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

User:   lacmarco@node039.cluster
Date:   Mon Mar 27 08:18:19 2023
Arch:   x86_64
Pid:    90430
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: 184.52 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      AuPd      |  
 |    |Pd Au     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   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 Au     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 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 08:20:10  -148.144134
iter:   2 08:20:57  -143.030847  -1.28  -1.21
iter:   3 08:21:41  -150.281090  -1.50  -1.25
iter:   4 08:22:24  -134.350318  -1.49  -1.22
iter:   5 08:23:09  -123.277800  -0.65  -1.31
iter:   6 08:23:54  -120.583961  -1.48  -1.67
iter:   7 08:24:36  -117.786498  -2.21  -1.80
iter:   8 08:25:20  -116.566229  -1.81  -1.84
iter:   9 08:26:05  -116.190406  -2.45  -1.94
iter:  10 08:26:50  -115.147516  -2.39  -1.96
iter:  11 08:27:34  -115.053457  -2.82  -2.13
iter:  12 08:28:18  -114.907119c -3.34  -2.25
iter:  13 08:29:03  -114.714918  -3.09  -2.31
iter:  14 08:29:47  -114.868080c -2.85  -2.43
iter:  15 08:30:31  -114.691241c -3.18  -2.42
iter:  16 08:31:14  -114.552735  -3.81  -2.52
iter:  17 08:32:00  -114.540484c -4.29  -2.79
iter:  18 08:32:44  -114.533116c -4.07  -2.86
iter:  19 08:33:29  -114.537988c -4.48  -2.94
iter:  20 08:34:14  -114.534632c -4.43  -2.96
iter:  21 08:34:59  -114.534218c -4.91  -3.15
iter:  22 08:35:45  -114.531539c -5.47  -3.34
iter:  23 08:36:28  -114.530505c -5.03  -3.54
iter:  24 08:37:13  -114.529379c -5.59  -3.72
iter:  25 08:37:59  -114.530484c -6.19  -3.88
iter:  26 08:38:45  -114.529725c -6.11  -3.81
iter:  27 08:39:21  -114.529651c -6.40  -4.20c
iter:  28 08:39:53  -114.529827c -6.99  -4.26c
iter:  29 08:40:25  -114.529803c -7.25  -4.37c
iter:  30 08:40:56  -114.529837c -7.01  -4.43c
iter:  31 08:41:28  -114.529805c -7.72c -4.58c

Converged after 31 iterations.

Dipole moment: (-3.158518, -0.088880, -0.045341) |e|*Ang

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

Kinetic:       -176.844012
Potential:       +9.953959
External:        +0.000000
XC:             +56.400061
Entropy (-ST):   -2.173626
Local:           -2.953000
--------------------------
Free energy:   -115.616618
Extrapolated:  -114.529805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48782    1.46318
  0   299     -0.44104    1.26124
  0   300     -0.41727    1.14752
  0   301     -0.39071    1.01576

  1   298     -0.43080    1.21294
  1   299     -0.41510    1.13686
  1   300     -0.38652    0.99482
  1   301     -0.35849    0.85570


