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

User:   lacmarco@node052.cluster
Date:   Mon Mar 27 08:55:27 2023
Arch:   x86_64
Pid:    97178
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: -8145073.452994

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: 184.62 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Au       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 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 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 Au     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 Au     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 08:58:03  -150.676081
iter:   2 08:58:56  -140.858132  -1.26  -1.20
iter:   3 08:59:49  -136.860970  -1.56  -1.27
iter:   4 09:00:43  -186.790820  -0.73  -1.30
iter:   5 09:01:36  -134.367328  -0.71  -1.21
iter:   6 09:02:28  -121.626362  -1.70  -1.71
iter:   7 09:03:22  -117.441556  -1.87  -1.80
iter:   8 09:04:16  -116.489685  -2.17  -1.86
iter:   9 09:05:10  -116.538528  -2.16  -1.99
iter:  10 09:06:02  -116.516709c -2.87  -2.10
iter:  11 09:06:54  -116.256487c -2.99  -2.12
iter:  12 09:07:46  -115.939051  -3.16  -2.21
iter:  13 09:08:38  -115.722126  -2.85  -2.33
iter:  14 09:09:32  -115.703792c -3.38  -2.55
iter:  15 09:10:26  -115.709925c -3.82  -2.64
iter:  16 09:11:10  -115.693635c -3.92  -2.69
iter:  17 09:11:51  -115.671480c -3.98  -2.72
iter:  18 09:12:35  -115.666691c -4.19  -2.88
iter:  19 09:13:20  -115.664524c -4.71  -2.98
iter:  20 09:14:08  -115.664457c -4.79  -3.03
iter:  21 09:14:59  -115.664312c -4.93  -3.13
iter:  22 09:15:50  -115.663668c -5.38  -3.39
iter:  23 09:16:42  -115.664069c -5.46  -3.57
iter:  24 09:17:31  -115.662706c -5.94  -3.59
iter:  25 09:18:22  -115.662961c -6.40  -3.95
iter:  26 09:19:14  -115.662700c -6.35  -3.88
iter:  27 09:20:03  -115.662724c -6.68  -4.05c
iter:  28 09:20:54  -115.662710c -6.82  -4.21c
iter:  29 09:21:45  -115.662719c -7.16  -4.38c
iter:  30 09:22:36  -115.662711c -7.41c -4.47c

Converged after 30 iterations.

Dipole moment: (-2.629927, 0.096043, -0.028751) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -191.547751
Potential:      +17.191859
External:        +0.000000
XC:             +62.977981
Entropy (-ST):   -2.330304
Local:           -3.119647
--------------------------
Free energy:   -116.827862
Extrapolated:  -115.662711

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.51450    1.38902
  0   301     -0.49636    1.30944
  0   302     -0.48276    1.24672
  0   303     -0.45384    1.10691

  1   300     -0.44753    1.07564
  1   301     -0.44386    1.05739
  1   302     -0.43030    0.98963
  1   303     -0.39766    0.82815


