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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 09:32:59 2023
Arch:   x86_64
Pid:    85331
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: 184.33 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Au Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Au     Au  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    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 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     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 Au     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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     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 Au     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 09:34:57  -147.188661
iter:   2 09:35:37  -137.611043  -1.33  -1.21
iter:   3 09:36:15  -134.647105  -1.42  -1.28
iter:   4 09:36:52  -168.270970  -0.71  -1.31
iter:   5 09:37:32  -128.008764  -0.84  -1.29
iter:   6 09:38:10  -118.332368  -1.73  -1.75
iter:   7 09:38:47  -118.358636  -2.31  -1.82
iter:   8 09:39:26  -117.244227  -1.85  -1.84
iter:   9 09:40:06  -114.908154  -2.61  -1.85
iter:  10 09:40:45  -114.682876  -2.70  -2.05
iter:  11 09:41:23  -114.564802  -2.62  -2.14
iter:  12 09:42:01  -114.470449c -3.34  -2.25
iter:  13 09:42:40  -114.362202c -3.23  -2.30
iter:  14 09:43:19  -114.319945c -3.25  -2.38
iter:  15 09:43:56  -114.206700c -3.21  -2.49
iter:  16 09:44:34  -114.191447c -3.93  -2.69
iter:  17 09:45:13  -114.191360c -4.22  -2.77
iter:  18 09:45:52  -114.180095c -4.03  -2.84
iter:  19 09:46:30  -114.181037c -4.27  -2.90
iter:  20 09:47:07  -114.180875c -4.70  -3.00
iter:  21 09:47:46  -114.177440c -5.04  -3.05
iter:  22 09:48:26  -114.176415c -5.04  -3.30
iter:  23 09:49:04  -114.175738c -5.43  -3.54
iter:  24 09:49:42  -114.175614c -5.70  -3.77
iter:  25 09:50:26  -114.175522c -6.38  -3.84
iter:  26 09:51:06  -114.175620c -6.18  -3.96
iter:  27 09:51:51  -114.175587c -6.59  -4.02c
iter:  28 09:52:40  -114.175622c -6.71  -3.93
iter:  29 09:53:20  -114.175671c -6.81  -4.22c
iter:  30 09:54:33  -114.175647c -7.03  -4.39c
iter:  31 09:55:14  -114.175648c -7.47c -4.60c

Converged after 31 iterations.

Dipole moment: (-5.357603, 0.040092, -0.020722) |e|*Ang

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

Kinetic:       -172.949612
Potential:       +7.420020
External:        +0.000000
XC:             +55.426418
Entropy (-ST):   -2.203807
Local:           -2.970571
--------------------------
Free energy:   -115.277552
Extrapolated:  -114.175648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46050    1.38820
  0   299     -0.43028    1.25298
  0   300     -0.40016    1.10754
  0   301     -0.39567    1.08534

  1   298     -0.41063    1.15897
  1   299     -0.40623    1.13744
  1   300     -0.38876    1.05095
  1   301     -0.37678    0.99106


