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

User:   lacmarco@node440.cluster
Date:   Mon Mar 27 08:16:42 2023
Arch:   x86_64
Pid:    29653
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.46 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:19:22  -148.614147
iter:   2 08:20:22  -140.782826  -1.30  -1.21
iter:   3 08:21:22  -157.392914  -1.38  -1.26
iter:   4 08:22:22  -132.477535  -1.48  -1.20
iter:   5 08:23:21  -123.670706  -0.65  -1.33
iter:   6 08:24:21  -119.139083  -1.73  -1.70
iter:   7 08:25:21  -117.483483  -2.24  -1.79
iter:   8 08:26:20  -118.861656  -1.78  -1.84
iter:   9 08:27:20  -115.613829  -2.52  -1.88
iter:  10 08:28:19  -115.206010  -2.73  -2.03
iter:  11 08:29:20  -115.299796  -2.59  -2.08
iter:  12 08:30:19  -115.046623c -2.74  -2.16
iter:  13 08:31:20  -114.906405  -3.15  -2.29
iter:  14 08:32:22  -114.901198c -3.09  -2.46
iter:  15 08:33:23  -114.781654c -3.88  -2.50
iter:  16 08:34:25  -114.756672c -3.71  -2.71
iter:  17 08:35:26  -114.750053c -4.07  -2.94
iter:  18 08:36:29  -114.750292c -4.25  -3.08
iter:  19 08:37:30  -114.748563c -5.05  -3.19
iter:  20 08:38:32  -114.750827c -5.02  -3.25
iter:  21 08:39:35  -114.748220c -5.29  -3.30
iter:  22 08:40:37  -114.748610c -5.41  -3.46
iter:  23 08:41:39  -114.748313c -5.83  -3.62
iter:  24 08:42:41  -114.748208c -6.29  -3.73
iter:  25 08:43:44  -114.748052c -5.68  -3.84
iter:  26 08:44:45  -114.747867c -6.71  -4.11c
iter:  27 08:45:48  -114.748027c -6.93  -4.06c
iter:  28 08:46:43  -114.747970c -7.09  -4.20c
iter:  29 08:47:46  -114.748060c -6.73  -4.27c
iter:  30 08:48:51  -114.748043c -7.31  -4.42c
iter:  31 08:49:53  -114.748041c -7.51c -4.46c

Converged after 31 iterations.

Dipole moment: (-5.972824, -0.010070, 0.056606) |e|*Ang

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

Kinetic:       -179.350076
Potential:      +11.357120
External:        +0.000000
XC:             +57.293214
Entropy (-ST):   -2.209285
Local:           -2.943657
--------------------------
Free energy:   -115.852684
Extrapolated:  -114.748041

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48757    1.40361
  0   299     -0.44681    1.22044
  0   300     -0.42665    1.12274
  0   301     -0.40998    1.03999

  1   298     -0.44132    1.19418
  1   299     -0.43506    1.16388
  1   300     -0.37854    0.88334
  1   301     -0.34106    0.70448


