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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 09:47:34 2023
Arch:   x86_64
Pid:    97544
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: -9041063.528220

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): 2

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

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

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: 185.44 MiB
  Calculator: 467.56 MiB
    Density: 27.02 MiB
      Arrays: 11.11 MiB
      Localized functions: 11.64 MiB
      Mixer: 4.27 MiB
    Hamiltonian: 7.55 MiB
      Arrays: 7.26 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.28 MiB
    Wavefunctions: 432.99 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 1.04 MiB
      Projectors: 1.41 MiB
      PW-descriptor: 8.78 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdAu      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 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     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 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:48:52  -151.709435
iter:   2 09:49:11  -141.895512  -1.27  -1.20
iter:   3 09:49:29  -146.288047  -1.48  -1.27
iter:   4 09:49:47  -149.571621  -1.12  -1.26
iter:   5 09:50:06  -138.948057  -0.56  -1.29
iter:   6 09:50:25  -125.317122  -1.73  -1.67
iter:   7 09:50:45  -119.044132  -1.68  -1.77
iter:   8 09:51:04  -118.507082  -2.32  -1.83
iter:   9 09:51:22  -120.685242  -2.16  -1.94
iter:  10 09:51:41  -117.689697  -2.50  -1.87
iter:  11 09:51:59  -117.444647  -3.04  -2.10
iter:  12 09:52:18  -117.323988  -2.61  -2.19
iter:  13 09:52:37  -117.186580c -3.15  -2.33
iter:  14 09:52:56  -117.157964c -3.28  -2.41
iter:  15 09:53:15  -117.289916c -3.38  -2.49
iter:  16 09:53:34  -117.167483c -3.47  -2.47
iter:  17 09:53:53  -117.073479c -3.61  -2.53
iter:  18 09:54:12  -117.067434c -4.14  -2.84
iter:  19 09:54:30  -117.064179c -4.34  -2.99
iter:  20 09:54:49  -117.061357c -4.71  -3.03
iter:  21 09:55:15  -117.062713c -5.15  -3.24
iter:  22 09:55:40  -117.060054c -5.26  -3.29
iter:  23 09:56:04  -117.059697c -5.60  -3.59
iter:  24 09:56:27  -117.059456c -5.39  -3.66
iter:  25 09:56:51  -117.059601c -6.05  -3.92
iter:  26 09:57:15  -117.059367c -6.61  -3.88
iter:  27 09:57:40  -117.059416c -6.57  -4.04c
iter:  28 09:58:04  -117.059300c -6.49  -4.13c
iter:  29 09:58:28  -117.059324c -7.19  -4.14c
iter:  30 09:58:53  -117.059337c -7.04  -4.27c
iter:  31 09:59:18  -117.059352c -7.36  -4.37c
iter:  32 09:59:42  -117.059385c -7.52c -4.55c

Converged after 32 iterations.

Dipole moment: (-5.212434, -0.000000, 0.019214) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -182.864449
Potential:      +14.074580
External:        +0.000000
XC:             +55.685896
Entropy (-ST):   -2.164161
Local:           -2.873331
--------------------------
Free energy:   -118.141465
Extrapolated:  -117.059385

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.28729    1.23598
  0   304     -0.26369    1.12191
  0   305     -0.24066    1.00735
  0   306     -0.19151    0.76603

  1   303     -0.32227    1.39305
  1   304     -0.29602    1.27678
  1   305     -0.27620    1.18300
  1   306     -0.24694    1.03874