Fermi level: -0.37857

No gap

Forces in eV/Ang:
  0 Pd    0.12684   -0.00941    0.10121
  1 Pd    0.00764   -0.00417    0.17875
  2 Pd    0.22239   -0.00263   -0.34606
  3 Pd   -0.10380    0.01612   -0.21510
  4 Pd    0.13230   -0.15559   -0.01832
  5 Au    0.00390   -0.17361   -0.19348
  6 Pd   -0.14076   -0.11980    0.32590
  7 Pd    0.11101    0.17843    0.08647
  8 Pd   -0.06162    0.19472   -0.04980
  9 Pd   -0.00743   -0.12677   -0.05270
 10 Pd    0.12228    0.00933    0.10507
 11 Pd   -0.11975    0.00597    0.09330
 12 Pd    0.22560   -0.00473   -0.12941
 13 Pd   -0.10465   -0.00717   -0.24429
 14 Pd    0.00475    0.15439   -0.15602
 15 Pd   -0.00025    0.12703   -0.15894
 16 Au   -0.38957    0.16486   -0.05305
 17 Au    0.16592   -0.23358    0.11468
 18 Pd   -0.19012   -0.18598    0.08316
 19 Au    0.16836    0.17374    0.63647
 20 Pd   -0.12053    0.11559   -0.03774
 21 Pd   -0.00519    0.00254   -0.08104
 22 Pd   -0.23968    0.00029   -0.34227
 23 Au    0.16367    0.01580   -0.31309
 24 Pd   -0.14371   -0.15684    0.26729
 25 Au    0.00305    0.00160    0.37929
 26 Pd    0.13937   -0.11318    0.32799
 27 Pd   -0.11002    0.03058    0.23166
 28 Pd    0.06942    0.07164   -0.18509
 29 Pd    0.00521    0.00769   -0.19664
 30 Pd   -0.11659   -0.11671   -0.03296
 31 Pd    0.11250   -0.00228   -0.15026
 32 Au   -0.32732   -0.00221   -0.14293
 33 Au    0.16326   -0.01711   -0.31650
 34 Pd   -0.00917    0.14783    0.12508
 35 Pd    0.00530    0.00264    0.26857
 36 Pd    0.29005    0.11386   -0.00643
 37 Pd   -0.11701   -0.02946    0.24325
 38 Pd    0.20009   -0.06308   -0.05180
 39 Pd   -0.12441   -0.01022   -0.11100

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000893   -0.000941   10.010121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994421    2.005030   10.017875    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010448    2.005185   11.970841    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983277    0.001612   11.983937    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001439   -0.015559   14.009063    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994047    1.988086   13.991547    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974133    1.993468   16.048932    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004757    0.017843   16.024990    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982047    0.019472   18.016810    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992913    1.992770   18.016520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000437    4.011828   10.010507    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981682    6.016940   10.009330    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010769    6.015869   11.992507    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983192    4.010177   11.981018    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988684    4.026334   13.995293    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993631    6.029045   13.995001    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.949253    6.032828   16.011037    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010248    3.987537   16.027810    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.969197    3.992297   18.030105    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.010492    6.033716   18.085437    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987051    0.011559    9.996226    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982243    2.005701    9.991896    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.975136    2.005476   11.971220    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.999129    0.001580   11.974139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984733   -0.015684   14.037624    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983067    2.005608   14.048824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013041    1.994130   16.049141    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971759    0.003058   16.039508    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.006046    0.007164   18.003280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983282    2.006216   18.002125    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.987445    3.999223    9.996704    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.994012    6.016114    9.984974    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.966372    6.016122   11.991154    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.999088    4.009183   11.973797    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998187    4.025678   14.023403    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983292    6.016606   14.037752    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.028109    6.027728   16.015700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971061    4.007949   16.040667    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.019112    4.004587   18.016609    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.970321    6.015320   18.010690    ( 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 09:56:22  -119.432126  -1.50
iter:   2 09:57:20  -122.716467  -1.68  -1.86
iter:   3 09:58:19  -120.999488  -1.85  -1.81
iter:   4 09:59:11  -114.845388  -2.60  -1.84
iter:   5 10:00:02  -114.522344  -2.85  -2.38
iter:   6 10:00:43  -114.418784  -3.53  -2.45
iter:   7 10:01:21  -114.402685c -3.48  -2.58
iter:   8 10:02:08  -114.374118c -3.46  -2.65
iter:   9 10:02:57  -114.335762c -4.23  -2.80
iter:  10 10:03:47  -114.333905c -4.77  -3.08
iter:  11 10:04:40  -114.330347c -4.50  -3.14
iter:  12 10:05:34  -114.331842c -4.82  -3.32
iter:  13 10:06:29  -114.331637c -5.19  -3.38
iter:  14 10:07:24  -114.332687c -5.40  -3.46
iter:  15 10:08:18  -114.330707c -5.43  -3.43
iter:  16 10:09:10  -114.330304c -5.36  -3.63
iter:  17 10:10:17  -114.330146c -5.70  -3.81
iter:  18 10:11:24  -114.330044c -6.42  -3.94
iter:  19 10:12:11  -114.329963c -6.17  -4.01c
iter:  20 10:13:01  -114.329840c -6.39  -4.09c
iter:  21 10:13:44  -114.329946c -7.02  -4.17c
iter:  22 10:14:29  -114.329876c -6.95  -4.21c
iter:  23 10:15:11  -114.329910c -6.93  -4.35c
iter:  24 10:15:54  -114.329937c -7.15  -4.53c
iter:  25 10:16:38  -114.329941c -7.32  -4.65c
iter:  26 10:17:22  -114.329953c -7.65c -4.68c