Fermi level: -0.43237

No gap

Forces in eV/Ang:
  0 Pd    0.00098   -0.01104    0.20618
  1 Pd   -0.07214   -0.07296    0.18824
  2 Pd    0.11280   -0.01644   -0.18588
  3 Pd   -0.01512    0.11761   -0.18615
  4 Au    0.00179   -0.00278   -0.03930
  5 Pd    0.14585    0.14712   -0.03888
  6 Pd   -0.00278   -0.04165    0.03070
  7 Pd   -0.03016    0.15709   -0.09056
  8 Pd   -0.09704    0.08799   -0.15867
  9 Pd    0.01346    0.01315   -0.14445
 10 Pd    0.13433    0.01074    0.09442
 11 Pd   -0.20440    0.06810    0.05826
 12 Pd    0.11478    0.01387   -0.20038
 13 Pd   -0.29153   -0.12044    0.04844
 14 Pd    0.13611    0.00982    0.14105
 15 Pd    0.01147   -0.14510    0.10269
 16 Pd   -0.14997    0.03173   -0.06856
 17 Pd    0.13237   -0.15425   -0.19241
 18 Au   -0.11650   -0.11765    0.32374
 19 Au    0.00150   -0.00747    0.35295
 20 Pd    0.00432    0.12429    0.09494
 21 Pd    0.06660   -0.20428    0.05982
 22 Pd   -0.11193   -0.29186    0.04646
 23 Pd    0.01564    0.12480   -0.20021
 24 Pd   -0.00690    0.12437    0.14104
 25 Pd   -0.14468    0.01196    0.14925
 26 Pd    0.00904    0.14461   -0.07181
 27 Pd    0.04368    0.00702    0.05196
 28 Au    0.12541    0.12532    0.32459
 29 Pd   -0.01319    0.00714   -0.15238
 30 Au   -0.18093   -0.17415   -0.64816
 31 Pd    0.19723    0.19743   -0.07577
 32 Au   -0.16222    0.39068    0.05525
 33 Au    0.39124   -0.16862    0.05392
 34 Pd   -0.12530   -0.12422    0.25071
 35 Pd   -0.01530   -0.01496    0.25268
 36 Pd    0.15659   -0.13812   -0.17213
 37 Pd   -0.14895   -0.00348   -0.05245
 38 Pd    0.08881   -0.10073   -0.21284
 39 Pd   -0.00454   -0.00540   -0.15701

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988307   -0.001104   10.020618    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.986442    1.998151   10.018824    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999489    2.003804   11.986859    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992145    0.011761   11.986833    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988388   -0.000278   14.006965    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008242    2.020159   14.007007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987931    2.001283   16.019412    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990641    0.015709   16.007286    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978505    0.008799   18.005923    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995003    2.006763   18.007345    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001643    4.011969   10.009442    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.973217    6.023153   10.005826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999687    6.017729   11.985409    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.964504    3.998850   12.010291    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001820    4.011877   14.024999    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994804    6.001832   14.021164    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973212    6.019515   16.009486    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006893    3.995470   15.997101    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.976559    3.999130   18.054164    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993806    6.015595   18.057085    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999536    0.012429   10.009494    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.989422    1.985019   10.005982    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987911    1.976261   12.010093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984326    0.012480   11.985426    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998414    0.012437   14.024999    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968294    2.006644   14.025820    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000008    2.019909   16.009162    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.987130    0.000702   16.021538    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.011645    0.012532   18.054248    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981443    2.006162   18.006552    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.981011    3.993480    9.935184    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.002485    6.036085    9.992423    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.982882    6.055410   12.010973    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.021886    3.994033   12.010839    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986574    3.998473   14.035966    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981231    6.014846   14.036163    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.014763    6.002530   15.999129    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967867    4.010547   16.011098    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.007985    4.000822   18.000505    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982308    6.015802   18.006089    ( 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 09:23:59  -117.130609  -1.74
iter:   2 09:24:53  -116.324127  -2.48  -2.17
iter:   3 09:25:45  -119.506594  -2.51  -2.35
iter:   4 09:26:38  -116.032830  -3.00  -1.91
iter:   5 09:27:31  -115.873207  -3.33  -2.46
iter:   6 09:28:25  -115.810289c -3.35  -2.68
iter:   7 09:29:18  -115.798607c -3.60  -2.88
iter:   8 09:30:11  -115.795921c -4.34  -3.05
iter:   9 09:31:05  -115.792142c -4.71  -3.13
iter:  10 09:31:51  -115.793552c -4.58  -3.24
iter:  11 09:32:41  -115.799834c -4.84  -3.23
iter:  12 09:33:36  -115.790721c -5.26  -3.15
iter:  13 09:34:28  -115.790740c -5.37  -3.52
iter:  14 09:35:20  -115.790894c -5.54  -3.71
iter:  15 09:36:11  -115.790720c -5.57  -3.82
iter:  16 09:36:56  -115.790598c -6.11  -3.91
iter:  17 09:37:40  -115.790368c -6.15  -3.97
iter:  18 09:38:27  -115.790881c -6.32  -4.09c
iter:  19 09:39:16  -115.790383c -6.65  -3.92
iter:  20 09:40:04  -115.790392c -6.93  -4.34c
iter:  21 09:40:51  -115.790383c -7.15  -4.41c
iter:  22 09:41:40  -115.790376c -7.31  -4.49c
iter:  23 09:42:29  -115.790397c -7.47c -4.60c

Converged after 23 iterations.