Fermi level: -0.38755

No gap

Forces in eV/Ang:
  0 Pd    0.01371   -0.00850    0.23456
  1 Pd   -0.00205   -0.14002    0.11100
  2 Pd   -0.11035   -0.11117   -0.12921
  3 Pd   -0.10376    0.11837   -0.10966
  4 Pd    0.13621   -0.12423   -0.33310
  5 Pd   -0.01285   -0.25489   -0.31821
  6 Au    0.00133   -0.00010   -0.24376
  7 Pd    0.17300   -0.23397   -0.04023
  8 Au    0.19097   -0.17289    0.67203
  9 Pd    0.14014   -0.12975    0.24476
 10 Pd   -0.13453    0.00923    0.09864
 11 Pd   -0.13543    0.13199   -0.03189
 12 Pd   -0.11646    0.11902   -0.08235
 13 Au   -0.15799   -0.16924   -0.15836
 14 Pd   -0.26114    0.11683   -0.18741
 15 Pd   -0.13995    0.27279    0.11772
 16 Pd   -0.00019    0.00131   -0.15496
 17 Au    0.23327    0.33270   -0.02239
 18 Au   -0.19382    0.17418    0.66292
 19 Pd    0.14432    0.13866   -0.01336
 20 Pd   -0.01145    0.12945    0.09550
 21 Pd    0.00326    0.01212    0.24780
 22 Pd    0.11818   -0.11693   -0.12928
 23 Pd    0.10296    0.11426   -0.10757
 24 Pd   -0.12782   -0.00298   -0.14475
 25 Pd    0.00753    0.12875   -0.46607
 26 Au    0.00007    0.00100    0.12908
 27 Au   -0.23332   -0.33470   -0.05483
 28 Pd   -0.14108   -0.12040    0.01785
 29 Pd   -0.14182    0.12471    0.25123
 30 Pd    0.13285   -0.12460   -0.03482
 31 Pd    0.14019   -0.01004    0.09948
 32 Au    0.16587    0.16760   -0.12839
 33 Pd    0.10132   -0.11900   -0.10923
 34 Pd    0.25666    0.00173    0.00636
 35 Pd    0.14109   -0.13777   -0.03022
 36 Pd   -0.00004   -0.00204    0.07354
 37 Pd   -0.16888    0.23209   -0.04154
 38 Pd    0.14697    0.12143    0.01213
 39 Pd   -0.14591   -0.13514   -0.00805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989580   -0.000850   10.023456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993452    1.991445   10.011100    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977174    1.994330   11.992526    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983281    0.011837   11.994481    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001830   -0.012423   13.977584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992372    1.979959   13.979074    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988343    2.005437   15.991966    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010956   -0.023397   16.012319    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.007306   -0.017289   18.088992    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007670    1.992472   18.046265    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974756    4.011817   10.009864    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.980113    6.029541    9.996811    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976563    6.028244   11.997212    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.977857    3.993971   11.989612    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962095    4.022578   13.992153    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979662    6.043621   14.022667    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988190    6.016473   16.000846    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.016983    4.044165   16.014103    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.968827    4.028312   18.088082    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008088    6.030209   18.020453    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.997959    0.012945   10.009550    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983088    2.006660   10.024780    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.010921    1.993754   11.992519    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993058    0.011426   11.994690    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986322   -0.000298   13.996420    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983515    2.018323   13.964288    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999111    2.005548   16.029251    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.959429   -0.033470   16.010860    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.984996   -0.012040   18.023574    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.968580    2.017919   18.046912    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.012389    3.998434    9.996518    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.996781    6.015339   10.009948    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.015691    6.033102   11.992608    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.992893    3.998995   11.994524    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.024769    4.011068   14.011531    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.996871    6.002565   14.007873    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999099    6.016138   16.023696    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.965874    4.034104   16.012188    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.013801    4.023038   18.023002    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.968170    6.002828   18.020985    ( 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 08:42:32  -133.129841  -1.37
iter:   2 08:43:05  -215.564584  -0.66  -1.58
iter:   3 08:43:37  -125.064848  -1.40  -1.21
iter:   4 08:44:10  -115.799653  -1.90  -1.81
iter:   5 08:44:43  -115.062014  -2.53  -2.24
iter:   6 08:45:15  -115.128011  -3.02  -2.40
iter:   7 08:45:47  -114.845970c -3.14  -2.35
iter:   8 08:46:20  -114.763498  -3.96  -2.57
iter:   9 08:46:53  -114.732165c -3.59  -2.74
iter:  10 08:47:26  -114.729296c -4.03  -2.98
iter:  11 08:47:58  -114.728053c -4.78  -3.07
iter:  12 08:48:31  -114.724350c -4.52  -3.12
iter:  13 08:49:03  -114.723720c -4.77  -3.33
iter:  14 08:49:36  -114.726615c -5.40  -3.39
iter:  15 08:50:08  -114.722628c -5.34  -3.38
iter:  16 08:50:41  -114.722449c -5.14  -3.59
iter:  17 08:51:13  -114.722253c -5.75  -3.83
iter:  18 08:51:46  -114.722126c -6.03  -3.90
iter:  19 08:52:18  -114.722133c -6.33  -4.04c
iter:  20 08:52:51  -114.721602c -6.23  -4.12c
iter:  21 08:53:24  -114.722050c -6.72  -3.94
iter:  22 08:53:56  -114.721987c -7.01  -4.24c
iter:  23 08:54:28  -114.722034c -6.89  -4.35c
iter:  24 08:55:01  -114.722044c -6.98  -4.55c
iter:  25 08:55:34  -114.722023c -7.45c -4.66c

Converged after 25 iterations.