Fermi level: -0.40198

No gap

Forces in eV/Ang:
  0 Pd    0.28672   -0.00069    0.00551
  1 Pd    0.09258   -0.09768    0.22294
  2 Pd    0.29690   -0.15049    0.02163
  3 Pd   -0.12448   -0.00225   -0.17829
  4 Pd    0.25389    0.00302    0.04138
  5 Pd    0.13744    0.00501   -0.12252
  6 Au    0.00113   -0.17407    0.30698
  7 Pd    0.01408   -0.12334    0.21951
  8 Pd    0.00077   -0.11812   -0.09671
  9 Pd    0.12429    0.00515   -0.11955
 10 Au    0.24232    0.00410   -0.36989
 11 Pd    0.08143    0.09203    0.19358
 12 Pd    0.41578    0.13886   -0.08306
 13 Pd    0.27342    0.00517   -0.04931
 14 Au    0.16611   -0.00153   -0.13849
 15 Pd    0.00132   -0.00411    0.01155
 16 Pd    0.12344    0.12283    0.36628
 17 Pd    0.25257    0.12796    0.19516
 18 Pd   -0.00772    0.13269   -0.08508
 19 Pd   -0.01128   -0.00635   -0.22839
 20 Pd   -0.29195    0.00536   -0.01217
 21 Au   -0.12904    0.05700   -0.48872
 22 Pd   -0.30010    0.23729   -0.07124
 23 Au    0.16678    0.16667   -0.09904
 24 Au   -0.35586    0.17732    0.18422
 25 Pd   -0.12739    0.12983    0.04126
 26 Pd   -0.00892    0.11267    0.22343
 27 Pd   -0.00499   -0.00419    0.38129
 28 Pd    0.00753    0.00799   -0.22600
 29 Pd   -0.12307    0.00753   -0.10343
 30 Pd   -0.15325   -0.00188    0.12659
 31 Au   -0.12552   -0.05748   -0.52666
 32 Pd   -0.42250   -0.24341   -0.18235
 33 Pd   -0.26671   -0.12105    0.04779
 34 Pd   -0.13821   -0.13963    0.04853
 35 Au    0.00782   -0.18246    0.20941
 36 Pd   -0.12239   -0.10724    0.34603
 37 Pd   -0.24363    0.01473    0.36123
 38 Pd    0.01002   -0.01023   -0.21468
 39 Pd    0.01161   -0.00745   -0.21402

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.016882   -0.000069   10.000551    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002915    1.995680   10.022294    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017900    1.990399   12.007611    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981210   -0.000225   11.987619    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.013599    0.000302   14.015034    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007401    2.005949   13.998644    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988323    1.988041   16.047042    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995066   -0.012334   16.038294    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988286   -0.011812   18.012120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006087    2.005963   18.009836    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.012442    4.011306    9.963011    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001800    6.025547   10.019358    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.029788    6.030229   11.997142    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.020999    4.011413   12.000517    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.004821    4.010743   13.997047    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993790    6.015932   14.012051    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000554    6.028626   16.052972    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.018914    4.023692   16.035860    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987438    4.024165   18.013283    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992530    6.015709   17.998952    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.969910    0.000536    9.998783    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.969858    2.011148    9.951128    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.969096    2.029177   11.998324    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.999440    0.016667   11.995544    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.963519    0.017732   14.029318    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970023    2.018431   14.015021    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998213    2.016715   16.038687    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982263   -0.000419   16.054473    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999858    0.000799   17.999192    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.970455    2.006200   18.011448    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983780    4.010708   10.012659    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.970210    6.010596    9.947334    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.956856    5.992003   11.987212    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.956091    3.998791   12.010227    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985285    3.996933   14.015748    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.983544    5.998098   14.031836    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986867    6.005619   16.050947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.958399    4.012369   16.052467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000108    4.009873   18.000324    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983923    6.015599   18.000390    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:51:27  -132.132476  -1.32
iter:   2 08:52:29  -218.413953  -0.68  -1.59
iter:   3 08:53:32  -125.518222  -1.39  -1.21
iter:   4 08:54:34  -116.134091  -1.84  -1.82
iter:   5 08:55:37  -115.312782  -2.58  -2.22
iter:   6 08:56:40  -115.025465  -2.80  -2.39
iter:   7 08:57:42  -115.060388c -3.33  -2.60
iter:   8 08:58:45  -114.991478c -3.95  -2.55
iter:   9 08:59:47  -114.948346c -3.59  -2.68
iter:  10 09:00:50  -114.943977c -4.16  -2.97
iter:  11 09:01:53  -114.940740c -4.62  -3.05
iter:  12 09:02:56  -114.938369c -4.61  -3.14
iter:  13 09:03:59  -114.938811c -4.82  -3.28
iter:  14 09:05:01  -114.949098c -4.93  -3.40
iter:  15 09:06:05  -114.938835c -5.24  -3.18
iter:  16 09:07:08  -114.938083c -5.29  -3.46
iter:  17 09:08:12  -114.938286c -5.46  -3.74
iter:  18 09:09:14  -114.938141c -5.98  -3.82
iter:  19 09:10:18  -114.938077c -6.23  -3.90
iter:  20 09:11:21  -114.937830c -6.19  -3.98
iter:  21 09:12:23  -114.938643c -6.58  -4.07c
iter:  22 09:13:27  -114.937847c -6.35  -3.86
iter:  23 09:14:29  -114.937905c -6.79  -4.15c
iter:  24 09:15:34  -114.937954c -6.76  -4.31c
iter:  25 09:16:37  -114.937972c -7.16  -4.58c
iter:  26 09:17:42  -114.937973c -7.25  -4.64c
iter:  27 09:18:44  -114.937820c -7.41c -4.67c