Dipole moment: (-2.423390, -3.806200, -0.028266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -195.539818
Potential:      +20.623838
External:        +0.000000
XC:             +63.447261
Entropy (-ST):   -2.337180
Local:           -3.153088
--------------------------
Free energy:   -116.958987
Extrapolated:  -115.790397

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52304    1.40237
  0   301     -0.49698    1.28781
  0   302     -0.48879    1.24981
  0   303     -0.45543    1.08819

  1   300     -0.44961    1.05924
  1   301     -0.44524    1.03742
  1   302     -0.43060    0.96429
  1   303     -0.40824    0.85354


Fermi level: -0.43775

No gap

Forces in eV/Ang:
  0 Pd    0.01002    0.00433    0.02354
  1 Pd   -0.02839   -0.02956    0.02809
  2 Pd    0.03131   -0.07478    0.04588
  3 Pd   -0.07427    0.03842    0.04323
  4 Au    0.01292    0.03476   -0.12113
  5 Pd   -0.01759   -0.01903   -0.04856
  6 Pd   -0.00988    0.05694   -0.01680
  7 Pd    0.07435   -0.03375    0.04678
  8 Pd   -0.02638    0.03037   -0.09372
  9 Pd    0.01811    0.01608   -0.08643
 10 Pd    0.07555   -0.00277   -0.04913
 11 Pd   -0.05477    0.00189    0.00527
 12 Pd    0.00799    0.05086    0.04721
 13 Pd    0.09008    0.01266   -0.01858
 14 Pd    0.01705   -0.02365    0.11678
 15 Pd   -0.01424    0.00379    0.04774
 16 Pd    0.06816   -0.07510    0.09826
 17 Pd   -0.09321    0.03975    0.11505
 18 Au   -0.01858   -0.02329    0.10820
 19 Au    0.01015   -0.00841    0.05492
 20 Pd   -0.00575    0.07036   -0.04873
 21 Pd    0.00106   -0.05555    0.00363
 22 Pd    0.02277    0.08823   -0.01588
 23 Pd    0.04984    0.01786    0.04948
 24 Pd   -0.00486    0.03510    0.11918
 25 Pd    0.00190   -0.01305    0.02853
 26 Pd    0.01242   -0.08422    0.04848
 27 Pd   -0.05727    0.03867    0.02955
 28 Au    0.01673    0.02767    0.10866
 29 Pd   -0.01475    0.01407   -0.08077
 30 Au   -0.01661   -0.01349   -0.11467
 31 Pd    0.01671    0.01695    0.02489
 32 Au    0.06830   -0.19576   -0.04303
 33 Au   -0.19443    0.05792   -0.03739
 34 Pd    0.03746    0.01566   -0.19697
 35 Pd   -0.02293   -0.02158   -0.07813
 36 Pd   -0.06907    0.09063    0.07016
 37 Pd    0.08242   -0.03873    0.00523
 38 Pd    0.02061   -0.03514   -0.11146
 39 Pd   -0.01209   -0.01337   -0.08886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989289   -0.000850   10.025949    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982632    1.994216   10.024327    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004184    1.996343   11.988529    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984753    0.017214   11.988243    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989661    0.003034   13.994693    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008708    2.020505   14.001744    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986936    2.006160   16.018246    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997368    0.014783   16.010456    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974520    0.013035   17.994524    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996950    2.008510   17.996861    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010926    4.011860   10.006101    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964900    6.024345   10.007199    