Dipole moment: (-2.893121, 2.773968, -0.056014) |e|*Ang

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

Kinetic:       -184.845358
Potential:      +16.913026
External:        +0.000000
XC:             +57.280295
Entropy (-ST):   -2.171408
Local:           -2.984282
--------------------------
Free energy:   -115.807728
Extrapolated:  -114.722023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49030    1.45274
  0   299     -0.44490    1.25533
  0   300     -0.41728    1.12239
  0   301     -0.39171    0.99519

  1   298     -0.43189    1.19361
  1   299     -0.41793    1.12561
  1   300     -0.40320    1.05259
  1   301     -0.36678    0.87122


Fermi level: -0.39268

No gap

Forces in eV/Ang:
  0 Pd   -0.00048   -0.00554    0.03513
  1 Pd   -0.00630   -0.08354   -0.00668
  2 Pd   -0.00737   -0.01142   -0.06845
  3 Pd    0.01881   -0.03916   -0.10224
  4 Pd   -0.05738   -0.00332   -0.05806
  5 Pd    0.02140    0.02233   -0.04970
  6 Au   -0.01603   -0.01794    0.10158
  7 Pd   -0.05262    0.02982    0.04942
  8 Au    0.00374   -0.01528    0.22485
  9 Pd   -0.02051   -0.00232    0.03407
 10 Pd   -0.07901    0.00916   -0.00787
 11 Pd   -0.05621    0.05482    0.01309
 12 Pd    0.00948   -0.00818   -0.04604
 13 Au    0.06415    0.08767    0.01981
 14 Pd    0.02522    0.01582   -0.06185
 15 Pd    0.01597   -0.00808   -0.17184
 16 Pd   -0.01373    0.01157    0.10438
 17 Au   -0.12625   -0.07297    0.02611
 18 Au   -0.01368    0.01653    0.22357
 19 Pd    0.04651    0.03214    0.05454
 20 Pd   -0.00252    0.06520   -0.01362
 21 Pd    0.01055   -0.00022    0.03856
 22 Pd   -0.00883    0.00952   -0.04593
 23 Pd    0.00165   -0.01670   -0.01005
 24 Pd    0.02191    0.01293   -0.09019
 25 Pd   -0.01745   -0.06370   -0.04567
 26 Au    0.01469   -0.01707   -0.02380
 27 Au    0.12359    0.07227    0.02425
 28 Pd   -0.04871   -0.05478    0.08176
 29 Pd    0.02036   -0.00806    0.03573
 30 Pd    0.05653   -0.04004    0.00461
 31 Pd    0.08114   -0.00064   -0.00301
 32 Au   -0.05274   -0.05820   -0.03579
 33 Pd   -0.02405    0.03500   -0.10244
 34 Pd   -0.01720    0.01965   -0.14514
 35 Pd    0.00563    0.00894   -0.12175
 36 Pd    0.01357    0.01118   -0.05287
 37 Pd    0.06171   -0.02045    0.04775
 38 Pd    0.05976    0.05510    0.08143
 39 Pd   -0.04695   -0.02213    0.05463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989704   -0.001559   10.030267    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992744    1.980612   10.011802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974960    1.991668   11.983464    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983984    0.009120   11.982014    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997370   -0.014376   13.967029    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994522    1.979103   13.969615    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986625    2.003495   15.999827    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007484   -0.023174   16.017148    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.010161   -0.021160   18.121937    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007250    1.990556   18.053091    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.964484    4.012927   10.010278    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972295    6.037165    9.997817    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976094    6.028887   