  -2.55
iter:   7 12:00:02  -117.914353c -3.78  -2.73
iter:   8 12:01:03  -117.904426c -3.65  -2.84
iter:   9 12:02:02  -117.901115c -4.29  -2.98
iter:  10 12:03:01  -117.927398c -4.53  -3.09
iter:  11 12:04:04  -117.899606c -4.50  -2.87
iter:  12 12:05:06  -117.897452c -4.99  -3.21
iter:  13 12:06:05  -117.898172c -4.91  -3.30
iter:  14 12:07:06  -117.897492c -5.22  -3.41
iter:  15 12:08:06  -117.896746c -5.14  -3.59
iter:  16 12:09:07  -117.897359c -5.51  -3.79
iter:  17 12:10:08  -117.896734c -5.87  -3.62
iter:  18 12:11:06  -117.896505c -6.17  -3.79
iter:  19 12:12:06  -117.896369c -6.49  -3.99
iter:  20 12:13:05  -117.896284c -6.29  -4.03c
iter:  21 12:14:05  -117.896240c -6.62  -4.23c
iter:  22 12:15:06  -117.896265c -6.96  -4.33c
iter:  23 12:16:06  -117.896339c -6.94  -4.42c
iter:  24 12:17:07  -117.896371c -7.04  -4.59c
iter:  25 12:18:05  -117.896368c -7.33  -4.29c
iter:  26 12:19:06  -117.896362c -7.73c -4.87c

Converged after 26 iterations.

Dipole moment: (-2.038176, 1.249498, 0.211804) |e|*Ang

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

Kinetic:       -198.710474
Potential:      +23.547655
External:        +0.000000
XC:             +61.484126
Entropy (-ST):   -2.308114
Local:           -3.063612
--------------------------
Free energy:   -119.050418
Extrapolated:  -117.896362

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27582    1.33497
  0   307     -0.25148    1.22287
  0   308     -0.22925    1.11503
  0   309     -0.21038    1.02120

  1   306     -0.22071    1.07271
  1   307     -0.19905    0.96453
  1   308     -0.18963    0.91762
  1   309     -0.15605    0.75463