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002161    6.022842   11.986992    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.968872    3.998285   12.009216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005484    4.009740   14.038361    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993600    6.000045   14.027294    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977564    6.012738   16.017951    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999862    3.997018   16.005350    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.973038    3.995137   18.069408    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994808    6.014672   18.067621    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999045    0.021062   10.006199    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.990512    1.976628   10.007219    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.988448    1.980446   12.009250    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.989368    0.016055   11.987231    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997843    0.017670   14.038592    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.966331    2.005562   14.030788    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.001340    2.013927   16.012775    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982251    0.004537   16.025160    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.015120    0.017060   18.069549    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.979824    2.007626   17.996497    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.976724    3.989595    9.914502    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.007023    6.040650    9.993700    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.987066    6.042314   12.007640    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.008927    3.997120   12.008031    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.988330    3.998142   14.020677    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.978791    6.012542   14.032371    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.010421    6.009228   16.003347    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973611    4.006758   16.010824    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011291    3.995936   17.986592    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.981074    6.014432   17.995185    ( 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 09:43:40  -116.072746  -2.67
iter:   2 09:44:30  -119.977657  -2.50  -2.49
iter:   3 09:45:19  -115.925927  -2.93  -1.92
iter:   4 09:46:05  -115.821854  -3.65  -2.73
iter:   5 09:46:53  -115.819388c -4.47  -3.22
iter:   6 09:47:42  -115.817950c -4.74  -3.28
iter:   7 09:48:29  -115.816097c -4.80  -3.37
iter:   8 09:49:16  -115.817201c -5.18  -3.54
iter:   9 09:50:03  -115.816011c -5.54  -3.55
iter:  10 09:50:52  -115.815978c -5.86  -3.60
iter:  11 09:51:34  -115.815810c -5.66  -3.77
iter:  12 09:52:15  -115.815829c -6.06  -3.93
iter:  13 09:52:56  -115.815830c -6.17  -3.98
iter:  14 09:53:37  -115.815667c -6.45  -4.18c
iter:  15 09:54:18  -115.815811c -6.62  -4.29c
iter:  16 09:54:59  -115.815647c -7.08  -4.25c
iter:  17 09:55:41  -115.815685c -6.97  -4.43c
iter:  18 09:56:25  -115.815662c -7.28  -4.59c
iter:  19 09:57:13  -115.815638c -7.58c -4.75c