11.991176    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.982770    4.001282   11.989723    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961472    4.025788   13.983059    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979593    6.046247   14.005590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986702    6.017740   16.010149    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006320    4.040540   16.016640    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.964860    4.032335   18.120771    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014971    6.035465   18.026182    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.997540    0.021660   10.009302    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984270    2.006792   10.032131    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.011483    1.993284   11.985892    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994558    0.011087   11.992222    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.987051    0.001062   13.984807    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981724    2.013085   13.953368    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.000701    2.003715   16.028332    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.969804   -0.029946   16.012779    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.977917   -0.019511   18.032648    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.968962    2.018648   18.054000    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.020210    3.992504    9.996569    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.007357    6.015140   10.010898    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.012114    6.028958   11.987089    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.991592    4.001254   11.982041    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.026202    4.013216   13.995913    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.999290    6.001764   13.994315    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000567    6.017321   16.018921    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970382    4.034870   16.016819    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.022151    4.030557   18.031966    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.961220    5.998701   18.026790    ( 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 08:56:24  -120.161839  -2.14
iter:   2 08:56:56  -158.640182  -1.21  -1.84
iter:   3 08:57:29  -119.418300  -1.89  -1.42
iter:   4 08:58:01  -115.138575  -2.35  -2.00
iter:   5 08:58:33  -114.820047  -3.06  -2.47
iter:   6 08:59:06  -114.821530  -3.57  -2.76
iter:   7 08:59:40  -114.770384c -4.18  -2.78
iter:   8 09:00:14  -114.767505c -4.41  -3.05
iter:   9 09:00:47  -114.760486c -4.46  -3.08
iter:  10 09:01:20  -114.758328c -4.93  -3.28
iter:  11 09:01:54  -114.757242c -5.44  -3.38
iter:  12 09:02:27  -114.755202c -4.99  -3.48
iter:  13 09:03:00  -114.756112c -5.75  -3.48
iter:  14 09:03:33  -114.754808c -5.88  -3.76
iter:  15 09:04:07  -114.754669c -6.09  -3.73
iter:  16 09:04:41  -114.754624c -6.18  -3.85
iter:  17 09:05:14  -114.754848c -6.17  -4.05c
iter:  18 09:05:48  -114.754824c -6.59  -4.19c
iter:  19 09:06:21  -114.754554c -6.72  -4.31c
iter:  20 09:06:54  -114.754646c -7.19  -4.61c
iter:  21 09:07:28  -114.754476c -7.32  -4.64c
iter:  22 09:08:01  -114.754557c -7.70c -4.68c