Fermi level: -0.20614

No gap

Forces in eV/Ang:
  0 Pd    0.04009   -0.02775    0.00457
  1 Pd   -0.06752   -0.01804    0.01780
  2 Pd   -0.05415    0.07346   -0.08228
  3 Pd    0.01838   -0.01555   -0.01121
  4 Pd    0.02329   -0.01343    0.09783
  5 Pd   -0.02069    0.02066    0.00623
  6 Pd    0.02246   -0.05346    0.08966
  7 Pd   -0.05856   -0.00523    0.07114
  8 Au    0.03698    0.00702    0.23607
  9 Pd   -0.04907   -0.08344   -0.00140
 10 Au    0.01274    0.02699   -0.09014
 11 Pd    0.00157    0.02391    0.05273
 12 Pd    0.04068   -0.08005   -0.07714
 13 Pd   -0.09339    0.04075   -0.03704
 14 Pd    0.01029    0.00703   -0.13819
 15 Pd   -0.01968   -0.02010   -0.03247
 16 Pd    0.00225    0.06341    0.02588
 17 Pd    0.06395    0.00676    0.09259
 18 Pd   -0.09247   -0.00286    0.00588
 19 Pd   -0.06037    0.07145    0.02073
 20 Pd   -0.16708   -0.01717   -0.42609
 21 Pd   -0.02265   -0.05928    0.03579
 22 Au    0.03239   -0.00725   -0.12323
 23 Au    0.09345   -0.03078   -0.05941
 24 Pd   -0.04621    0.08220   -0.00459
 25 Au    0.01149   -0.02180   -0.05488
 26 Pd   -0.00623    0.00078   -0.08477
 27 Pd   -0.02352    0.08549    0.01344
 28 Au    0.04925   -0.05864   -0.02052
 29 Pd   -0.06471    0.04720   -0.00695
 30 Pd    0.08462    0.04736    0.01540
 31 Pd   -0.00163    0.06495   -0.01346
 32 Pd    0.00142    0.00003    0.05146
 33 Pd   -0.03308    0.01912    0.04117
 34 Pd    0.07268   -0.08670   -0.14072
 35 Pd   -0.01761    0.00240    0.07747
 36 Pd   -0.00980    0.03218    0.09050
 37 Au    0.00387   -0.08427    0.08033
 38 Pd   -0.04861    0.02889    0.11880
 39 Au    0.25235   -0.02184    0.17477
 40 Pd    0.08971   -0.04389   -0.00528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003573   -0.011903   10.020926    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.980569    1.993649   10.010738    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997986    1.993510   12.020627    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.968565   -0.016665   11.982846    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006933   -0.001041   14.008897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.958616    2.027632   14.026134    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001363    2.025910   16.017797    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977278    0.013746   16.042799    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.013084    0.000850   18.103535    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982678    1.995386   18.035599    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.004296    4.028280    9.950242    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002734    6.028946   10.030642    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.993756    6.026760   12.004607    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987261    4.031725   12.005900    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989343    4.011423   13.992942    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.958040    5.993584   13.985238    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999406    5.995694   16.007360    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.969970    3.998200   16.009903    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980382    4.011617   18.028096    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.966134    6.024231   18.054210    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.967113    4.008015   19.853972    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987926   -0.031349   10.006998    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.992745    1.989798    9.927019    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.985306    2.019545   11.986437    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.004686   -0.025092   11.992543    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980505   -0.002391   13.982210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015834    2.038401   14.002322    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985964    2.024863   16.026033    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.005138    0.012782   16.026278    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.972915    0.021693   18.026684    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997905    2.026138   18.021333    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989891    4.042467   10.005224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971768    6.026424   10.030711    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996038    6.006516   11.984579    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986925    4.034028   12.010197    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994931    4.010131   14.022444    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.014090    5.987853   13.988434    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.983266    5.990958   16.034962    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.005768    3.999389   16.034425    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.039554    3.988393   18.129106    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.012940    5.997707   18.034730    ( 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 12:20:35  -118.989996  -2.15
iter:   2 12:21:34  -121.215001  -2.18  -2.21
iter:   3 12:22:33  -119.843474  -2.45  -2.04
iter:   4 12:23:32  -118.074234  -3.10  -2.11
iter:   5 12:24:31  -117.983212  -3.76  -2.72
iter:   6 12:25:29  -117.966309c -4.09  -2.94
iter:   7 12:26:29  -117.962600c -4.28  -3.08
iter:   8 12:27:28  -117.959097c -4.70  -3.21
iter:   9 12:28:27  -117.958326c -5.00  -3.32
iter:  10 12:29:27  -117.958232c -5.42  -3.43
iter:  11 12:30:24  -117.959196c -5.17  -3.51
iter:  12 12:31:23  -117.958423c -5.55  -3.56
iter:  13 12:32:21  -117.958392c -5.87  -3.80
iter:  14 12:33:21  -117.958268c -6.26  -3.88
iter:  15 12:34:22  -117.957960c -5.97  -3.96
iter:  16 12:35:23  -117.957792c -6.11  -4.11c
iter:  17 12:36:27  -117.957751c -6.71  -4.21c
iter:  18 12:37:29  -117.957769c -6.98  -4.29c
iter:  19 12:38:31  -117.957771c -6.91  -4.25c
iter:  20 12:39:34  -117.957764c -7.45c -4.48c

Converged after 20 iterations.

Dipole moment: (-1.381113, 1.810424, 0.201688) |e|*Ang

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

Kinetic:       -199.860648
Potential:      +24.387428
External:        +0.000000
XC:             +61.739491
Entropy (-ST):   -2.304825
Local:           -3.071622
--------------------------
Free energy:   -119.110176
Extrapolated:  -117.957764

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27754    1.31213
  0   307     -0.25845    1.22359
  0   308     -0.23551    1.11227
  0   309     -0.21509    1.01065

  1   306     -0.22915    1.08079
  1   307     -0.20603    0.96539
  1   308     -0.19188    0.89498
  1   309     -0.15791    0.73151