Converged after 19 iterations.

Dipole moment: (-2.478867, -5.552530, -0.029422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -196.360150
Potential:      +21.281111
External:        +0.000000
XC:             +63.565248
Entropy (-ST):   -2.334564
Local:           -3.134565
--------------------------
Free energy:   -116.982921
Extrapolated:  -115.815638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52570    1.40255
  0   301     -0.49880    1.28413
  0   302     -0.49108    1.24828
  0   303     -0.45575    1.07678

  1   300     -0.45202    1.05821
  1   301     -0.44626    1.02948
  1   302     -0.43263    0.96135
  1   303     -0.41379    0.86790


Fermi level: -0.44037

No gap

Forces in eV/Ang:
  0 Pd    0.00415    0.00229   -0.03307
  1 Pd   -0.00921   -0.01031   -0.01108
  2 Pd   -0.05368    0.08703    0.03630
  3 Pd    0.08691   -0.05525    0.04350
  4 Au   -0.00635   -0.02123    0.07748
  5 Pd   -0.00087   -0.00021    0.02068
  6 Pd    0.01758   -0.00519   -0.03151
  7 Pd   -0.00369   -0.03439    0.03370
  8 Pd   -0.00196    0.01628   -0.06744
  9 Pd    0.00452    0.00490   -0.03783
 10 Pd    0.01329   -0.01352    0.01095
 11 Pd    0.00199    0.00884    0.01307
 12 Pd   -0.01724   -0.05582    0.06040
 13 Pd    0.03458    0.02798   -0.02200
 14 Pd   -0.02766   -0.01016   -0.02597
 15 Pd    0.01179    0.01932    0.00653
 16 Pd    0.03616    0.00882    0.03664
 17 Pd   -0.00749    0.02837    0.05912
 18 Au   -0.00685   -0.01046    0.09563
 19 Au    0.01138    0.00378    0.04512
 20 Pd   -0.01489    0.01095    0.01064
 21 Pd    0.00880    0.00101    0.00808
 22 Pd    0.02781    0.03213   -0.02776
 23 Pd   -0.05751   -0.01690    0.05373
 24 Pd   -0.00737   -0.02990   -0.02695
 25 Pd    0.01874    0.01179   -0.01697
 26 Pd   -0.02260   -0.00622   -0.00934
 27 Pd    0.01112   -0.01842   -0.02971
 28 Au   -0.00587   -0.00196    0.09663
 29 Pd   -0.00122    0.01440   -0.01886
 30 Au   -0.00674   -0.00581   -0.08301
 31 Pd   -0.00138   -0.00183    0.01990
 32 Au   -0.00971   -0.00265   -0.06160
 33 Au   -0.00130   -0.00894   -0.06888
 34 Pd   -0.00271    0.00736   -0.01788
 35 Pd    0.01056    0.00988   -0.01565
 36 Pd   -0.04387    0.02271    0.03905
 37 Pd    0.02152    0.00903   -0.02995
 38 Pd    0.00829   -0.00774   -0.07359
 39 Pd   -0.01397   -0.01265   -0.05301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990175   -0.000509   10.024728    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979824    1.991226   10.025728    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000014    2.003623   11.992978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992049    0.013174   11.993440    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.989423    0.001836   13.998861    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009193    2.021023   14.001985    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988612    2.007375   16.014138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999530    0.010777   16.015458    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.972432    0.016892   17.981563    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998299    2.009822   17.987807    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.016569    4.010247   10.006326    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.961256    6.026054   10.009453    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001422    6.018313   11.994218    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.973901    4.001039   12.006318    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004047    4.007713   14.041004    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994546    6.001220   14.030793    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983165    6.011168   16.025472    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996538    4.000567   16.015104    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.970503    3.991984   18.087693    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996558    6.014732   18.078133    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.997099    0.026142   10.006407    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.992170    1.972839   10.008834    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991645    1.985112   12.005757    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984615    0.015824   11.993757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996724    0.016560   14.041210    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.967367    2.006559   14.031171    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999222    2.011205   16.012912    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981743    0.003906   16.023232    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.016155    0.018980   18.087977    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.978998    2.009932   17.989836    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.973720    3.986879    9.894649    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.009213    6.042797    9.996356    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.987139    6.037857   11.999175    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.004685    3.996829   11.998909    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.988363    3.998538   14.013157    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.979027    6.012751   14.029704    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003930    6.014204   16.009175    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978038    4.006307   16.007026    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.013835    3.992795   17.971751    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.978917    6.012374   17.984132    ( 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 09:58:23  -115.969063  -2.91
iter:   2 09:59:06  -119.011352  -2.69  -2.62
iter:   3 09:59:50  -115.870574  -3.09  -1.96
iter:   4 10:00:34  -115.832095  -3.95  -2.93
iter:   5 10:01:21  -115.831494c -4.64  -3.37
iter:   6 10:02:10  -115.829520c -5.22  -3.40
iter:   7 10:02:58  -115.828647c -5.25  -3.56
iter:   8 10:03:45  -115.829581c -5.57  -3.81
iter:   9 10:04:33  -115.828487c -5.87  -3.76
iter:  10 10:05:22  -115.828645c -6.14  -3.87
iter:  11 10:06:10  -115.828661c -6.30  -4.05c
iter:  12 10:06:57  -115.828633c -6.39  -4.15c
iter:  13 10:07:46  -115.828625c -6.62  -4.22c
iter:  14 10:08:33  -115.828574c -6.87  -4.45c
iter:  15 10:09:20  -115.828594c -7.20  -4.55c
iter:  16 10:10:09  -115.828502c -7.26  -4.58c
iter:  17 10:10:57  -115.828570c -7.68c -4.58c

Converged after 17 iterations.