Converged after 27 iterations.

Dipole moment: (-8.338541, -0.506702, 0.063959) |e|*Ang

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

Kinetic:       -184.972759
Potential:      +16.335811
External:        +0.000000
XC:             +57.771102
Entropy (-ST):   -2.222141
Local:           -2.960904
--------------------------
Free energy:   -116.048891
Extrapolated:  -114.937820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48019    1.35805
  0   299     -0.45434    1.24060
  0   300     -0.42737    1.11010
  0   301     -0.40683    1.00786

  1   298     -0.44139    1.17873
  1   299     -0.43339    1.13972
  1   300     -0.38545    0.90129
  1   301     -0.35167    0.73829


Fermi level: -0.40526

No gap

Forces in eV/Ang:
  0 Pd    0.08766    0.00371   -0.08757
  1 Pd    0.04118   -0.03531    0.01681
  2 Pd    0.00512    0.07235   -0.07944
  3 Pd    0.06169    0.00284    0.01596
  4 Pd    0.01674   -0.00925    0.10642
  5 Pd   -0.05439    0.05334    0.11766
  6 Au    0.03696    0.08790   -0.04235
  7 Pd    0.00611    0.00223    0.08013
  8 Pd    0.02113   -0.06350    0.11369
  9 Pd    0.07182    0.01165    0.00909
 10 Au    0.06398   -0.00900   -0.10608
 11 Pd    0.03500    0.03452   -0.05022
 12 Pd   -0.04887   -0.04437   -0.09150
 13 Pd   -0.05836   -0.00781   -0.02549
 14 Au    0.03833   -0.05189    0.09127
 15 Pd    0.02756   -0.01372    0.09543
 16 Pd    0.01304   -0.04396   -0.00634
 17 Pd   -0.04958   -0.02869   -0.01000
 18 Pd    0.01464    0.04847   -0.01854
 19 Pd    0.00470   -0.00829    0.04111
 20 Pd   -0.08827    0.00741    0.03078
 21 Au   -0.03107    0.03562   -0.22947
 22 Pd    0.02949   -0.06725   -0.06172
 23 Au   -0.10311   -0.06388   -0.01527
 24 Au    0.08824   -0.07122   -0.00775
 25 Pd   -0.00320    0.00298    0.08529
 26 Pd   -0.02586   -0.00441    0.03827
 27 Pd   -0.05629   -0.02723   -0.02817
 28 Pd   -0.01500    0.01164   -0.03361
 29 Pd   -0.07209    0.01277    0.06292
 30 Pd   -0.07127   -0.01030   -0.07497
 31 Au   -0.03051   -0.01155   -0.15778
 32 Pd    0.07521    0.09387    0.03718
 33 Pd    0.05142    0.00596   -0.11912
 34 Pd   -0.04108    0.00793    0.11579
 35 Au   -0.06855    0.08447    0.01794
 36 Pd    0.00064    0.03288   -0.00017
 37 Pd    0.05064   -0.02171    0.02857
 38 Pd   -0.01525   -0.01177    0.07841
 39 Pd   -0.00260   -0.00706   -0.00558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.028772    0.000297    9.991788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008052    1.991080   10.026366    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.021583    1.996082   11.999838    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986096    0.000037   11.987325    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.017993   -0.000598   14.026197    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003388    2.011376   14.009191    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992059    1.995040   16.046050    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995832   -0.013426   16.048709    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990423   -0.019469   18.022543    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014648    2.007192   18.009476    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.021472    4.010442    9.948379    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006195    6.030006   10.016364    