Converged after 22 iterations.

Dipole moment: (-2.568083, 2.914774, -0.062207) |e|*Ang

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

Kinetic:       -188.121091
Potential:      +19.664892
External:        +0.000000
XC:             +57.765772
Entropy (-ST):   -2.169708
Local:           -2.979276
--------------------------
Free energy:   -115.839411
Extrapolated:  -114.754557

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49130    1.45032
  0   299     -0.44480    1.24738
  0   300     -0.41749    1.11552
  0   301     -0.39287    0.99294

  1   298     -0.43163    1.18463
  1   299     -0.41960    1.12592
  1   300     -0.41013    1.07910
  1   301     -0.37007    0.87956


Fermi level: -0.39428

No gap

Forces in eV/Ang:
  0 Pd   -0.02238    0.00152   -0.02591
  1 Pd   -0.01570   -0.00561   -0.00792
  2 Pd    0.04046    0.03953   -0.01444
  3 Pd    0.01861   -0.01141   -0.02175
  4 Pd   -0.00247    0.01707    0.00252
  5 Pd   -0.02067    0.00992   -0.00309
  6 Au   -0.00093    0.00009    0.06696
  7 Pd   -0.05437    0.01835   -0.00131
  8 Au   -0.01829   -0.00879    0.13486
  9 Pd   -0.00894    0.01846    0.01156
 10 Pd   -0.00395   -0.00752   -0.01292
 11 Pd   -0.02860    0.01255   -0.01882
 12 Pd    0.01324   -0.02348   -0.02424
 13 Au   -0.00584   -0.00496   -0.07055
 14 Pd    0.00832   -0.02689   -0.01287
 15 Pd   -0.00638    0.00124   -0.02286
 16 Pd    0.00799    0.00533    0.07537
 17 Au   -0.04489   -0.02791    0.02549
 18 Au    0.01470    0.00767    0.12831
 19 Pd    0.02534   -0.01786    0.02765
 20 Pd    0.02703    0.01360   -0.02468
 21 Pd    0.01072   -0.02206   -0.01896
 22 Pd   -0.02644    0.01499   -0.02361
 23 Pd   -0.03781   -0.04253   -0.03116
 24 Pd    0.01802   -0.00293   -0.01642
 25 Pd    0.01141   -0.00353    0.01249
 26 Au    0.00306    0.01505   -0.00871
 27 Au    0.05063    0.02552    0.04263
 28 Pd    0.00348   -0.01745    0.02647
 29 Pd    0.00880   -0.02247    0.02012
 30 Pd    0.01249   -0.01993   -0.01948
 31 Pd    0.02300    0.02827   -0.02371
 32 Au    0.00431    0.00786   -0.09077
 33 Pd   -0.00690    0.01608   -0.02211
 34 Pd   -0.00538   -0.01107   -0.00517
 35 Pd   -0.00465    0.01412   -0.03039
 36 Pd   -0.00234   -0.00210   -0.07623
 37 Pd    0.04633   -0.02820   -0.00260
 38 Pd    0.00233    0.01501    0.01447
 39 Pd   -0.02633    0.02440    0.03715

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986484   -0.001615   10.030055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990155    1.975378   10.011525    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979606    1.996024   11.977555    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986361    0.007250   11.974020    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996373   -0.013224   13.961922    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992060    1.978750   13.964119    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985933    2.002874   16.010911    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999283   -0.021788   16.018287    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.009528   -0.024793   18.156954    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006632    1.991895   18.058543    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.959713    4.012222   10.009086    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964640    6.042337    9.995141    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977208    6.026316   11.985079    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.982539    4.001900   11.978256    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960918    4.023533   13.977019    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977764    6.048956   13.997309    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987408    6.018959   16.023503    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.997551    4.037216   16.021141    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.964576    4.035859   18.154671    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.021886    6.035361   18.032104    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001370    0.027331   10.006118    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.986278    2.003614   10.033214    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.008439    1.994656   11.979409    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.990030    0.005320   11.986105    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.989201    0.001051   13.977674    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982888    2.011631   13.948819    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.001677    2.005369   16.027519    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.979336   -0.027023   16.019440    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.975260   -0.025295   18.039678    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969536    2.016290   18.060855    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.025443    3.986828    9.993464    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.015106    6.019237   10.008274    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.012600    6.029798   11.970944    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.990753    4.003669   11.973990    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.027432    4.012275   13.990073    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.000247    6.002772   13.985158    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000697    6.017382   16.006421    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.977746    4.032325   16.017692    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.026126    4.035998   18.037133    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.954123    6.000171   18.034188    ( 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 09:08:52  -118.337876  -2.34
iter:   2 09:09:25  -148.201174  -1.37  -1.93
iter:   3 09:09:59  -118.264024  -1.99  -1.48
iter:   4 09:10:34  -115.024833  -2.47  -2.05
iter:   5 09:11:08  -114.812766  -3.22  -2.58
iter:   6 09:11:42  -114.818252c -3.73  -2.86
iter:   7 09:12:17  -114.779734c -4.43  -2.86
iter:   8 09:12:51  -114.778771c -4.43  -3.16
iter:   9 09:13:25  -114.772508c -4.66  -3.15
iter:  10 09:14:00  -114.770748c -5.19  -3.39
iter:  11 09:14:34  -114.769592c -5.50  -3.51
iter:  12 09:15:09  -114.768393c -5.32  -3.69
iter:  13 09:15:42  -114.770836c -5.72  -3.65
iter:  14 09:16:17  -114.768424c -5.92  -3.69
iter:  15 09:16:51  -114.768463c -6.32  -3.81
iter:  16 09:17:26  -114.768593c -6.40  -3.95
iter:  17 09:17:59  -114.768827c -6.30  -4.13c
iter:  18 09:18:34  -114.768462c -6.51  -4.13c
iter:  19 09:19:08  -114.768264c -6.91  -4.46c
iter:  20 09:19:42  -114.768298c -7.43c -4.70c

Converged after 20 iterations.