Fermi level: -0.21296

No gap

Forces in eV/Ang:
  0 Pd   -0.00415   -0.01364   -0.01774
  1 Pd   -0.01998    0.00483    0.01680
  2 Pd   -0.03207    0.01086   -0.08372
  3 Pd    0.01189    0.06134    0.06840
  4 Pd   -0.00047    0.00690   -0.00651
  5 Pd    0.04332   -0.02265   -0.04376
  6 Pd   -0.03873   -0.02633    0.03016
  7 Pd    0.03108   -0.04105   -0.01726
  8 Au   -0.06072    0.00557    0.13692
  9 Pd    0.00733   -0.05495   -0.05586
 10 Au   -0.00302    0.00655   -0.09290
 11 Pd   -0.00282   -0.00102   -0.03388
 12 Pd   -0.05069   -0.00258   -0.02321
 13 Pd    0.02463   -0.06790   -0.04398
 14 Pd   -0.02916   -0.00286    0.02667
 15 Pd    0.04821    0.02424    0.05806
 16 Pd    0.01364    0.02360    0.03089
 17 Pd    0.02604    0.03421    0.11674
 18 Pd   -0.12036    0.00034   -0.08623
 19 Pd    0.01362    0.06771   -0.07958
 20 Pd   -0.14992   -0.02421   -0.05242
 21 Pd    0.00299   -0.00108   -0.00108
 22 Au    0.00952   -0.00988   -0.07656
 23 Au    0.01770    0.03433   -0.03887
 24 Pd    0.00580    0.05422    0.01047
 25 Au   -0.00678   -0.00305    0.09404
 26 Pd   -0.02838   -0.02478    0.01732
 27 Pd    0.03228   -0.02168    0.00252
 28 Au   -0.04475   -0.00281    0.04044
 29 Pd    0.02180    0.01616   -0.05418
 30 Pd    0.07643   -0.07253    0.00297
 31 Pd   -0.00448    0.00674   -0.00356
 32 Pd    0.01297    0.00608    0.01269
 33 Pd    0.02556   -0.03280    0.09469
 34 Pd   -0.00533   -0.04588   -0.08617
 35 Pd    0.01559   -0.00844   -0.03700
 36 Pd   -0.03647    0.01110    0.02775
 37 Au   -0.01117    0.03807    0.06489
 38 Pd    0.00920    0.00244   -0.01847
 39 Au    0.16561    0.00435    0.03735
 40 Pd    0.05747    0.05083   -0.00002

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005779   -0.015676   10.021008    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.974766    1.992516   10.014518    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993435    1.995650   12.009273    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.967924   -0.011021   11.988879    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.009505   -0.000639   14.010543    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.959860    2.027663   14.022330    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998427    2.023249   16.024274    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977899    0.009815   16.045362    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.008983    0.001845   18.136228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981097    1.984994   18.029887    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.005970    4.031709    9.930593    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003382    6.030813   10.031018    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988984    6.025336   11.999428    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.987160    4.026379   11.999307    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986019    4.011307   13.990640    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.959876    5.993710   13.989041    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002402    5.998260   16.011067    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.972540    4.001410   16.026692    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.961617    4.011658   18.017903    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.963288    6.035692   18.048053    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.940525    4.004141   19.817125    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986497   -0.036452   10.008589    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.995916    1.986671    9.906080    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.988673    2.024586   11.977811    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.006487   -0.018565   11.992384    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.977977   -0.003635   13.989674    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.015550    2.038758   14.001293    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988047    2.026507   16.027755    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.003151    0.012168   16.031940    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.971138    0.027365   18.020086    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.011615    2.020368   18.022087    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988294    4.048472   10.004953    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.972296    6.028273   10.037014    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998069    6.001804   11.995600    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.988687    4.028235   11.995813    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995996    4.009037   14.021072    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.012488    5.987129   13.992084    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.980261    5.990808   16.047449    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.008053    3.999272   16.037254    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.071973    3.985956   18.150101    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.025964    6.001017   18.035958    ( 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 12:41:08  -118.951217  -2.43
iter:   2 12:42:12  -131.549789  -1.89  -2.20
iter:   3 12:43:16  -118.999939  -2.37  -1.69
iter:   4 12:44:20  -118.041709  -2.95  -2.30
iter:   5 12:45:23  -118.009016  -3.62  -2.87
iter:   6 12:46:27  -117.999265c -4.49  -2.96
iter:   7 12:47:30  -117.991582c -4.83  -3.15
iter:   8 12:48:34  -117.989040c -4.59  -3.31
iter:   9 12:49:38  -117.989208c -5.21  -3.50
iter:  10 12:50:42  -117.988531c -5.58  -3.53
iter:  11 12:51:45  -117.988461c -5.70  -3.68
iter:  12 12:52:48  -117.988444c -5.72  -3.81
iter:  13 12:53:52  -117.988379c -6.14  -3.94
iter:  14 12:54:56  -117.988273c -6.32  -4.06c
iter:  15 12:56:00  -117.988188c -6.36  -4.20c
iter:  16 12:57:03  -117.988138c -6.73  -4.22c
iter:  17 12:58:06  -117.988210c -6.74  -4.36c
iter:  18 12:59:10  -117.988088c -7.04  -4.06c
iter:  19 13:00:14  -117.988071c -7.42c -4.51c