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.029300    6.027241   11.987039    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018036    4.010682   11.997423    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.010454    4.005500   14.004765    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996580    6.014505   14.021788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003185    6.025508   16.056241    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.016614    4.022166   16.036934    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988830    4.030463   18.010508    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992883    6.014806   18.000657    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.957903    0.001341   10.001754    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.965351    2.015345    9.922797    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.968865    2.024934   11.991346    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.990832    0.012010   11.992948    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.968613    0.012448   14.030502    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968341    2.020116   14.024054    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995513    2.017473   16.044925    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.976539   -0.003207   16.055703    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998427    0.002057   17.993394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.961880    2.007567   18.016684    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.974965    4.009650   10.006457    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.965797    6.008819    9.925820    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.959926    5.998863   11.989013    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.958427    3.998100   11.998736    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.979672    3.996243   14.027931    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.976721    6.004662   14.035878    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985626    6.007788   16.054621    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.960902    4.010338   16.059199    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998678    4.008578   18.005933    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983785    6.014808   17.997545    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:20:18  -118.465964  -2.33
iter:   2 09:21:20  -150.663769  -1.38  -1.94
iter:   3 09:22:23  -118.509123  -2.03  -1.48
iter:   4 09:23:25  -115.102943  -2.42  -2.02
iter:   5 09:24:27  -115.004208  -3.38  -2.67
iter:   6 09:25:29  -114.979041c -3.83  -2.86
iter:   7 09:26:31  -114.971986c -4.36  -3.03
iter:   8 09:27:34  -114.977167c -4.52  -3.18
iter:   9 09:28:36  -114.966344c -4.76  -3.09
iter:  10 09:29:39  -114.965419c -5.28  -3.49
iter:  11 09:30:41  -114.965463c -5.63  -3.60
iter:  12 09:31:43  -114.964739c -5.71  -3.68
iter:  13 09:32:46  -114.964812c -5.82  -3.77
iter:  14 09:33:47  -114.964272c -6.18  -3.98
iter:  15 09:34:50  -114.964699c -6.17  -3.83
iter:  16 09:35:52  -114.964304c -6.35  -4.09c
iter:  17 09:36:54  -114.964321c -6.76  -4.31c
iter:  18 09:37:56  -114.964454c -6.83  -4.42c
iter:  19 09:38:58  -114.964339c -7.33  -4.45c
iter:  20 09:40:01  -114.964389c -7.45c -4.67c