Converged after 26 iterations.

Dipole moment: (-5.446677, -1.317426, -0.025444) |e|*Ang

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

Kinetic:       -178.474013
Potential:      +12.315411
External:        +0.000000
XC:             +55.930660
Entropy (-ST):   -2.212330
Local:           -2.995846
--------------------------
Free energy:   -115.436118
Extrapolated:  -114.329953

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46383    1.39124
  0   299     -0.43123    1.24519
  0   300     -0.40241    1.10578
  0   301     -0.39622    1.07507

  1   298     -0.41166    1.15125
  1   299     -0.40096    1.09862
  1   300     -0.38646    1.02641
  1   301     -0.38003    0.99428


Fermi level: -0.38117

No gap

Forces in eV/Ang:
  0 Pd    0.09677   -0.02070   -0.09068
  1 Pd   -0.00350   -0.00714   -0.07347
  2 Pd   -0.04035   -0.00782   -0.02264
  3 Pd   -0.00302    0.00701   -0.06974
  4 Pd   -0.01865    0.01395   -0.04767
  5 Au   -0.00858    0.03116   -0.01311
  6 Pd    0.03518    0.00268    0.00641
  7 Pd   -0.03306   -0.07742    0.09837
  8 Pd   -0.00220    0.03672    0.04087
  9 Pd    0.00027   -0.07053    0.07478
 10 Pd    0.09143    0.01987   -0.09175
 11 Pd   -0.07589    0.00858   -0.10569
 12 Pd   -0.00514    0.01189   -0.01828
 13 Pd   -0.00262   -0.02740   -0.00923
 14 Pd    0.04648    0.00061    0.00616
 15 Pd   -0.04205   -0.02087    0.11701
 16 Au    0.22240   -0.06240    0.18590
 17 Au   -0.08036    0.13824    0.08976
 18 Pd   -0.02328    0.00056    0.02319
 19 Au    0.00616    0.02608    0.18050
 20 Pd   -0.06276    0.03155   -0.08795
 21 Pd   -0.00227   -0.00052   -0.13634
 22 Pd    0.07391   -0.00686    0.01933
 23 Au   -0.06178    0.00648    0.07614
 24 Pd    0.05529   -0.02536   -0.04011
 25 Au   -0.00509   -0.02323   -0.10247
 26 Pd   -0.01283   -0.01688    0.05312
 27 Pd   -0.01982    0.04765    0.06280
 28 Pd    0.03164    0.01619    0.01522
 29 Pd   -0.00383   -0.00478    0.05444
 30 Pd   -0.05782   -0.03273   -0.08762
 31 Pd    0.02745    0.00045   -0.10338
 32 Au    0.10621    0.01462   -0.04537
 33 Au   -0.06701   -0.00769    0.02430
 34 Pd    0.02325    0.00446   -0.04769
 35 Pd   -0.08676    0.01647   -0.16734
 36 Pd   -0.09660   -0.01252    0.08890
 37 Pd    0.00435   -0.02326    0.05924
 38 Pd    0.06712    0.01025    0.05244
 39 Pd   -0.06485    0.00179    0.06513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.011714   -0.003030   10.002775    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994185    2.004297   10.013152    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009431    2.004407   11.964293    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981671    0.002483   11.974569    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001343   -0.016207   14.004293    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993279    1.988848   13.987844    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975695    1.992202   16.053679    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003020    0.012739   16.035450    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981056    0.025439   18.020067    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992844    1.984448   18.022968    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010691    4.013837   10.003108    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972939    6.017832   10.000454    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013143    6.016941   11.989124    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981614    4.007479   11.977038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993169    4.028352   13.993899    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989626    6.028671   14.004120    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.965475    6.028981   16.028057    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.004706    3.997729   16.037810    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964567    3.989990   18.033368    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.013216    6.038404   18.110696    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.979547    0.016030    9.987376    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981960    2.005684    9.977890    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.979128    2.004827   11.968714    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.995327    0.002397   11.977411    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.988171   -0.020089   14.037200    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982621    2.003417   14.043886    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013590    1.991086   16.058360    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968476    0.007982   16.048426    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.009938    0.009615   18.002380    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982984    2.005859   18.004810    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.980462    3.994626    9.987946    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.998053    6.016127    9.973227    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.972326    6.017485   11.985022    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.994783    4.008234   11.972092    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000283    4.027979   14.020452    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.975101    6.018207   14.025235    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.022597    6.027982   16.024079    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.969990    4.005362   16.049393    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.028041    4.004761   18.020943    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.962569    6.015360   18.015479    ( 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 10:18:29  -115.187891  -2.47
iter:   2 10:19:13  -114.922487  -2.37  -2.22
iter:   3 10:20:16  -114.925360c -3.11  -2.41
iter:   4 10:21:27  -114.392783  -3.62  -2.30
iter:   5 10:22:34  -114.365250  -4.58  -2.85
iter:   6 10:23:17  -114.360102c -4.41  -3.19
iter:   7 10:24:01  -114.358355c -4.94  -3.31
iter:   8 10:24:46  -114.357854c -5.21  -3.49
iter:   9 10:25:31  -114.357532c -5.54  -3.57
iter:  10 10:26:14  -114.359950c -5.71  -3.68
iter:  11 10:26:59  -114.357689c -5.62  -3.48
iter:  12 10:27:44  -114.357705c -6.28  -3.98
iter:  13 10:28:29  -114.357659c -6.24  -4.03c
iter:  14 10:29:14  -114.357583c -6.51  -4.18c
iter:  15 10:29:59  -114.357566c -6.45  -4.31c
iter:  16 10:30:46  -114.357478c -6.87  -4.36c
iter:  17 10:31:30  -114.357500c -7.34  -4.21c
iter:  18 10:32:16  -114.357475c -7.55c -4.59c