Fermi level: -0.23918

No gap

Forces in eV/Ang:
  0 Pd   -0.12637    0.00000   -0.20781
  1 Pd    0.11520    0.12714   -0.02871
  2 Au   -0.01140    0.16527   -0.30994
  3 Au    0.50726    0.00000   -0.29677
  4 Au   -0.16459    0.00000    0.51448
  5 Pd    0.26111    0.28734    0.25989
  6 Pd    0.07178   -0.02739   -0.07641
  7 Pd    0.27644    0.00000    0.20027
  8 Au   -0.03524    0.00000    0.30233
  9 Pd    0.20196   -0.13475    0.03428
 10 Pd    0.12492    0.00000   -0.16349
 11 Pd    0.11520   -0.12714   -0.02871
 12 Au   -0.01140   -0.16527   -0.30994
 13 Pd    0.24608    0.00000   -0.14650
 14 Pd    0.25527    0.00000    0.25515
 15 Pd    0.26111   -0.28734    0.25989
 16 Pd    0.07178    0.02739   -0.07641
 17 Pd    0.15841    0.00000   -0.16064
 18 Au   -0.10423    0.00000    0.57864
 19 Pd    0.20196    0.13475    0.03428
 20 Au    0.09363    0.00000   -0.46603
 21 Pd    0.13128    0.00000    0.07238
 22 Pd   -0.11253   -0.13579   -0.03570
 23 Pd    0.00511   -0.00841   -0.08260
 24 Pd   -0.35368    0.00000   -0.24466
 25 Pd    0.14393    0.00000    0.12171
 26 Pd   -0.26495   -0.12337    0.11187
 27 Pd   -0.09600   -0.16313    0.02058
 28 Pd   -0.25801    0.00000    0.07716
 29 Pd    0.02969    0.00000   -0.23145
 30 Pd   -0.18414   -0.16427   -0.03382
 31 Pd   -0.13784    0.00000    0.11323
 32 Pd   -0.11253    0.13579   -0.03570
 33 Pd    0.00511    0.00841   -0.08260
 34 Au   -0.32946    0.00000   -0.15958
 35 Pd   -0.24362    0.00000    0.02928
 36 Pd   -0.26495    0.12337    0.11187
 37 Pd   -0.09600    0.16313    0.02058
 38 Au   -0.17626    0.00000    0.06195
 39 Pd   -0.00305    0.00000    0.07323
 40 Pd   -0.18414    0.16427   -0.03382

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975572    0.000000    9.979219    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005176    2.018162    9.997129    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.987069    2.021974   11.974453    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.044383    0.000000   11.975770    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971750    0.000000   14.062343    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.019767    2.034181   14.036884    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995388    2.002708   16.008701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.021300    0.000000   16.036370    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.984685    0.000000   18.052023    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013853    1.991973   18.025217    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000701    4.010895    9.983651    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005176    6.003628    9.997129    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.987069    5.999815   11.974453    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018265    4.010895   11.990797    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.013736    4.010895   14.036410    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.019767    5.987609   14.036884    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995388    6.019082   16.008701    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009498    4.010895   16.000278    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.977786    4.010895   18.079653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013853    6.029817   18.025217    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.003019    4.010895   19.980634    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.012232    0.000000   10.007238    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971508    1.991868    9.996430    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999615    2.004606   11.997187    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.947393    0.000000   11.980982    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013497    0.000000   14.023066    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956267    1.993110   14.022081    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989504    1.989135   16.018400    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.956961    0.000000   16.024058    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002073    0.000000   17.998644    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964348    1.989020   18.018408    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985320    4.010895   10.011323    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.971508    6.029921    9.996430    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999615    6.017183   11.997187    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.949816    4.010895   11.989490    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974742    4.010895   14.013823    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.956267    6.028680   14.022081    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989504    6.032655   16.018400    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.965135    4.010895   16.022538    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.998799    4.010895   18.029113    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964348    6.032770   18.018408    ( 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 10:00:19  -122.153102  -1.47
iter:   2 10:00:42  -133.116863  -1.55  -1.90
iter:   3 10:01:06  -120.456747  -1.89  -1.63
iter:   4 10:01:31  -117.679691  -2.55  -2.01
iter:   5 10:01:56  -117.460099  -3.01  -2.38
iter:   6 10:02:19  -117.389344c -3.24  -2.49
iter:   7 10:02:42  -117.269012c -3.21  -2.53
iter:   8 10:03:05  -117.252776c -4.23  -2.84
iter:   9 10:03:30  -117.247836c -4.01  -2.91
iter:  10 10:03:55  -117.249102c -4.53  -3.00
iter:  11 10:04:19  -117.243453c -4.72  -3.02
iter:  12 10:04:44  -117.243128c -4.53  -3.17
iter:  13 10:05:09  -117.241024c -5.09  -3.21
iter:  14 10:05:33  -117.241033c -5.15  -3.39
iter:  15 10:05:56  -117.240327c -5.28  -3.48
iter:  16 10:06:21  -117.239746c -5.39  -3.71
iter:  17 10:06:44  -117.239574c -5.69  -3.90
iter:  18 10:07:09  -117.239502c -6.13  -4.00c
iter:  19 10:07:34  -117.239385c -6.35  -4.08c
iter:  20 10:07:59  -117.239732c -6.50  -4.00
iter:  21 10:08:24  -117.239471c -6.69  -4.04c
iter:  22 10:08:47  -117.239498c -6.86  -4.36c
iter:  23 10:09:10  -117.239507c -7.03  -4.47c
iter:  24 10:09:32  -117.239499c -7.18  -4.59c
iter:  25 10:09:58  -117.239516c -7.33  -4.70c
iter:  26 10:10:22  -117.239448c -7.74c -4.82c