Converged after 20 iterations.

Dipole moment: (-8.927883, 0.395933, 0.067264) |e|*Ang

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

Kinetic:       -187.762803
Potential:      +18.644138
External:        +0.000000
XC:             +58.216008
Entropy (-ST):   -2.220263
Local:           -2.951600
--------------------------
Free energy:   -116.074520
Extrapolated:  -114.964389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48069    1.35259
  0   299     -0.45687    1.24426
  0   300     -0.42871    1.10810
  0   301     -0.40897    1.00981

  1   298     -0.44356    1.18075
  1   299     -0.43428    1.13552
  1   300     -0.39019    0.91614
  1   301     -0.35503    0.74580


Fermi level: -0.40701

No gap

Forces in eV/Ang:
  0 Pd    0.00865    0.01185   -0.02566
  1 Pd    0.01612   -0.01119   -0.02420
  2 Pd   -0.07453   -0.00768   -0.04901
  3 Pd   -0.01258   -0.00545    0.09218
  4 Pd   -0.01425   -0.00959    0.00664
  5 Pd    0.02713   -0.03406    0.03368
  6 Au   -0.02187   -0.02900    0.08419
  7 Pd   -0.00796    0.01773    0.03245
  8 Pd   -0.00430   -0.00500    0.04934
  9 Pd    0.01822    0.01281    0.02917
 10 Au    0.03100   -0.00303   -0.08737
 11 Pd    0.02796    0.00770   -0.04084
 12 Pd   -0.06473   -0.01841   -0.02279
 13 Pd   -0.01097    0.02330    0.00972
 14 Au   -0.06595    0.05639   -0.01054
 15 Pd   -0.00554   -0.00226    0.02299
 16 Pd   -0.01688   -0.00987   -0.02314
 17 Pd   -0.00728    0.00170    0.04480
 18 Pd    0.01569    0.01372    0.01472
 19 Pd    0.01566   -0.01984    0.05567
 20 Pd   -0.01334    0.00032   -0.01282
 21 Au   -0.00531   -0.01189   -0.11622
 22 Pd    0.06279   -0.00587    0.01621
 23 Au    0.04090    0.02192   -0.08281
 24 Au   -0.01075    0.03370    0.01432
 25 Pd   -0.00098   -0.00131    0.00282
 26 Pd   -0.00578   -0.01202   -0.00205
 27 Pd    0.02899    0.02512    0.01613
 28 Pd   -0.00262   -0.00288    0.01737
 29 Pd   -0.01246   -0.00742    0.03335
 30 Pd   -0.04618    0.01026   -0.03944
 31 Au   -0.01804    0.00403   -0.08948
 32 Pd    0.05222   -0.01279    0.01159
 33 Pd    0.03184    0.00698   -0.05972
 34 Pd    0.01637    0.00404    0.01556
 35 Au    0.04110   -0.04577   -0.01500
 36 Pd    0.00070   -0.01298    0.02307
 37 Pd    0.01776    0.00514   -0.00060
 38 Pd   -0.01556    0.01229    0.06571
 39 Pd   -0.01036   -0.00096    0.01263

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.036123    0.001976    9.984512    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012721    1.987271   10.025764    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014583    1.997287   11.990080    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986383   -0.000544   11.998461    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.018895   -0.002226   14.032274    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005395    2.009529   14.017981    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990982    1.994060   16.057198    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995207   -0.012006   16.058235    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990855   -0.023945   18.033348    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.021243    2.009404   18.012702    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.030242    4.009672    9.929490    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012005    6.033288   10.010318    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.021971    6.023908   11.979268    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.016039    4.013335   11.997109    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.005080    4.010291   14.006570    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997156    6.013551   14.029218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002579    6.023161   16.055805    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.015335    4.022041   16.043689    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991449    4.035471   18.010879    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995013    6.011843   18.007909    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.949884    0.001765   10.001445    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.962249    2.015910    9.893617    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.975939    2.022900   11.990020    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.992573    0.013139   11.980912    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.968584    0.014822   14.033386    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967090    2.021084   14.028667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.993513    2.016599   16.048145    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.977603   -0.001290   16.059387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997458    0.002288   17.992326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.956017    2.007268   18.023052    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.964603    4.010470    9.998932    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.961122    6.008359    9.903072    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.966821    5.999697   11.990809    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.962819    3.998337   11.985981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.978804    3.996053   14.035636    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.978862    6.001319   14.036398    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.984806    6.006826   16.060212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.963637    4.010105   16.063212    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996065    4.009526   18.016294    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982432    6.014302   17.997257    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:41:34  -116.507341  -2.53
iter:   2 09:42:37  -134.051626  -1.71  -2.11
iter:   3 09:43:38  -116.331620  -2.26  -1.63
iter:   4 09:44:41  -115.022352  -2.79  -2.23
iter:   5 09:45:43  -114.997423  -3.72  -2.90
iter:   6 09:46:47  -114.989230c -4.11  -3.02
iter:   7 09:47:50  -114.986088c -4.96  -3.21
iter:   8 09:48:54  -114.983906c -4.74  -3.26
iter:   9 09:49:57  -114.982082c -5.17  -3.38
iter:  10 09:50:59  -114.981338c -5.68  -3.56
iter:  11 09:52:02  -114.981595c -5.61  -3.68
iter:  12 09:53:05  -114.980637c -5.72  -3.79
iter:  13 09:54:09  -114.980961c -6.28  -3.81
iter:  14 09:55:11  -114.980552c -6.57  -4.07c
iter:  15 09:56:14  -114.980411c -6.21  -4.10c
iter:  16 09:57:15  -114.980453c -6.84  -4.28c
iter:  17 09:58:18  -114.980360c -6.75  -4.32c
iter:  18 09:59:22  -114.980311c -7.09  -4.54c
iter:  19 10:00:25  -114.980320c -7.53c -4.71c

Converged after 19 iterations.