Dipole moment: (-2.269108, 3.190572, -0.066924) |e|*Ang

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

Kinetic:       -191.035022
Potential:      +22.047233
External:        +0.000000
XC:             +58.295878
Entropy (-ST):   -2.168419
Local:           -2.992177
--------------------------
Free energy:   -115.852507
Extrapolated:  -114.768298

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49452    1.45087
  0   299     -0.44627    1.23975
  0   300     -0.41966    1.11103
  0   301     -0.39659    0.99613

  1   298     -0.43473    1.18466
  1   299     -0.42473    1.13596
  1   300     -0.41361    1.08107
  1   301     -0.37426    0.88497


Fermi level: -0.39736

No gap

Forces in eV/Ang:
  0 Pd   -0.01638    0.01520   -0.04546
  1 Pd   -0.01113    0.01107   -0.04810
  2 Pd   -0.00523   -0.00491    0.01785
  3 Pd    0.00271    0.00073    0.01971
  4 Pd   -0.00581    0.01352    0.01985
  5 Pd   -0.01132    0.01421    0.03215
  6 Au    0.00623    0.00640    0.05105
  7 Pd   -0.01413    0.01213    0.01392
  8 Au   -0.00487   -0.00322    0.05043
  9 Pd    0.00286    0.00885   -0.00406
 10 Pd    0.01216   -0.01092   -0.05226
 11 Pd   -0.00420   -0.00481   -0.05426
 12 Pd    0.01178   -0.00607    0.01398
 13 Au    0.01811    0.00847   -0.02345
 14 Pd    0.01741   -0.00861    0.02850
 15 Pd   -0.00473   -0.03148    0.02320
 16 Pd    0.00083   -0.00995    0.03939
 17 Au    0.00039    0.00851    0.01068
 18 Au    0.00583    0.00494    0.03861
 19 Pd    0.01115   -0.02398   -0.00295
 20 Pd    0.01387   -0.00109   -0.06023
 21 Pd    0.01375   -0.01744   -0.04034
 22 Pd   -0.00476    0.01060    0.01548
 23 Pd    0.00649    0.01547    0.00477
 24 Pd    0.01029    0.00346    0.03211
 25 Pd    0.01673   -0.00483    0.02177
 26 Au   -0.00740   -0.00805    0.00983
 27 Au   -0.01096   -0.00744    0.02369
 28 Pd    0.01455    0.01256   -0.03496
 29 Pd   -0.00231   -0.00998    0.00742
 30 Pd   -0.00386   -0.00329   -0.04937
 31 Pd   -0.00290    0.01231   -0.06366
 32 Au   -0.01830   -0.02099   -0.02787
 33 Pd   -0.00934   -0.00586    0.02019
 34 Pd   -0.02710   -0.00023    0.01620
 35 Pd    0.00549    0.01275    0.03328
 36 Pd   -0.00099   -0.00069   -0.02838
 37 Pd    0.02807    0.00187    0.01445
 38 Pd   -0.01618   -0.00862   -0.03648
 39 Pd   -0.01059    0.01993    0.00249