Converged after 26 iterations.

Dipole moment: (-7.765967, -0.000000, 0.022875) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -189.933722
Potential:      +20.301725
External:        +0.000000
XC:             +56.352573
Entropy (-ST):   -2.172799
Local:           -2.873625
--------------------------
Free energy:   -118.325847
Extrapolated:  -117.239448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.29616    1.27930
  0   304     -0.26745    1.14240
  0   305     -0.24053    1.00878
  0   306     -0.19272    0.77373

  1   303     -0.32607    1.41075
  1   304     -0.28830    1.24272
  1   305     -0.27233    1.16624
  1   306     -0.24531    1.03268


Fermi level: -0.23877

No gap

Forces in eV/Ang:
  0 Pd   -0.02858    0.00000   -0.07836
  1 Pd    0.07930    0.06510   -0.10273
  2 Au    0.03479   -0.09995    0.10317
  3 Au   -0.16781    0.00000    0.15219
  4 Au    0.14241    0.00000   -0.22664
  5 Pd    0.00851   -0.08029   -0.05958
  6 Pd    0.01938    0.07849    0.16849
  7 Pd   -0.00718    0.00000    0.07338
  8 Au   -0.02345    0.00000    0.12310
  9 Pd    0.07917   -0.08832   -0.02272
 10 Pd    0.03518    0.00000   -0.17032
 11 Pd    0.07930   -0.06510   -0.10273
 12 Au    0.03479    0.09995    0.10317
 13 Pd    0.03977    0.00000   -0.03067
 14 Pd   -0.05240    0.00000   -0.04228
 15 Pd    0.00851    0.08029   -0.05958
 16 Pd    0.01938   -0.07849    0.16849
 17 Pd   -0.00193    0.00000    0.24163
 18 Au   -0.18360    0.00000    0.12538
 19 Pd    0.07917    0.08832   -0.02272
 20 Au    0.13039    0.00000   -0.17520
 21 Pd    0.09750    0.00000   -0.17445
 22 Pd   -0.08262   -0.05132   -0.10395
 23 Pd    0.00152    0.02225    0.00885
 24 Pd    0.05608    0.00000    0.01041
 25 Pd   -0.04880    0.00000   -0.01247
 26 Pd   -0.04509    0.04041   -0.04968
 27 Pd   -0.01346    0.01681    0.05160
 28 Pd   -0.03104    0.00000    0.13242
 29 Pd    0.03491    0.00000    0.01054
 30 Pd   -0.09447   -0.08140   -0.03508
 31 Pd   -0.07739    0.00000   -0.07371
 32 Pd   -0.08262    0.05132   -0.10395
 33 Pd    0.00152   -0.02225    0.00885
 34 Au    0.00246    0.00000    0.06702
 35 Pd    0.04184    0.00000    0.00270
 36 Pd   -0.04509   -0.04041   -0.04968
 37 Pd   -0.01346   -0.01681    0.05160
 38 Au    0.00883    0.00000    0.08414
 39 Pd    0.06518    0.00000   -0.01330
 40 Pd   -0.09447    0.08140   -0.03508