Dipole moment: (-2.586382, -5.538705, -0.030810) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -196.854411
Potential:      +21.654695
External:        +0.000000
XC:             +63.663005
Entropy (-ST):   -2.332393
Local:           -3.125662
--------------------------
Free energy:   -116.994767
Extrapolated:  -115.828570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52687    1.39761
  0   301     -0.50235    1.28964
  0   302     -0.49267    1.24474
  0   303     -0.45727    1.07268

  1   300     -0.45664    1.06955
  1   301     -0.44775    1.02520
  1   302     -0.43485    0.96072
  1   303     -0.41734    0.87384


Fermi level: -0.44271

No gap

Forces in eV/Ang:
  0 Pd    0.00234    0.00082    0.01858
  1 Pd   -0.00799   -0.00923    0.00143
  2 Pd   -0.00579    0.01031    0.02578
  3 Pd    0.01324   -0.01131    0.03130
  4 Au    0.01300   -0.01563    0.04696
  5 Pd    0.00445    0.00511    0.02137
  6 Pd    0.01463    0.01240   -0.00511
  7 Pd    0.00299   -0.01313    0.01857
  8 Pd    0.00197    0.01005   -0.01652
  9 Pd   -0.00497   -0.00448    0.00446
 10 Pd   -0.00250   -0.00332    0.00533
 11 Pd    0.00325    0.01018   -0.00278
 12 Pd   -0.00929   -0.01814    0.02782
 13 Pd    0.01198    0.00355   -0.00943
 14 Pd   -0.00346    0.01860   -0.04111
 15 Pd    0.01450   -0.00856   -0.00602
 16 Pd    0.01058   -0.01142    0.00200
 17 Pd   -0.00334    0.01891   -0.01051
 18 Au   -0.00373   -0.00395    0.04226
 19 Au    0.00113    0.00308    0.04499
 20 Pd   -0.00542   -0.00525    0.00485
 21 Pd    0.01060    0.00228   -0.00856
 22 Pd   -0.00268    0.01213   -0.01483
 23 Pd   -0.01620   -0.01479    0.02295
 24 Pd   -0.00085   -0.02457   -0.04247
 25 Pd   -0.00467    0.01087   -0.01734
 26 Pd   -0.00673   -0.00889   -0.03542
 27 Pd   -0.02112   -0.01585   -0.01990
 28 Au    0.00363    0.00146    0.04212
 29 Pd    0.00172    0.00153   -0.00625
 30 Au   -0.00420   -0.00331   -0.05220
 31 Pd    0.00354    0.00302    0.00049
 32 Au   -0.00417    0.01281   -0.03048
 33 Au    0.01234    0.00227   -0.03862
 34 Pd   -0.01032    0.01592    0.05852
 35 Pd   -0.00628   -0.00747    0.01940
 36 Pd   -0.00283    0.00091   -0.00394
 37 Pd    0.00536    0.02227   -0.02916
 38 Pd    0.00879    0.00419   -0.01699
 39 Pd   -0.00823   -0.00719   -0.01553