Dipole moment: (-9.071512, 0.278413, 0.070649) |e|*Ang

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

Kinetic:       -191.284420
Potential:      +21.566621
External:        +0.000000
XC:             +58.806035
Entropy (-ST):   -2.217458
Local:           -2.959827
--------------------------
Free energy:   -116.089049
Extrapolated:  -114.980320

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48337    1.35060
  0   299     -0.45982    1.24340
  0   300     -0.43225    1.11008
  0   301     -0.41351    1.01682

  1   298     -0.44833    1.18868
  1   299     -0.43774    1.13711
  1   300     -0.39657    0.93225
  1   301     -0.35810    0.74549


Fermi level: -0.41014

No gap

Forces in eV/Ang:
  0 Pd    0.00235   -0.00132   -0.00902
  1 Pd    0.00113   -0.00363   -0.00736
  2 Pd   -0.03569    0.00498   -0.00454
  3 Pd   -0.03807   -0.01267    0.04390
  4 Pd   -0.03616    0.00940   -0.03009
  5 Pd   -0.02916    0.01158   -0.01810
  6 Au   -0.01724   -0.02201    0.04906
  7 Pd   -0.01758   -0.00624    0.01105
  8 Pd   -0.00668   -0.00296    0.02941
  9 Pd   -0.00672    0.00702    0.05063
 10 Au    0.01026    0.00313   -0.04990
 11 Pd    0.00393    0.00908   -0.00213
 12 Pd   -0.02319    0.00275   -0.02984
 13 Pd   -0.00414    0.00112    0.02549
 14 Au   -0.00918   -0.02879   -0.03209
 15 Pd   -0.00719   -0.00090   -0.01508
 16 Pd   -0.00434    0.02423    0.01438
 17 Pd   -0.00787   -0.00230    0.01991
 18 Pd    0.00221   -0.00002    0.04088
 19 Pd    0.00281   -0.00459    0.04933
 20 Pd    0.01393   -0.00270   -0.01783
 21 Au   -0.00651   -0.00514   -0.04647
 22 Pd    0.03881    0.03276    0.01503
 23 Au    0.04338    0.01566   -0.04551
 24 Au    0.02747   -0.00556    0.01172
 25 Pd    0.02112   -0.00484   -0.02809
 26 Pd    0.01918    0.01014    0.00733
 27 Pd    0.02676    0.00531    0.00500
 28 Pd    0.00608   -0.00884    0.04404
 29 Pd    0.00006   -0.00010    0.03095
 30 Pd   -0.01285    0.00433   -0.01238
 31 Au   -0.00627    0.00258   -0.03826
 32 Pd    0.02726   -0.02584    0.00035
 33 Pd    0.00285   -0.00833   -0.05835
 34 Pd    0.02751    0.00126   -0.03321
 35 Au   -0.00256    0.00743   -0.02948
 36 Pd    0.01285   -0.00646    0.00022
 37 Pd   -0.01573   -0.00763    0.01296
 38 Pd    0.00604    0.00859    0.04386
 39 Pd   -0.00471    0.00078    0.02622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.043019    0.002645    9.977550    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.016400    1.983732   10.025458    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.006778    1.999922   11.982908    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981653   -0.002744   12.010395    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.014874   -0.001733   14.033148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000874    2.011801   14.021758    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988681    1.991737   16.070088    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992349   -0.012663   16.067116    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990530   -0.028449   18.045513    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025447    2.011847   18.021998    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.038322    4.009593    9.908991    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.016472    6.037399   10.006538    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.015034    6.022135   11.968424    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.013905    4.014582   12.000178    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.002592    4.006747   14.004171    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996977    6.012613   14.032717    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002331    6.025181   16.058885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.013100    4.021332   16.050372    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.993360    4.039437   18.016739    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996532    6.009507   18.019327    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.945197    0.001740    9.999217    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.958591    2.016425    9.865417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.985106    2.026206   11.990014    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.998211    0.015100   11.967422    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.973893    0.013893   14.036984    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969327    2.021271   14.028650    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.994920    2.018036   16.052467    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980906   -0.000236   16.062445    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997613    0.001321   17.997182    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.951109    2.007449   18.032108    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.955479    4.011276    9.992027    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.956790    6.008080    9.880813    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.974817    5.997547   11.992030    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.965728    3.996896   11.968068    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.981260    3.995905   14.037037    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.977812    6.002394   14.033131    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986058    6.005820   16.063987    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.962907    4.008314   16.068999    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.995444    4.010998   18.029271    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981031    6.013989   18.000408    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:02:00  -115.835949  -2.52
iter:   2 10:03:03  -122.206430  -2.13  -2.22
iter:   3 10:04:05  -115.495106  -2.45  -1.84
iter:   4 10:05:07  -115.020287  -3.31  -2.44
iter:   5 10:06:10  -115.008587  -3.93  -2.99
iter:   6 10:07:12  -114.995446c -4.51  -2.99
iter:   7 10:08:15  -114.991555c -4.77  -3.28
iter:   8 10:09:19  -114.990585c -4.96  -3.44
iter:   9 10:10:22  -114.990082c -5.48  -3.57
iter:  10 10:11:24  -114.989938c -5.55  -3.73
iter:  11 10:12:27  -114.990166c -6.09  -3.70
iter:  12 10:13:29  -114.989619c -6.22  -3.91
iter:  13 10:14:29  -114.989507c -6.00  -3.95
iter:  14 10:15:29  -114.989423c -6.76  -4.24c
iter:  15 10:16:30  -114.989508c -6.79  -4.26c
iter:  16 10:17:29  -114.989468c -7.07  -4.42c
iter:  17 10:18:28  -114.989368c -7.30  -4.59c
iter:  18 10:19:27  -114.989480c -7.36  -4.56c
iter:  19 10:20:26  -114.989434c -7.77c -4.69c