Converged after 18 iterations.

Dipole moment: (-5.625828, -1.645859, -0.026860) |e|*Ang

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

Kinetic:       -182.111559
Potential:      +15.340255
External:        +0.000000
XC:             +56.518507
Entropy (-ST):   -2.213508
Local:           -2.997924
--------------------------
Free energy:   -115.464229
Extrapolated:  -114.357475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46735    1.39925
  0   299     -0.43350    1.24823
  0   300     -0.40420    1.10664
  0   301     -0.39855    1.07860

  1   298     -0.41245    1.14720
  1   299     -0.40190    1.09526
  1   300     -0.38298    1.00094
  1   301     -0.38055    0.98876


Fermi level: -0.38279

No gap

Forces in eV/Ang:
  0 Pd    0.01855   -0.00626   -0.06247
  1 Pd    0.00017    0.00105   -0.07206
  2 Pd   -0.05484    0.00220   -0.03047
  3 Pd    0.03260   -0.01411   -0.00515
  4 Pd   -0.01787   -0.01307    0.01995
  5 Au    0.02348    0.01427    0.05064
  6 Pd    0.03316    0.01403   -0.04270
  7 Pd   -0.01135   -0.02359    0.02905
  8 Pd   -0.01756    0.01286    0.05678
  9 Pd    0.00684   -0.01787    0.05151
 10 Pd    0.03045    0.00666   -0.05661
 11 Pd   -0.01435   -0.00384   -0.07154
 12 Pd   -0.02875   -0.00197   -0.02037
 13 Pd    0.03161    0.01262    0.00034
 14 Pd   -0.01356    0.00066    0.02212
 15 Pd    0.01646    0.00131    0.01690
 16 Au    0.00171    0.00186    0.07280
 17 Au    0.01104    0.01123    0.07616
 18 Pd   -0.00998   -0.00571    0.05090
 19 Au    0.01822    0.00899    0.16034
 20 Pd   -0.02586    0.01054   -0.06026
 21 Pd    0.01046   -0.00766   -0.07713
 22 Pd    0.03390   -0.00778    0.00199
 23 Au   -0.01101    0.01204   -0.06317
 24 Pd   -0.02044    0.00444   -0.00809
 25 Au    0.01095    0.01282   -0.02384
 26 Pd   -0.06117    0.03590   -0.02950
 27 Pd    0.04793   -0.03953   -0.01494
 28 Pd    0.01751    0.00562    0.05665
 29 Pd    0.00552   -0.00405    0.07814
 30 Pd   -0.03731   -0.00889   -0.05560
 31 Pd    0.02213    0.00662   -0.05143
 32 Au   -0.01228    0.00119   -0.08557
 33 Au   -0.00033   -0.01238   -0.05363
 34 Pd   -0.02612   -0.01633    0.01159
 35 Pd    0.03834   -0.00314    0.02270
 36 Pd   -0.05123   -0.01998    0.04920
 37 Pd    0.02709    0.01910   -0.03569
 38 Pd    0.00885    0.00083    0.04992
 39 Pd   -0.02045    0.01395    0.04081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.021364   -0.005195    9.990065    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994117    2.004004   10.001007    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002169    2.004263   11.954108    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984879    0.001031   11.967190    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999457   -0.019373   14.004337    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.996267    1.990356   13.991945    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980595    1.992818   16.052094    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001012    0.007408   16.046185    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977581    0.031862   18.029895    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993755    1.976334   18.033850    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.021716    4.016014    9.991240    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.965135    