Converged after 19 iterations.

Dipole moment: (-0.705014, 1.597679, 0.192325) |e|*Ang

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

Kinetic:       -201.162311
Potential:      +25.387249
External:        +0.000000
XC:             +61.989317
Entropy (-ST):   -2.300160
Local:           -3.052246
--------------------------
Free energy:   -119.138151
Extrapolated:  -117.988071

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28218    1.30285
  0   307     -0.26616    1.22841
  0   308     -0.24035    1.10312
  0   309     -0.22273    1.01538

  1   306     -0.23716    1.08733
  1   307     -0.21375    0.97050
  1   308     -0.19669    0.88569
  1   309     -0.16104    0.71506


Fermi level: -0.21965

No gap

Forces in eV/Ang:
  0 Pd   -0.00412   -0.00864   -0.02310
  1 Pd    0.00039   -0.00173   -0.01626
  2 Pd   -0.02799    0.01910   -0.03074
  3 Pd    0.02229    0.01187    0.04299
  4 Pd   -0.02672    0.01127   -0.00769
  5 Pd    0.01217    0.01435    0.00771
  6 Pd    0.00846   -0.04379   -0.02981
  7 Pd   -0.03106    0.00951   -0.01845
  8 Au   -0.03625    0.00327    0.04798
  9 Pd    0.02631   -0.00656   -0.05634
 10 Au   -0.00520    0.00558   -0.05860
 11 Pd    0.00383    0.00296   -0.00622
 12 Pd   -0.00086   -0.01342    0.02379
 13 Pd   -0.01769   -0.01189   -0.00782
 14 Pd    0.01212   -0.00768    0.03675
 15 Pd    0.01199   -0.02046    0.02727
 16 Pd   -0.01038    0.04244   -0.00108
 17 Pd    0.02920   -0.01242    0.04894
 18 Pd   -0.07216    0.00212   -0.06889
 19 Pd    0.02257    0.01371   -0.03415
 20 Pd   -0.06585   -0.01281    0.02270
 21 Pd    0.00412    0.00760    0.01649
 22 Au   -0.00782   -0.00897   -0.04103
 23 Au    0.03064   -0.02433   -0.00241
 24 Pd   -0.02492    0.03414    0.02499
 25 Au    0.02399    0.02816    0.03905
 26 Pd   -0.01960   -0.02556    0.01500
 27 Pd    0.01928    0.01500    0.00857
 28 Au    0.00679   -0.01199    0.01036
 29 Pd    0.04550    0.01032    0.00167
 30 Pd    0.02880   -0.07451    0.03208
 31 Pd    0.00202    0.00285   -0.02514
 32 Pd   -0.00458    0.01008   -0.01191
 33 Pd    0.00761    0.00724    0.04714
 34 Pd    0.01039   -0.02557   -0.02616
 35 Pd    0.00770   -0.00409    0.00474
 36 Pd   -0.01960    0.00628    0.00943
 37 Au    0.03920   -0.01666    0.02418
 38 Pd   -0.02795    0.01134   -0.05771
 39 Au    0.02295    0.00183    0.01514
 40 Pd    0.01580    0.06332    0.02174