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990948   -0.000247   10.028269    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.977150    1.988299   10.027455    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999169    2.005252   11.998225    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994123    0.011723   11.999617    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.991537    0.000003   14.004004    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010031    2.021937   14.003998    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990930    2.010564   16.012127    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001988    0.007650   16.020103    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971349    0.020214   17.973508    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998332    2.009874   17.983959    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.019608    4.009343   10.006397    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.959044    6.028201   10.009890    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000413    6.015697   12.000424    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.977902    4.002129   12.003990    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003974    4.009450   14.038594    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996617    5.999897   14.032106    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987068    6.007616   16.029488    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993656    4.004562   16.017822    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.968588    3.989782   18.101609    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.997370    6.014992   18.089499    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.995726    0.028501   10.006414    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994344    1.970434   10.008242    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.992179    1.989007   12.002550    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982210    0.014379   11.999132    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996202    0.013845   14.038647    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.966537    2.008142   14.029808    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.998018    2.007891   16.008607    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.977457    0.002293   16.020655    ( 0.0000,  0.0000,  0.0000)
  28 Au     7.017677    0.020636   18.101918    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.978691    2.011040   17.985110    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.971466    3.984913    9.877773    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.011224    6.044727    9.997376    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.987511    6.035649   11.991924    ( 0.0000,  0.0000,  0.0000)
  33 Au     1.002492    3.997807   11.990430    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987286    4.000905   14.016398    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.977634    6.011208   14.030982    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000939    6.017063   16.010994    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981203    4.008600   16.001807    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.016446    3.991579   17.962623    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.976920    6.010524   17.976797    ( 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 10:12:06  -115.843453  -3.20
iter:   2 10:12:54  -115.840161  -4.01  -3.21
iter:   3 10:13:42  -115.853457c -4.50  -3.28
iter:   4 10:14:27  -115.834942c -4.86  -3.06
iter:   5 10:15:13  -115.834782c -5.37  -3.53
iter:   6 10:16:01  -115.834362c -5.47  -3.62
iter:   7 10:16:47  -115.834045c -5.52  -3.80
iter:   8 10:17:33  -115.834016c -5.98  -4.04c
iter:   9 10:18:20  -115.834190c -6.29  -4.12c
iter:  10 10:19:08  -115.833924c -6.40  -4.15c
iter:  11 10:19:53  -115.834167c -6.59  -4.02c
iter:  12 10:20:39  -115.834073c -6.66  -4.29c
iter:  13 10:21:26  -115.834039c -7.06  -4.57c
iter:  14 10:22:13  -115.834021c -7.23  -4.69c
iter:  15 10:22:59  -115.833998c -7.43c -4.79c

Converged after 15 iterations.

Dipole moment: (-2.689519, -5.320599, -0.031978) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -197.552478
Potential:      +22.232230
External:        +0.000000
XC:             +63.784740
Entropy (-ST):   -2.330676
Local:           -3.133152
--------------------------
Free energy:   -116.999336
Extrapolated:  -115.833998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.52868    1.39585
  0   301     -0.50496    1.29143
  0   302     -0.49401    1.24055
  0   303     -0.45926    1.07150

  1   300     -0.46088    1.07953
  1   301     -0.44934    1.02202
  1   302     -0.43668    0.95876
  1   303     -0.42006    0.87623


Fermi level: -0.44494

No gap

Forces in eV/Ang:
  0 Pd    0.00053   -0.00246    0.03126
  1 Pd   -0.00621   -0.00691    0.00471
  2 Pd   -0.00043   -0.00004    0.01375
  3 Pd    0.00117   -0.00301    0.01098
  4 Au    0.00040   -0.01019    0.03401
  5 Pd    0.00671    0.00667    0.00829
  6 Pd   -0.00154    0.01350   -0.00445
  7 Pd    0.00874   -0.01036    0.00850
  8 Pd   -0.00197   -0.00352    0.00193
  9 Pd    0.00247    0.00207    0.01455
 10 Pd   -0.00542   -0.00068    0.00742
 11 Pd    0.00063    0.00942   -0.00308
 12 Pd   -0.00128   -0.00275    0.00237
 13 Pd    0.00528   -0.00498   -0.00626
 14 Pd   -0.00035    0.01114   -0.04124
 15 Pd    0.01306   -0.00420   -0.01766
 16 Pd    0.00319   -0.00356    0.00058
 17 Pd   -0.00076    0.00684   -0.00268
 18 Au    0.00131    0.00510    0.00222
 19 Au   -0.00112   -0.00113    0.02583
 20 Pd   -0.00250   -0.00846    0.00655
 21 Pd    0.00995    0.00046   -0.00495
 22 Pd   -0.00712    0.00850   -0.00412
 23 Pd    0.00146   -0.00564    0.00508
 24 Pd   -0.00669   -0.01435   -0.03935
 25 Pd   -0.00063    0.01018   -0.02084
 26 Pd   -0.00218   -0.00419   -0.01358
 27 Pd   -0.00831   -0.00398   -0.01111
 28 Au    0.00280    0.00019    0.00227
 29 Pd   -0.00096   -0.00009   -0.00860
 30 Au   -0.00211   -0.00089   -0.01920
 31 Pd    0.00664    0.00616   -0.01051
 32 Au   -0.00448    0.00348   -0.00639
 33 Au    0.00310   -0.00376   -0.00404
 34 Pd    0.00007    0.00908    0.02437
 35 Pd   -0.00457   -0.00576    0.00237
 36 Pd   -0.00529    0.00214    0.00386
 37 Pd    0.00537    0.00200   -0.00643
 38 Pd   -0.00068    0.00450    0.00062
 39 Pd   -0.00009   -0.00115    0.00584