Converged after 19 iterations.

Dipole moment: (-8.978856, 0.511675, 0.074093) |e|*Ang

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

Kinetic:       -195.461324
Potential:      +25.050183
External:        +0.000000
XC:             +59.503605
Entropy (-ST):   -2.214635
Local:           -2.974581
--------------------------
Free energy:   -116.096752
Extrapolated:  -114.989434

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48628    1.35030
  0   299     -0.46227    1.24090
  0   300     -0.43686    1.11812
  0   301     -0.41834    1.02608

  1   298     -0.45349    1.19913
  1   299     -0.44177    1.14229
  1   300     -0.40248    0.94685
  1   301     -0.35974    0.73925


Fermi level: -0.41312

No gap

Forces in eV/Ang:
  0 Pd   -0.00557    0.00146   -0.00510
  1 Pd   -0.01022    0.00394    0.02401
  2 Pd    0.00163    0.00964   -0.01931
  3 Pd   -0.00242    0.00462   -0.00405
  4 Pd   -0.02534    0.01310   -0.02625
  5 Pd    0.00466   -0.01684   -0.02388
  6 Au   -0.00272   -0.00590    0.01785
  7 Pd    0.00468   -0.00084   -0.01778
  8 Pd   -0.00890    0.00453    0.01295
  9 Pd   -0.01686   -0.00196    0.03382
 10 Au   -0.00246    0.00154   -0.00712
 11 Pd   -0.00842   -0.00121    0.03156
 12 Pd    0.00205   -0.01566   -0.01303
 13 Pd    0.00096   -0.00182   -0.00629
 14 Au   -0.02151    0.00529   -0.00835
 15 Pd   -0.01469   -0.00211   -0.02451
 16 Pd   -0.00626    0.00213    0.00829
 17 Pd    0.00552    0.00445    0.00164
 18 Pd   -0.01069   -0.00746    0.03679
 19 Pd    0.00278    0.00256    0.01840
 20 Pd    0.02581    0.00061    0.00774
 21 Au    0.00164   -0.00033    0.00705
 22 Pd   -0.00625    0.00701    0.00737
 23 Au    0.00488    0.01117   -0.02825
 24 Au   -0.01036    0.02289   -0.00384
 25 Pd    0.01579   -0.00329   -0.02885
 26 Pd    0.00237    0.00199    0.00150
 27 Pd    0.00785   -0.00202    0.01606
 28 Pd    0.01004   -0.00937    0.03035
 29 Pd    0.01094   -0.00215    0.02222
 30 Pd    0.00643    0.00095    0.00355
 31 Au    0.00354   -0.00139    0.00101
 32 Pd   -0.00900   -0.01092   -0.02453
 33 Pd    0.00802    0.00154   -0.03416
 34 Pd    0.02025   -0.00451   -0.03379
 35 Au    0.02810   -0.02232   -0.01947
 36 Pd   -0.00180   -0.00838    0.00249
 37 Pd   -0.00620    0.00719   -0.00222
 38 Pd    0.00946    0.00937    0.00922
 39 Pd   -0.00118    0.00174    0.02439