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983659    0.000148   10.025165    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.988053    1.974316   10.005713    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979974    1.996312   11.977299    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987354    0.006631   11.973134    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995042   -0.011490   13.961928    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990224    1.980230   13.965615    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986351    2.003310   16.020684    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995130   -0.019996   16.020701    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.009081   -0.026547   18.175527    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006818    1.993113   18.060183    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.958958    4.010813   10.002496    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.961355    6.043851    9.987931    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978857    6.024990   11.984589    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.985071    4.003701   11.972332    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962751    4.022213   13.978000    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976658    6.046172   13.996421    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987562    6.018190   16.032619    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994378    4.037135   16.023854    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.964794    4.037807   18.171488    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.025736    6.032939   18.033830    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.004028    0.029526    9.997972    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.988586    2.000670   10.029342    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.007138    1.996230   11.978932    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.989780    0.005669   11.984807    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.991048    0.001590   13.978588    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.985068    2.010224   13.949133    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.001182    2.004667   16.028450    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.981404   -0.026929   16.024240    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.975641   -0.026015   18.038125    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969402    2.014555   18.064286    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.027106    3.984352    9.986647    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.017803    6.021796    9.999970    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.010235    6.027151   11.962744    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.989309    4.003769   11.973146    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.024674    4.012191   13.989082    ( 0.0000,  0.0000,  0.0000)
  35 Pd     1.001425    6.004473   13.985534    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000743    6.017421   15.999251    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983463    4.032012   16.020082    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.026014    4.037110   18.034891    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.950287    6.002567   18.036974    ( 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 09:20:34  -114.960468  -3.04
iter:   2 09:21:09  -115.131442  -2.98  -2.51
iter:   3 09:21:43  -115.092212c -3.31  -2.51
iter:   4 09:22:18  -114.783565  -3.91  -2.43
iter:   5 09:22:51  -114.776530  -4.85  -3.24
iter:   6 09:23:26  -114.774177c -5.07  -3.42
iter:   7 09:24:01  -114.773456c -5.34  -3.60
iter:   8 09:24:35  -114.773399c -5.85  -3.78
iter:   9 09:25:09  -114.773638c -6.00  -3.87
iter:  10 09:25:43  -114.773990c -6.25  -4.07c
iter:  11 09:26:17  -114.773163c -6.34  -4.21c
iter:  12 09:26:50  -114.773709c -6.64  -3.79
iter:  13 09:27:24  -114.773573c -6.82  -4.31c
iter:  14 09:27:58  -114.773497c -6.94  -4.47c
iter:  15 09:28:32  -114.773469c -7.19  -4.63c
iter:  16 09:29:05  -114.773466c -7.65c -4.75c

Converged after 16 iterations.

Dipole moment: (-2.177771, 2.940495, -0.068675) |e|*Ang

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

Kinetic:       -193.708186
Potential:      +24.298537
External:        +0.000000
XC:             +58.714104
Entropy (-ST):   -2.168471
Local:           -2.993687
--------------------------
Free energy:   -115.857702
Extrapolated:  -114.773466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49765    1.45385
  0   299     -0.44836    1.23841
  0   300     -0.42251    1.11338
  0   301     -0.40019    1.00225

  1   298     -0.43818    1.18984
  1   299     -0.42550    1.12809
  1   300     -0.41558    1.07903
  1   301     -0.37723    0.88794


Fermi level: -0.39974

No gap

Forces in eV/Ang:
  0 Pd   -0.00050    0.00791   -0.02226
  1 Pd   -0.00484    0.00968   -0.02570
  2 Pd    0.00358    0.00396    0.00418
  3 Pd    0.00327    0.00504    0.00634
  4 Pd    0.00787   -0.00200    0.03116
  5 Pd   -0.00846    0.00686    0.01948
  6 Au   -0.00223   -0.00221    0.02875
  7 Pd   -0.00660   -0.01032    0.01064
  8 Au    0.00562   -0.00509    0.01250
  9 Pd    0.00380    0.00130    0.01086
 10 Pd    0.00957   -0.00722   -0.02467
 11 Pd   -0.00150   -0.00009   -0.03960
 12 Pd   -0.00492    0.00011   -0.00491
 13 Au   -0.01131   -0.01550   -0.01942
 14 Pd    0.00731   -0.00190    0.01820
 15 Pd   -0.00558   -0.00386    0.02664
 16 Pd    0.00065    0.00426    0.01494
 17 Au    0.01034    0.00993    0.00658
 18 Au   -0.00266    0.00448    0.00976
 19 Pd    0.00505   -0.00610   -0.00345
 20 Pd    0.00163   -0.00592   -0.02656
 21 Pd    0.00481   -0.00108   -0.02385
 22 Pd    0.00109   -0.00616   -0.00024
 23 Pd   -0.00515   -0.00237   -0.00103
 24 Pd   -0.00755   -0.00927    0.01017
 25 Pd    0.00688    0.01117    0.03067
 26 Au    0.00323    0.00552   -0.00095
 27 Au   -0.00063   -0.00713    0.00806
 28 Pd    0.00428    0.01038   -0.02919
 29 Pd   -0.00457    0.00146    0.01209
 30 Pd    0.00026   -0.00405   -0.03929
 31 Pd   -0.00895   -0.00002   -0.02755
 32 Au    0.01287    0.01508   -0.00475
 33 Pd    0.00354    0.00062    0.00588
 34 Pd   -0.00041   -0.00108    0.02162
 35 Pd    0.00069   -0.00219    0.01962
 36 Pd   -0.00214   -0.00256    0.00402
 37 Pd   -0.00100    0.00380    0.01081
 38 Pd   -0.00823   -0.01045   -0.03475
 39 Pd   -0.00485    0.00445    0.00121