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.026    19.026   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.533    81.533   1.5% ||
Hamiltonian:                                13.688     0.088   0.0% |
 Atomic:                                     3.687     2.917   0.1% |
  XC Correction:                             0.770     0.770   0.0% |
 Calculate atomic Hamiltonians:              6.581     6.581   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 3.277     3.277   0.1% |
LCAO initialization:                        99.487     0.599   0.0% |
 LCAO eigensolver:                          11.055     0.003   0.0% |
  Calculate projections:                     0.104     0.104   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.688     0.688   0.0% |
  Potential matrix:                         10.087    10.087   0.2% |
  Sum over cells:                            0.103     0.103   0.0% |
 LCAO to grid:                              85.621    85.621   1.6% ||
 Set positions (LCAO WFS):                   2.213     0.510   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.262     1.262   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.789     0.789   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                5021.020    20.906   0.4% |
 Davidson:                                4360.545   783.354  14.9% |-----|
  Apply H:                                 447.436   436.435   8.3% |--|
   HMM T:                                   11.001    11.001   0.2% |
  Subspace diag:                           749.254     0.035   0.0% |
   calc_h_matrix:                          558.210   109.041   2.1% ||
    Apply H:                               449.170   437.625   8.3% |--|
     HMM T:                                 11.545    11.545   0.2% |
   diagonalize:                             13.183    13.183   0.3% |
   rotate_psi:                             177.826   177.826   3.4% ||
  calc. matrices:                         1539.207   659.129  12.5% |----|
   Apply H:                                880.077   857.958  16.3% |------|
    HMM T:                                  22.119    22.119   0.4% |
  diagonalize:                             514.985   514.985   9.8% |---|
  rotate_psi:                              326.308   326.308   6.2% |-|
 Density:                                  403.713     0.007   0.0% |
  Atomic density matrices:                   1.387     1.387   0.0% |
  Mix:                                     162.514   162.514   3.1% ||
  Multipole moments:                         0.100     0.100   0.0% |
  Pseudo density:                          239.705   239.698   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              219.609     1.549   0.0% |
  Atomic:                                   29.322    14.320   0.3% |
   XC Correction:                           15.002    15.002   0.3% |
  Calculate atomic Hamiltonians:           126.560   126.560   2.4% ||
  Communicate:                               0.032     0.032   0.0% |
  Poisson:                                   0.923     0.923   0.0% |
  XC 3D grid:                               61.224    61.224   1.2% |
 Orthonormalize:                            16.246     0.003   0.0% |
  calc_s_matrix:                             2.473     2.473   0.0% |
  inverse-cholesky:                          0.251     0.251   0.0% |
  projections:                               9.241     9.241   0.2% |
  rotate_psi_s:                              4.278     4.278   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.805    31.805   0.6% |
-------------------------------------------------------------------
Total:                                              5267.391 100.0%

Memory usage: 1002.49 MiB
Date: Mon Mar 27 10:23:14 2023