6.017823    9.985503    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.011639    6.017244   11.983476    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984690    4.007716   11.973389    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993809    4.030499   13.995407    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989708    6.029378   14.010905    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972814    6.027987   16.048111    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.004075    4.003878   16.055277    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.959359    3.986761   18.043112    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018397    6.043408   18.152170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.970781    0.020798    9.973319    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983285    2.004577    9.958170    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.984964    2.003326   11.965589    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.992484    0.004705   11.968324    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986356   -0.022883   14.037322    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983970    2.004026   14.039771    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.005833    1.993892   16.061277    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972907    0.005256   16.052726    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.015119    0.012254   18.009015    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983643    2.005111   18.016561    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.970356    3.990018    9.974648    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.004238    6.017083    9.958137    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.972084    6.018430   11.968252    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.993198    4.005793   11.961504    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997646    4.027786   14.021155    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.975981    6.018688   14.022873    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.013663    6.025886   16.036004    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972630    4.006474   16.050639    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.035617    4.004618   18.030382    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.954423    6.017349   18.023518    ( 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 10:33:22  -115.859840  -2.24
iter:   2 10:34:06  -115.194688  -2.12  -2.08
iter:   3 10:34:51  -114.708368  -3.07  -2.34
iter:   4 10:35:37  -114.491878  -3.57  -2.41
iter:   5 10:36:22  -114.392317  -4.30  -2.60
iter:   6 10:37:06  -114.382944c -4.23  -3.05
iter:   7 10:37:50  -114.380193c -4.69  -3.20
iter:   8 10:38:36  -114.379293c -5.03  -3.37
iter:   9 10:39:18  -114.379061c -5.41  -3.47
iter:  10 10:40:02  -114.381223c -5.33  -3.56
iter:  11 10:40:49  -114.379088c -5.56  -3.48
iter:  12 10:41:35  -114.378948c -6.07  -3.81
iter:  13 10:42:20  -114.378820c -6.04  -3.93
iter:  14 10:43:07  -114.378713c -6.26  -4.11c
iter:  15 10:43:54  -114.378675c -6.35  -4.23c
iter:  16 10:44:39  -114.378578c -6.82  -4.33c
iter:  17 10:45:24  -114.378643c -7.25  -4.39c
iter:  18 10:46:09  -114.378578c -7.48c -4.45c

Converged after 18 iterations.