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.006804   -0.018792   10.018561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.971961    1.991296   10.013899    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987926    1.999202   12.001259    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.970104   -0.008360   11.995969    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007363    0.000966   14.010657    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.960434    2.030810   14.022940    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999462    2.016463   16.022737    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.972450    0.010492   16.045119    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.003768    0.002717   18.158442    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.983584    1.979762   18.020505    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.006480    4.034489    9.913327    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004513    6.032518   10.031892    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987949    6.022712   12.000618    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983543    4.024182   11.995860    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986883    4.010238   13.993407    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.960591    5.989706   13.992868    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002285    6.004895   16.011902    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977139    4.000144   16.039450    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.944316    4.011984   18.005085    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.964088    6.042105   18.042678    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.920374    4.000837   19.798655    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986022   -0.038661   10.012043    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.996422    1.983724    9.889763    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.994365    2.022921   11.973562    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.003927   -0.011940   11.995403    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.980027   -0.000211   13.996029    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.013894    2.036489   14.002113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990763    2.030666   16.030026    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.004825    0.010271   16.035411    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975607    0.031859   18.018440    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.021304    2.009010   18.027077    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987713    4.052528   10.001324    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971366    6.030706   10.038878    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999403    6.001168   12.005323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991498    4.022962   11.986635    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997128    4.008096   14.022436    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.010329    5.986941   13.994416    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.984417    5.986639   16.056196    ( 0.0000,  0.0000,  0.0000)
  38 Pd     1.005226    4.000657   16.031457    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.088955    3.984392   18.164480    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.034202    6.010107   18.039961    ( 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 13:01:46  -118.421619  -2.68
iter:   2 13:02:49  -125.600340  -2.23  -2.39
iter:   3 13:03:50  -118.318562  -2.71  -1.82
iter:   4 13:04:55  -118.011259  -3.36  -2.53
iter:   5 13:06:01  -118.009138  -4.19  -3.21
iter:   6 13:07:06  -118.004220c -4.59  -3.20
iter:   7 13:08:12  -118.003703c -4.92  -3.44
iter:   8 13:09:18  -118.002529c -5.31  -3.47
iter:   9 13:10:24  -118.002304c -5.63  -3.67
iter:  10 13:11:31  -118.002184c -5.60  -3.82
iter:  11 13:12:37  -118.002191c -6.04  -3.93
iter:  12 13:13:42  -118.002062c -6.34  -4.05c
iter:  13 13:14:47  -118.002040c -6.68  -4.14c
iter:  14 13:15:54  -118.001976c -6.55  -4.06c
iter:  15 13:17:00  -118.001917c -6.70  -4.32c
iter:  16 13:18:07  -118.001917c -6.96  -4.43c
iter:  17 13:19:15  -118.001898c -7.37  -4.46c
iter:  18 13:20:22  -118.001910c -7.64c -4.58c

Converged after 18 iterations.

Dipole moment: (-0.178388, 0.992972, 0.187537) |e|*Ang

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

Kinetic:       -202.643178
Potential:      +26.597397
External:        +0.000000
XC:             +62.242756
Entropy (-ST):   -2.294495
Local:           -3.051637
--------------------------
Free energy:   -119.149158
Extrapolated:  -118.001910

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28609    1.29803
  0   307     -0.27197    1.23243
  0   308     -0.24296    1.09145
  0   309     -0.22864    1.02013

  1   306     -0.24293    1.09134
  1   307     -0.21977    0.97575
  1   308     -0.20080    0.88146
  1   309     -0.16460    0.70862