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970373    0.000000    9.967582    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.015158    2.026970    9.986474    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990279    2.015258   11.978754    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.037446    0.000000   11.985145    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.982659    0.000000   14.049753    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025537    2.031706   14.035928    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998651    2.009916   16.023842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.025814    0.000000   16.047375    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.981711    0.000000   18.069849    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.025460    1.980734   18.023629    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006523    4.010895    9.963799    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.015158    5.994819    9.986474    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990279    6.006531   11.978754    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.026827    4.010895   11.985011    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.013400    4.010895   14.037067    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.025537    5.990084   14.035928    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998651    6.011873   16.023842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.012300    4.010895   16.021028    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.957746    4.010895   18.102923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.025460    6.041055   18.023629    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.017622    4.010895   19.954588    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024308    0.000000    9.991435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.961251    1.984252    9.985524    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999861    2.006637   11.996498    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.946233    0.000000   11.977385    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011412    0.000000   14.024137    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.946824    1.994757   14.019305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986366    1.987708   16.023868    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.949032    0.000000   16.038548    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006069    0.000000   17.995310    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951571    1.977905   18.014316    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.975098    4.010895   10.006206    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.961251    6.037537    9.985524    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999861    6.015152   11.996498    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.943835    4.010895   11.993073    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974259    4.010895   14.014643    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.946824    6.027033   14.019305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986366    6.034081   16.023868    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.962675    4.010895   16.031990    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.005157    4.010895   18.029187    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.951571    6.043884   18.014316    ( 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 10:10:59  -121.461779  -2.17
iter:   2 10:11:23  -159.204574  -1.28  -1.90
iter:   3 10:11:47  -120.925167  -1.86  -1.42
iter:   4 10:12:10  -117.632433  -2.38  -2.05
iter:   5 10:12:34  -117.358437  -3.11  -2.58
iter:   6 10:12:59  -117.344332c -3.87  -2.83
iter:   7 10:13:24  -117.296080c -3.88  -2.82
iter:   8 10:13:49  -117.291686c -4.55  -3.08
iter:   9 10:14:15  -117.288616c -4.59  -3.16
iter:  10 10:14:40  -117.285977c -4.82  -3.30
iter:  11 10:15:05  -117.285788c -5.32  -3.43
iter:  12 10:15:29  -117.295830c -4.90  -3.49
iter:  13 10:15:55  -117.284131c -5.34  -3.11
iter:  14 10:16:19  -117.284005c -5.87  -3.74
iter:  15 10:16:45  -117.283730c -5.93  -3.81
iter:  16 10:17:11  -117.283644c -6.35  -3.93
iter:  17 10:17:38  -117.283516c -6.22  -4.05c
iter:  18 10:18:02  -117.283501c -6.75  -4.22c
iter:  19 10:18:26  -117.283483c -7.00  -4.36c
iter:  20 10:18:50  -117.283460c -6.92  -4.48c
iter:  21 10:19:15  -117.283544c -7.26  -4.67c
iter:  22 10:19:41  -117.283466c -7.63c -4.55c

Converged after 22 iterations.

Dipole moment: (-8.592698, -0.000000, 0.017880) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -192.937059
Potential:      +22.758021
External:        +0.000000
XC:             +56.872921
Entropy (-ST):   -2.170842
Local:           -2.891928
--------------------------
Free energy:   -118.368887
Extrapolated:  -117.283466

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30170    1.29699
  0   304     -0.27054    1.14929
  0   305     -0.24195    1.00748
  0   306     -0.19729    0.78747

  1   303     -0.33128    1.42527
  1   304     -0.29106    1.24776
  1   305     -0.27442    1.16821
  1   306     -0.24520    1.02371