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.342    10.341   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     54.145    54.145   1.3% ||
Hamiltonian:                                 8.437     0.042   0.0% |
 Atomic:                                     1.592     0.768   0.0% |
  XC Correction:                             0.823     0.823   0.0% |
 Calculate atomic Hamiltonians:              4.126     4.126   0.1% |
 Communicate:                                0.000     0.000   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.042     0.042   0.0% |
 XC 3D grid:                                 2.634     2.634   0.1% |
LCAO initialization:                        58.416     0.371   0.0% |
 LCAO eigensolver:                           5.616     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.312     0.312   0.0% |
  Potential matrix:                          5.217     5.217   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              51.180    51.180   1.2% |
 Set positions (LCAO WFS):                   1.248     0.283   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.675     0.675   0.0% |
  ST tci:                                    0.224     0.224   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.401     0.401   0.0% |
Redistribute:                                0.023     0.023   0.0% |
SCF-cycle:                                4100.689    91.010   2.1% ||
 Davidson:                                3510.849   726.264  17.1% |------|
  Apply H:                                 333.977   325.974   7.7% |--|
   HMM T:                                    8.003     8.003   0.2% |
  Subspace diag:                           605.288     0.029   0.0% |
   calc_h_matrix:                          432.799   100.221   2.4% ||
    Apply H:                               332.578   324.078   7.6% |--|
     HMM T:                                  8.500     8.500   0.2% |
   diagonalize:                             11.378    11.378   0.3% |
   rotate_psi:                             161.082   161.082   3.8% |-|
  calc. matrices:                         1260.244   600.596  14.1% |-----|
   Apply H:                                659.648   643.759  15.1% |-----|
    HMM T:                                  15.889    15.889   0.4% |
  diagonalize:                             299.265   299.265   7.0% |--|
  rotate_psi:                              285.811   285.811   6.7% |--|
 Density:                                  298.928     0.006   0.0% |
  Atomic density matrices:                   1.189     1.189   0.0% |
  Mix:                                     120.809   120.809   2.8% ||
  Multipole moments:                         0.086     0.086   0.0% |
  Pseudo density:                          176.839   176.833   4.2% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              185.265     1.117   0.0% |
  Atomic:                                   32.497    16.722   0.4% |
   XC Correction:                           15.776    15.776   0.4% |
  Calculate atomic Hamiltonians:            96.716    96.716   2.3% ||
  Communicate:                               0.013     0.013   0.0% |
  Poisson:                                   0.727     0.727   0.0% |
  XC 3D grid:                               54.193    54.193   1.3% ||
 Orthonormalize:                            14.637     0.002   0.0% |
  calc_s_matrix:                             2.374     2.374   0.1% |
  inverse-cholesky:                          0.192     0.192   0.0% |
  projections:                               8.055     8.055   0.2% |
  rotate_psi_s:                              4.014     4.014   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      24.555    24.555   0.6% |
-------------------------------------------------------------------
Total:                                              4257.008 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 09:29:16 2023