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.239    16.239   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.818    91.818   1.2% |
Hamiltonian:                                12.607     0.072   0.0% |
 Atomic:                                     2.084     1.086   0.0% |
  XC Correction:                             0.998     0.998   0.0% |
 Calculate atomic Hamiltonians:              6.705     6.705   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 3.683     3.683   0.0% |
LCAO initialization:                        86.733     0.504   0.0% |
 LCAO eigensolver:                           8.170     0.002   0.0% |
  Calculate projections:                     0.075     0.075   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.356     0.356   0.0% |
  Potential matrix:                          7.638     7.638   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              75.982    75.982   1.0% |
 Set positions (LCAO WFS):                   2.078     0.421   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.133     1.133   0.0% |
  ST tci:                                    0.406     0.406   0.0% |
  mktci:                                     0.115     0.115   0.0% |
PWDescriptor:                                0.647     0.647   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                7194.469   107.391   1.4% ||
 Davidson:                                6336.581  1388.566  18.7% |------|
  Apply H:                                 488.076   478.960   6.4% |--|
   HMM T:                                    9.116     9.116   0.1% |
  Subspace diag:                          1050.655     0.032   0.0% |
   calc_h_matrix:                          713.929   206.922   2.8% ||
    Apply H:                               507.007   497.251   6.7% |--|
     HMM T:                                  9.756     9.756   0.1% |
   diagonalize:                             16.818    16.818   0.2% |
   rotate_psi:                             319.876   319.876   4.3% |-|
  calc. matrices:                         2269.390  1289.139  17.3% |------|
   Apply H:                                980.250   961.905  12.9% |----|
    HMM T:                                  18.346    18.346   0.2% |
  diagonalize:                             515.684   515.684   6.9% |--|
  rotate_psi:                              624.209   624.209   8.4% |--|
 Density:                                  444.968     0.007   0.0% |
  Atomic density matrices:                   1.610     1.610   0.0% |
  Mix:                                     177.532   177.532   2.4% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          265.683   265.676   3.6% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              279.593     1.544   0.0% |
  Atomic:                                   45.538    22.187   0.3% |
   XC Correction:                           23.350    23.350   0.3% |
  Calculate atomic Hamiltonians:           149.696   149.696   2.0% ||
  Communicate:                               0.338     0.338   0.0% |
  Poisson:                                   1.309     1.309   0.0% |
  XC 3D grid:                               81.168    81.168   1.1% |
 Orthonormalize:                            25.937     0.002   0.0% |
  calc_s_matrix:                             4.484     4.484   0.1% |
  inverse-cholesky:                          0.321     0.321   0.0% |
  projections:                              14.067    14.067   0.2% |
  rotate_psi_s:                              7.062     7.062   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      39.465    39.465   0.5% |
-------------------------------------------------------------------
Total:                                              7442.004 100.0%

Memory usage: 1007.28 MiB
Date: Mon Mar 27 10:20:44 2023