Fermi level: -0.24046

No gap

Forces in eV/Ang:
  0 Pd    0.01519    0.00000   -0.02492
  1 Pd    0.03286   -0.01508   -0.03583
  2 Au   -0.01059    0.02529   -0.02734
  3 Au   -0.02700    0.00000   -0.06689
  4 Au   -0.00567    0.00000    0.03864
  5 Pd   -0.02585   -0.01712    0.00668
  6 Pd   -0.00476   -0.00337    0.07716
  7 Pd   -0.10366    0.00000   -0.00954
  8 Au   -0.00768    0.00000    0.07081
  9 Pd    0.01549   -0.05008    0.01231
 10 Pd   -0.01936    0.00000   -0.01635
 11 Pd    0.03286    0.01508   -0.03583
 12 Au   -0.01059   -0.02529   -0.02734
 13 Pd   -0.06600    0.00000    0.00937
 14 Pd   -0.02340    0.00000   -0.01945
 15 Pd   -0.02585    0.01712    0.00668
 16 Pd   -0.00476    0.00337    0.07716
 17 Pd   -0.04518    0.00000    0.14057
 18 Au   -0.12943    0.00000    0.08585
 19 Pd    0.01549    0.05008    0.01231
 20 Au    0.09446    0.00000   -0.08391
 21 Pd   -0.02351    0.00000   -0.07154
 22 Pd   -0.02194    0.01695   -0.03092
 23 Pd   -0.01691   -0.03593   -0.02538
 24 Pd    0.04724    0.00000    0.02849
 25 Pd   -0.01817    0.00000   -0.00644
 26 Pd    0.03836   -0.00759    0.02287
 27 Pd    0.00338    0.04688   -0.01614
 28 Pd    0.11810    0.00000   -0.06272
 29 Pd    0.00275    0.00000    0.09893
 30 Pd   -0.04690   -0.03471    0.01866
 31 Pd    0.01171    0.00000   -0.07350
 32 Pd   -0.02194   -0.01695   -0.03092
 33 Pd   -0.01691    0.03593   -0.02538
 34 Au    0.11773    0.00000   -0.06524
 35 Pd    0.00769    0.00000    0.05625
 36 Pd    0.03836    0.00759    0.02287
 37 Pd    0.00338   -0.04688   -0.01614
 38 Au    0.03729    0.00000    0.01183
 39 Pd    0.09034    0.00000   -0.01210
 40 Pd   -0.04690    0.03471    0.01866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.969603    0.000000    9.958861    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.023760    2.029175    9.977667    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.990158    2.016606   11.975482    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.033867    0.000000   11.978985    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.985416    0.000000   14.052200    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.025867    2.030021   14.037681    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999694    2.012190   16.039059    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.015997    0.000000   16.051499    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.979408    0.000000   18.087209    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.032961    1.969386   18.024715    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007009    4.010895    9.953145    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.023760    5.992614    9.977667    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990158    6.005184   11.975482    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.023158    4.010895   11.983181    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.011611    4.010895   14.036162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.025867    5.991768   14.037681    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999694    6.009600   16.039059    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008537    4.010895   16.045959    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.933169    4.010895   18.125676    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.032961    6.052403   18.024715    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.035636    4.010895   19.931546    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.026763    0.000000    9.976641    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.953918    1.982706    9.977196    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997868    2.002900   11.992642    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.949927    0.000000   11.978319    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009036    0.000000   14.024357    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.946596    1.993841   14.021631    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985078    1.992201   16.024099    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.959407    0.000000   16.036778    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008130    0.000000   18.005223    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.939772    1.968382   18.014875    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971863    4.010895    9.995566    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.953918    6.039083    9.977196    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997868    6.018890   11.992642    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.954574    4.010895   11.985526    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973820    4.010895   14.022145    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.946596    6.027949   14.021631    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985078    6.029589   16.024099    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.965496    4.010895   16.037490    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.018938    4.010895   18.028067    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.939772    6.053408   18.014875    ( 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 10:20:18  -119.068391  -2.38
iter:   2 10:20:43  -136.068773  -1.69  -2.09
iter:   3 10:21:08  -118.874213  -2.22  -1.61
iter:   4 10:21:33  -117.453738  -2.76  -2.22
iter:   5 10:21:58  -117.331478  -3.49  -2.69
iter:   6 10:22:24  -117.331765c -4.36  -2.99
iter:   7 10:22:50  -117.313470c -4.42  -2.99
iter:   8 10:23:15  -117.311441c -4.72  -3.24
iter:   9 10:23:40  -117.310272c -4.79  -3.35
iter:  10 10:24:05  -117.309315c -5.59  -3.51
iter:  11 10:24:30  -117.309608c -5.75  -3.58
iter:  12 10:24:54  -117.308543c -5.40  -3.63
iter:  13 10:25:19  -117.308567c -6.19  -3.83
iter:  14 10:25:44  -117.308426c -6.25  -3.96
iter:  15 10:26:09  -117.308252c -6.07  -3.94
iter:  16 10:26:32  -117.308229c -6.59  -4.25c
iter:  17 10:26:57  -117.308144c -6.81  -4.38c
iter:  18 10:27:20  -117.308177c -7.02  -4.43c
iter:  19 10:27:44  -117.308130c -7.32  -4.63c
iter:  20 10:28:10  -117.308182c -7.51c -4.64c

Converged after 20 iterations.