Dipole moment: (-5.766744, -1.562980, -0.029015) |e|*Ang

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

Kinetic:       -187.895038
Potential:      +20.150479
External:        +0.000000
XC:             +57.493893
Entropy (-ST):   -2.214250
Local:           -3.020787
--------------------------
Free energy:   -115.485703
Extrapolated:  -114.378578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47296    1.40803
  0   299     -0.43875    1.25637
  0   300     -0.40734    1.10478
  0   301     -0.40149    1.07576

  1   298     -0.41665    1.15057
  1   299     -0.40612    1.09873
  1   300     -0.38348    0.98588
  1   301     -0.37865    0.96173


Fermi level: -0.38631

No gap

Forces in eV/Ang:
  0 Pd   -0.02439    0.00757   -0.03078
  1 Pd   -0.00409    0.00357   -0.03107
  2 Pd    0.01895   -0.00067   -0.00011
  3 Pd   -0.00071    0.01156    0.03637
  4 Pd    0.00598   -0.00851    0.01315
  5 Au   -0.01898   -0.00465    0.00440
  6 Pd    0.00369    0.01292   -0.01185
  7 Pd   -0.00190   -0.00714    0.01746
  8 Pd   -0.01196   -0.00258    0.05122
  9 Pd    0.00184    0.01500    0.03172
 10 Pd   -0.01269   -0.00703   -0.02575
 11 Pd    0.02031   -0.00700   -0.04361
 12 Pd   -0.01706   -0.00507   -0.00602
 13 Pd    0.00569    0.00116    0.01650
 14 Pd   -0.00293    0.00805    0.00991
 15 Pd    0.01686   -0.00784   -0.03543
 16 Au   -0.03908    0.00951    0.01600
 17 Au    0.00901   -0.01463    0.05683
 18 Pd    0.00306   -0.00618    0.05022
 19 Au    0.00095   -0.00243    0.08283
 20 Pd    0.00814   -0.00229   -0.04363
 21 Pd    0.00551   -0.00315   -0.03962
 22 Pd   -0.01092    0.00123   -0.01667
 23 Au    0.00628   -0.01595   -0.08069
 24 Pd   -0.00124   -0.00445    0.00205
 25 Au   -0.00568    0.00276    0.02293
 26 Pd    0.01483    0.01288   -0.02307
 27 Pd    0.00819   -0.00893   -0.03867
 28 Pd    0.01103    0.01215    0.04367
 29 Pd    0.00006    0.00005    0.01803
 30 Pd   -0.00076    0.00211   -0.03091
 31 Pd    0.00449    0.00277   -0.01774
 32 Au   -0.00658   -0.01491   -0.03169
 33 Au    0.00380    0.01917   -0.06107
 34 Pd   -0.00614    0.01941    0.00435
 35 Pd    0.02047   -0.01337    0.04440
 36 Pd    0.00127   -0.00295    0.01461
 37 Pd    0.00636    0.00886   -0.03170
 38 Pd   -0.01147   -0.01267    0.04031
 39 Pd    0.01033    0.00681    0.02784