Fermi level: -0.22462

No gap

Forces in eV/Ang:
  0 Pd   -0.00466   -0.00613    0.00487
  1 Pd    0.01232   -0.00259   -0.00943
  2 Pd   -0.00253    0.00506   -0.00465
  3 Pd   -0.00332    0.00011    0.01800
  4 Pd   -0.01380    0.00440   -0.03039
  5 Pd    0.01068    0.01259   -0.00165
  6 Pd   -0.00858   -0.00959   -0.01933
  7 Pd    0.00694   -0.00574   -0.01327
  8 Au    0.01759    0.00356    0.00491
  9 Pd    0.00876    0.01391   -0.01741
 10 Au   -0.00705    0.00827   -0.02388
 11 Pd    0.00283    0.00321    0.01335
 12 Pd   -0.00123   -0.00044    0.01596
 13 Pd    0.00069   -0.01053   -0.00314
 14 Pd    0.00215   -0.00764    0.03019
 15 Pd    0.01554   -0.00647    0.02932
 16 Pd   -0.00404    0.01057   -0.00819
 17 Pd    0.00434    0.00147    0.00793
 18 Pd   -0.01274   -0.00272   -0.04392
 19 Pd    0.00928   -0.00905   -0.00691
 20 Pd   -0.02308   -0.00770    0.01911
 21 Pd    0.00129    0.00560    0.01010
 22 Au   -0.00926   -0.00486   -0.01782
 23 Au   -0.00654    0.01115    0.00189
 24 Pd    0.00616   -0.00818   -0.00060
 25 Au   -0.00230    0.00699    0.03988
 26 Pd    0.00112    0.00205    0.00886
 27 Pd    0.02153   -0.00087    0.01311
 28 Au    0.00830   -0.00038   -0.00875
 29 Pd    0.02990   -0.00142    0.01102
 30 Pd   -0.00822   -0.02502    0.01775
 31 Pd    0.00141   -0.00463   -0.00433
 32 Pd   -0.00434    0.01089   -0.00277
 33 Pd   -0.00008   -0.00062    0.00563
 34 Pd    0.00618    0.00058    0.00625
 35 Pd   -0.00447   -0.01052   -0.01223
 36 Pd    0.00099   -0.00064   -0.01755
 37 Au    0.01497    0.00763   -0.00315
 38 Pd   -0.00726   -0.01299   -0.01546
 39 Au   -0.02818   -0.00353    0.00739
 40 Pd   -0.01686    0.03257    0.02844

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.071    18.071   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.935    92.935   1.2% |
Hamiltonian:                                11.663     0.062   0.0% |
 Atomic:                                     2.267     1.395   0.0% |
  XC Correction:                             0.872     0.872   0.0% |
 Calculate atomic Hamiltonians:              6.114     6.114   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 3.159     3.159   0.0% |
LCAO initialization:                        89.261     0.438   0.0% |
 LCAO eigensolver:                           7.203     0.001   0.0% |
  Calculate projections:                     0.061     0.061   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.332     0.332   0.0% |
  Potential matrix:                          6.718     6.718   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              79.920    79.920   1.1% |
 Set positions (LCAO WFS):                   1.700     0.347   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.921     0.921   0.0% |
  ST tci:                                    0.334     0.334   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.534     0.534   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                7307.112   264.266   3.5% ||
 Davidson:                                6240.954  1293.858  17.1% |------|
  Apply H:                                 525.862   513.509   6.8% |--|
   HMM T:                                   12.352    12.352   0.2% |
  Subspace diag:                          1048.898     0.036   0.0% |
   calc_h_matrix:                          733.535   196.518   2.6% ||
    Apply H:                               537.017   523.087   6.9% |--|
     HMM T:                                 13.930    13.930   0.2% |
   diagonalize:                             16.007    16.007   0.2% |
   rotate_psi:                             299.320   299.320   4.0% |-|
  calc. matrices:                         2258.514  1224.990  16.2% |-----|
   Apply H:                               1033.523  1008.661  13.4% |----|
    HMM T:                                  24.863    24.863   0.3% |
  diagonalize:                             484.158   484.158   6.4% |--|
  rotate_psi:                              629.664   629.664   8.3% |--|
 Density:                                  487.169     0.007   0.0% |
  Atomic density matrices:                   1.511     1.511   0.0% |
  Mix:                                     185.177   185.177   2.5% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          300.348   300.341   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              291.428     1.812   0.0% |
  Atomic:                                   53.638    32.039   0.4% |
   XC Correction:                           21.599    21.599   0.3% |
  Calculate atomic Hamiltonians:           158.986   158.986   2.1% ||
  Communicate:                               0.035     0.035   0.0% |
  Poisson:                                   1.282     1.282   0.0% |
  XC 3D grid:                               75.675    75.675   1.0% |
 Orthonormalize:                            23.295     0.003   0.0% |
  calc_s_matrix:                             4.090     4.090   0.1% |
  inverse-cholesky:                          0.298     0.298   0.0% |
  projections:                              12.416    12.416   0.2% |
  rotate_psi_s:                              6.488     6.488   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.238    35.238   0.5% |
-------------------------------------------------------------------
Total:                                              7554.851 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:20:40 2023