Dipole moment: (-8.623536, -0.000000, 0.013487) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.073823
Potential:      +25.333350
External:        +0.000000
XC:             +57.412086
Entropy (-ST):   -2.166869
Local:           -2.896360
--------------------------
Free energy:   -118.391617
Extrapolated:  -117.308182

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30611    1.30037
  0   304     -0.27608    1.15842
  0   305     -0.24615    1.01015
  0   306     -0.20221    0.79346

  1   303     -0.33693    1.43335
  1   304     -0.29897    1.26757
  1   305     -0.27897    1.17251
  1   306     -0.24654    1.01207


Fermi level: -0.24412

No gap

Forces in eV/Ang:
  0 Pd    0.01301    0.00000    0.00226
  1 Pd   -0.00522   -0.02480   -0.01177
  2 Au    0.00209   -0.00103   -0.05054
  3 Au   -0.01180    0.00000   -0.07555
  4 Au   -0.00897    0.00000    0.02634
  5 Pd   -0.03934    0.01809    0.02006
  6 Pd   -0.00851   -0.00286    0.03123
  7 Pd   -0.02501    0.00000   -0.01689
  8 Au   -0.01287    0.00000    0.05159
  9 Pd   -0.01138   -0.01380    0.02954
 10 Pd   -0.00814    0.00000   -0.00185
 11 Pd   -0.00522    0.02480   -0.01177
 12 Au    0.00209    0.00103   -0.05054
 13 Pd   -0.02096    0.00000    0.01059
 14 Pd    0.00930    0.00000    0.03105
 15 Pd   -0.03934   -0.01809    0.02006
 16 Pd   -0.00851    0.00286    0.03123
 17 Pd   -0.06895    0.00000    0.04386
 18 Au   -0.04798    0.00000    0.07158
 19 Pd   -0.01138    0.01380    0.02954
 20 Au    0.04814    0.00000   -0.02320
 21 Pd   -0.03611    0.00000   -0.02148
 22 Pd    0.00491    0.01865   -0.00409
 23 Pd    0.01353    0.01164   -0.00656
 24 Pd    0.02255    0.00000   -0.00152
 25 Pd   -0.01360    0.00000    0.00788
 26 Pd    0.04037    0.00987    0.00627
 27 Pd    0.00607   -0.02030   -0.01977
 28 Pd    0.03811    0.00000   -0.04348
 29 Pd   -0.00780    0.00000    0.03405
 30 Pd   -0.01628   -0.02159    0.03709
 31 Pd    0.04167    0.00000   -0.01564
 32 Pd    0.00491   -0.01865   -0.00409
 33 Pd    0.01353   -0.01164   -0.00656
 34 Au   -0.01732    0.00000   -0.03843
 35 Pd    0.00642    0.00000   -0.01517
 36 Pd    0.04037   -0.00987    0.00627
 37 Pd    0.00607    0.02030   -0.01977
 38 Au    0.05695    0.00000   -0.02959
 39 Pd    0.07309    0.00000   -0.00485
 40 Pd   -0.01628    0.02159    0.03709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.970061    0.000000    9.953504    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.028204    2.028251    9.970415    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.991208    2.015314   11.967637    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.029345    0.000000   11.967593    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.987530    0.000000   14.054127    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021407    2.031711   14.041156    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999536    2.014223   16.052439    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010110    0.000000   16.052959    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.975961    0.000000   18.105143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.036514    1.960826   18.029216    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.007353    4.010895    9.944561    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.028204    5.993539    9.970415    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991208    6.006476   11.967637    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.020869    4.010895   11.982776    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.012429    4.010895   14.040836    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.021407    5.990079   14.041156    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999536    6.007567   16.052439    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997469    4.010895   16.065781    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.912940    4.010895   18.149809    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.036514    6.060963   18.029216    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.052432    4.010895   19.914080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.024977    0.000000    9.964730    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.949776    1.983189    9.971214    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999346    2.003944   11.990190    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.954222    0.000000   11.977469    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.005711    0.000000   14.025922    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.950364    1.995418   14.022711    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.984808    1.990183   16.022469    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.966666    0.000000   16.033050    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008580    0.000000   18.012820    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.930304    1.959250   18.019742    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.974690    4.010895    9.988487    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.949776    6.038600    9.971214    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999346    6.017846   11.990190    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.953920    4.010895   11.978000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.974484    4.010895   14.022483    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.950364    6.026372   14.022711    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984808    6.031607   16.022469    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.974499    4.010895   16.037050    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036160    4.010895   18.026994    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.930304    6.062539   18.019742    ( 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 10:28:48  -118.011245  -2.53
iter:   2 10:29:13  -119.240182  -2.40  -2.28
iter:   3 10:29:38  -118.723115  -2.65  -2.11
iter:   4 10:30:03  -117.345486  -3.33  -2.17
iter:   5 10:30:27  -117.328467  -4.15  -3.07
iter:   6 10:30:49  -117.324260c -4.53  -3.17
iter:   7 10:31:13  -117.321259c -4.92  -3.32
iter:   8 10:31:37  -117.321235c -5.06  -3.39
iter:   9 10:32:01  -117.320036c -5.59  -3.55
iter:  10 10:32:24  -117.321186c -5.92  -3.68
iter:  11 10:32:47  -117.320113c -5.52  -3.64
iter:  12 10:33:09  -117.320042c -6.26  -3.92
iter:  13 10:33:32  -117.320075c -6.46  -4.00
iter:  14 10:33:56  -117.319840c -6.24  -4.12c
iter:  15 10:34:19  -117.319902c -6.63  -4.23c
iter:  16 10:34:44  -117.319719c -6.98  -4.31c
iter:  17 10:35:05  -117.319776c -7.10  -4.23c
iter:  18 10:35:24  -117.319777c -7.22  -4.45c
iter:  19 10:35:42  -117.319740c -7.68c -4.56c