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024737   -0.005484    9.978507    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993368    2.004192    9.990614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002592    2.003816   11.948229    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985113    0.002728   11.966918    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.999836   -0.022028   14.004595    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993936    1.990299   13.992419    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983232    1.994497   16.051704    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999482    0.002768   16.056310    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974204    0.035839   18.042233    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994299    1.972918   18.044666    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.027140    4.016361    9.980718    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962493    6.017062    9.970641    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009506    6.016947   11.979407    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985897    4.006945   11.973198    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995254    4.033283   13.996827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990861    6.028292   14.010851    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.974937    6.027793   16.063350    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.003274    4.007259   16.073536    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956349    3.983805   18.055336    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.021293    6.046467   18.188110    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.966398    0.023693    9.958679    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984457    2.003729    9.940401    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.986473    2.002801   11.960863    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.991219    0.003244   11.953882    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986822   -0.026212   14.037659    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983335    2.003820   14.040400    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.006005    1.995582   16.062239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.974281    0.004882   16.051509    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.019990    0.015958   18.017517    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983747    2.004753   18.024000    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.964354    3.987098    9.962280    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.008477    6.017822    9.946078    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.973067    6.016901   11.955610    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.991747    4.007667   11.947782    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.996645    4.031721   14.021004    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.976365    6.017349   14.024490    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.009115    6.024919   16.045218    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973992    4.007218   16.049490    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.039686    4.002618   18.041292    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.950481    6.019053   18.032172    ( 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 10:47:16  -115.476921  -2.39
iter:   2 10:48:00  -115.659417  -2.22  -2.14
iter:   3 10:48:44  -116.284298  -2.67  -2.24
iter:   4 10:49:29  -114.416379  -3.28  -2.07
iter:   5 10:50:14  -114.399090  -4.33  -2.95
iter:   6 10:50:58  -114.392748c -4.39  -3.10
iter:   7 10:51:41  -114.389646c -4.66  -3.20
iter:   8 10:52:25  -114.388138c -5.02  -3.41
iter:   9 10:53:21  -114.387913c -5.62  -3.51
iter:  10 10:54:16  -114.390824c -5.57  -3.62
iter:  11 10:55:11  -114.387932c -5.35  -3.33
iter:  12 10:56:05  -114.387638c -6.15  -3.88
iter:  13 10:57:00  -114.387295c -6.02  -4.00
iter:  14 10:57:55  -114.387316c -6.16  -4.18c
iter:  15 10:58:49  -114.387248c -6.95  -4.28c
iter:  16 10:59:46  -114.387300c -6.98  -4.34c
iter:  17 11:00:42  -114.387269c -7.15  -4.58c
iter:  18 11:01:39  -114.387309c -7.51c -4.63c

Converged after 18 iterations.

Dipole moment: (-5.784872, -1.534768, -0.031191) |e|*Ang

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

Kinetic:       -193.543409
Potential:      +24.900142
External:        +0.000000
XC:             +58.398334
Entropy (-ST):   -2.214647
Local:           -3.035053
--------------------------
Free energy:   -115.494632
Extrapolated:  -114.387309

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47716    1.41464
  0   299     -0.44327    1.26522
  0   300     -0.41011    1.10554
  0   301     -0.40306    1.07056

  1   298     -0.42076    1.15786
  1   299     -0.41062    1.10804
  1   300     -0.38297    0.97024
  1   301     -0.37688    0.93986


Fermi level: -0.38892

No gap

Forces in eV/Ang:
  0 Pd   -0.01711    0.00944   -0.01092
  1 Pd   -0.00476    0.00019   -0.00623
  2 Pd   -0.00420    0.00511    0.00256
  3 Pd    0.00316   -0.01281    0.00153
  4 Pd   -0.00792   -0.01719    0.01074
  5 Au    0.00959    0.00416    0.03021
  6 Pd   -0.00430    0.00108    0.01973
  7 Pd    0.01061    0.00345    0.01262
  8 Pd   -0.00765   -0.00904    0.02933
  9 Pd    0.00346    0.01642    0.01445
 10 Pd   -0.01782   -0.01157   -0.00749
 11 Pd    0.02500    0.00066   -0.00194
 12 Pd    0.00918   -0.00180   -0.01158
 13 Pd   -0.00391    0.00728   -0.00870
 14 Pd   -0.01133    0.00827    0.00375
 15 Pd    0.00721   -0.00738   -0.01755
 16 Au   -0.02998    0.01378   -0.01325
 17 Au    0.01899   -0.01895    0.00496
 18 Pd   -0.00054   -0.00141    0.04134
 19 Au   -0.00283   -0.00097    0.00970
 20 Pd    0.00366   -0.00770   -0.02040
 21 Pd    0.00506    0.00344   -0.00889
 22 Pd   -0.01370    0.00193   -0.01756
 23 Au    0.01447    0.00593   -0.02319
 24 Pd   -0.00648   -0.00307   -0.00336
 25 Au    0.00310    0.00653   -0.02791
 26 Pd   -0.00342    0.00574   -0.01103
 27 Pd    0.00513   -0.01199   -0.01109
 28 Pd   -0.00061    0.00479    0.02464
 29 Pd    0.00312    0.00302   -0.01074
 30 Pd    0.00464    0.00180   -0.02126
 31 Pd    0.00026   -0.00155   -0.02644
 32 Au   -0.02628    0.00701   -0.00540
 33 Au    0.02138   -0.01678   -0.01428
 34 Pd   -0.01269    0.00382    0.01152
 35 Pd    0.01933   -0.00240    0.02746
 36 Pd    0.00773    0.00517    0.01680
 37 Pd   -0.00048    0.01200    0.00457
 38 Pd   -0.01261   -0.00902    0.02693
 39 Pd    0.01837    0.00241    0.01444