Converged after 19 iterations.

Dipole moment: (-8.446415, -0.000000, 0.010236) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -198.985982
Potential:      +27.737424
External:        +0.000000
XC:             +57.916129
Entropy (-ST):   -2.163529
Local:           -2.905547
--------------------------
Free energy:   -118.401505
Extrapolated:  -117.319740

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31000    1.29962
  0   304     -0.28212    1.16810
  0   305     -0.25239    1.02110
  0   306     -0.20640    0.79412

  1   303     -0.34187    1.43698
  1   304     -0.30628    1.28262
  1   305     -0.28463    1.18030
  1   306     -0.24923    1.00528


Fermi level: -0.24817

No gap

Forces in eV/Ang:
  0 Pd   -0.00298    0.00000   -0.01511
  1 Pd   -0.01219   -0.00430   -0.00333
  2 Au   -0.00834    0.02498   -0.02231
  3 Au    0.04689    0.00000   -0.00881
  4 Au   -0.00526    0.00000    0.00733
  5 Pd   -0.01899    0.01859    0.00187
  6 Pd   -0.01045   -0.03041    0.00915
  7 Pd   -0.00134    0.00000    0.00137
  8 Au   -0.00834    0.00000    0.01633
  9 Pd   -0.01664    0.00905    0.01847
 10 Pd   -0.00063    0.00000    0.01291
 11 Pd   -0.01219    0.00430   -0.00333
 12 Au   -0.00834   -0.02498   -0.02231
 13 Pd   -0.00217    0.00000   -0.01124
 14 Pd    0.00939    0.00000   -0.01715
 15 Pd   -0.01899   -0.01859    0.00187
 16 Pd   -0.01045    0.03041    0.00915
 17 Pd    0.00228    0.00000   -0.00938
 18 Au   -0.00371    0.00000    0.04813
 19 Pd   -0.01664   -0.00905    0.01847
 20 Au    0.01673    0.00000    0.02176
 21 Pd   -0.01705    0.00000    0.02351
 22 Pd    0.01827    0.00513    0.00163
 23 Pd   -0.01023   -0.01695    0.00803
 24 Pd   -0.02242    0.00000   -0.01369
 25 Pd   -0.00700    0.00000   -0.03365
 26 Pd    0.02944    0.00221   -0.01542
 27 Pd    0.00597    0.00047   -0.01037
 28 Pd   -0.00132    0.00000   -0.00771
 29 Pd   -0.01872    0.00000   -0.01034
 30 Pd    0.01418    0.00086    0.02159
 31 Pd    0.01361    0.00000   -0.00242
 32 Pd    0.01827   -0.00513    0.00163
 33 Pd   -0.01023    0.01695    0.00803
 34 Au    0.01266    0.00000    0.00179
 35 Pd   -0.01620    0.00000    0.01140
 36 Pd    0.02944   -0.00221   -0.01542
 37 Pd    0.00597   -0.00047   -0.01037
 38 Au    0.00058    0.00000   -0.00783
 39 Pd    0.02571    0.00000   -0.03349
 40 Pd    0.01418   -0.00086    0.02159