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.767    14.767   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.509    74.509   1.4% ||
Hamiltonian:                                10.669     0.060   0.0% |
 Atomic:                                     2.425     1.825   0.0% |
  XC Correction:                             0.600     0.600   0.0% |
 Calculate atomic Hamiltonians:              4.993     4.993   0.1% |
 Communicate:                                0.135     0.135   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 3.009     3.009   0.1% |
LCAO initialization:                        76.033     0.330   0.0% |
 LCAO eigensolver:                           5.329     0.002   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.263     0.263   0.0% |
  Potential matrix:                          4.936     4.936   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              69.237    69.237   1.3% ||
 Set positions (LCAO WFS):                   1.137     0.209   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.650     0.650   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.485     0.485   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5129.446   357.695   6.7% |--|
 Davidson:                                4096.559   791.570  14.8% |-----|
  Apply H:                                 414.504   405.290   7.6% |--|
   HMM T:                                    9.213     9.213   0.2% |
  Subspace diag:                           715.772     0.030   0.0% |
   calc_h_matrix:                          532.452   112.043   2.1% ||
    Apply H:                               420.410   410.452   7.7% |--|
     HMM T:                                  9.958     9.958   0.2% |
   diagonalize:                             23.348    23.348   0.4% |
   rotate_psi:                             159.941   159.941   3.0% ||
  calc. matrices:                         1516.446   707.183  13.3% |----|
   Apply H:                                809.263   791.084  14.8% |-----|
    HMM T:                                  18.179    18.179   0.3% |
  diagonalize:                             350.157   350.157   6.6% |--|
  rotate_psi:                              308.110   308.110   5.8% |-|
 Density:                                  424.931     0.006   0.0% |
  Atomic density matrices:                   8.655     8.655   0.2% |
  Mix:                                     152.104   152.104   2.9% ||
  Multipole moments:                         0.080     0.080   0.0% |
  Pseudo density:                          264.088   264.083   4.9% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              235.637     1.545   0.0% |
  Atomic:                                   49.332    36.347   0.7% |
   XC Correction:                           12.985    12.985   0.2% |
  Calculate atomic Hamiltonians:           114.953   114.953   2.2% ||
  Communicate:                               0.543     0.543   0.0% |
  Poisson:                                   0.872     0.872   0.0% |
  XC 3D grid:                               68.391    68.391   1.3% ||
 Orthonormalize:                            14.622     0.002   0.0% |
  calc_s_matrix:                             2.447     2.447   0.0% |
  inverse-cholesky:                          0.484     0.484   0.0% |
  projections:                               7.872     7.872   0.1% |
  rotate_psi_s:                              3.817     3.817   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.948    30.948   0.6% |
-------------------------------------------------------------------
Total:                                              5336.883 100.0%

Memory usage: 995.06 MiB
Date: Mon Mar 27 11:01:56 2023