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     9.942     9.882   0.3% |
 Symmetrize density:                         0.061     0.061   0.0% |
Forces:                                     35.136    35.136   1.2% |
Hamiltonian:                                 7.410     0.041   0.0% |
 Atomic:                                     0.680     0.124   0.0% |
  XC Correction:                             0.556     0.556   0.0% |
 Calculate atomic Hamiltonians:              2.695     2.695   0.1% |
 Communicate:                                2.240     2.240   0.1% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.034     0.034   0.0% |
 XC 3D grid:                                 1.719     1.719   0.1% |
LCAO initialization:                        44.343     0.306   0.0% |
 LCAO eigensolver:                           3.681     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 3.373     3.373   0.1% |
  Orbital Layouts:                           0.246     0.246   0.0% |
  Potential matrix:                          0.037     0.037   0.0% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              39.791    39.791   1.4% ||
 Set positions (LCAO WFS):                   0.565     0.397   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.000     0.000   0.0% |
  ST tci:                                    0.105     0.105   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.666     0.666   0.0% |
Redistribute:                                0.006     0.006   0.0% |
SCF-cycle:                                2778.542   305.039  10.5% |---|
 Davidson:                                2112.652   386.563  13.4% |----|
  Apply H:                                 195.350   191.363   6.6% |--|
   HMM T:                                    3.988     3.988   0.1% |
  Subspace diag:                           359.595     0.028   0.0% |
   calc_h_matrix:                          266.140    59.199   2.0% ||
    Apply H:                               206.941   202.576   7.0% |--|
     HMM T:                                  4.365     4.365   0.2% |
   diagonalize:                             13.355    13.355   0.5% |
   rotate_psi:                              80.071    80.071   2.8% ||
  calc. matrices:                          765.846   355.109  12.3% |----|
   Apply H:                                410.737   402.077  13.9% |-----|
    HMM T:                                   8.660     8.660   0.3% |
  diagonalize:                             270.324   270.324   9.3% |---|
  rotate_psi:                              134.975   134.975   4.7% |-|
 Density:                                  214.052     0.005   0.0% |
  Atomic density matrices:                   1.986     1.986   0.1% |
  Mix:                                      86.162    86.162   3.0% ||
  Multipole moments:                         0.084     0.084   0.0% |
  Pseudo density:                          125.816   124.131   4.3% |-|
   Symmetrize density:                       1.685     1.685   0.1% |
 Hamiltonian:                              139.695     1.008   0.0% |
  Atomic:                                   16.992     4.534   0.2% |
   XC Correction:                           12.458    12.458   0.4% |
  Calculate atomic Hamiltonians:            64.231    64.231   2.2% ||
  Communicate:                              21.094    21.094   0.7% |
  Poisson:                                   0.458     0.458   0.0% |
  XC 3D grid:                               35.912    35.912   1.2% |
 Orthonormalize:                             7.104     0.002   0.0% |
  calc_s_matrix:                             1.158     1.158   0.0% |
  inverse-cholesky:                          0.284     0.284   0.0% |
  projections:                               3.918     3.918   0.1% |
  rotate_psi_s:                              1.742     1.742   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      18.400    18.400   0.6% |
-------------------------------------------------------------------
Total:                                              2894.448 100.0%

Memory usage: 648.09 MiB
Date: Mon Mar 27 10:35:48 2023
