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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 10:46:14 2023
Arch:   x86_64
Pid:    98421
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): 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: 183.87 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 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       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Pd  |  
 |    AuAu      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 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 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 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 Au     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 Pd     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 Au     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 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     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 Pd     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 10:48:31  -153.563213
iter:   2 10:49:13  -145.261905  -1.25  -1.20
iter:   3 10:49:54  -157.102396  -1.43  -1.26
iter:   4 10:50:34  -137.494709  -1.50  -1.21
iter:   5 10:51:15  -127.902401  -0.69  -1.32
iter:   6 10:51:57  -123.319148  -1.59  -1.64
iter:   7 10:52:36  -121.127379  -2.17  -1.76
iter:   8 10:53:18  -121.130238  -1.80  -1.83
iter:   9 10:53:59  -118.933359  -2.43  -1.91
iter:  10 10:54:40  -118.544223  -2.67  -2.03
iter:  11 10:55:21  -118.281393  -2.73  -2.08
iter:  12 10:56:01  -118.090997  -3.37  -2.22
iter:  13 10:56:42  -117.996647c -2.86  -2.28
iter:  14 10:57:22  -118.056608c -3.15  -2.51
iter:  15 10:58:03  -117.941093c -3.69  -2.51
iter:  16 10:58:44  -117.906009c -4.00  -2.64
iter:  17 10:59:24  -117.879603c -3.76  -2.86
iter:  18 11:00:05  -117.871534c -4.03  -2.93
iter:  19 11:00:45  -117.871102c -4.51  -3.12
iter:  20 11:01:27  -117.871553c -4.95  -3.21
iter:  21 11:02:08  -117.870841c -4.95  -3.32
iter:  22 11:02:48  -117.870807c -5.58  -3.39
iter:  23 11:03:29  -117.869975c -5.99  -3.53
iter:  24 11:04:11  -117.869564c -6.11  -3.63
iter:  25 11:04:52  -117.869605c -5.92  -3.67
iter:  26 11:05:33  -117.869605c -6.24  -3.80
iter:  27 11:06:12  -117.869605c -6.04  -3.92
iter:  28 11:06:52  -117.869428c -6.51  -4.19c
iter:  29 11:07:31  -117.869543c -7.31  -4.38c
iter:  30 11:08:14  -117.869454c -7.29  -4.49c
iter:  31 11:08:59  -117.869568c -7.31  -4.45c
iter:  32 11:09:42  -117.869562c -7.74c -4.73c

Converged after 32 iterations.

Dipole moment: (-4.034126, -0.050164, -0.001727) |e|*Ang

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

Kinetic:       -194.276053
Potential:      +22.406165
External:        +0.000000
XC:             +57.937744
Entropy (-ST):   -2.230397
Local:           -2.822219
--------------------------
Free energy:   -118.984760
Extrapolated:  -117.869562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38231    1.45585
  0   304     -0.34794    1.30971
  0   305     -0.34431    1.29317
  0   306     -0.31328    1.14585

  1   303     -0.31822    1.16991
  1   304     -0.30651    1.11255
  1   305     -0.29355    1.04820
  1   306     -0.23929    0.78057


Fermi level: -0.28390

No gap

Forces in eV/Ang:
  0 Pd   -0.00326   -0.13046    0.06665
  1 Pd    0.04366    0.07524    0.05248
  2 Au    0.00520    0.17994   -0.28842
  3 Pd    0.08108   -0.00504   -0.19349
  4 Au   -0.18246    0.01683    0.14688
  5 Pd    0.27253    0.15087    0.10268
  6 Pd    0.25278    0.13493   -0.08697
  7 Pd    0.12109    0.10749    0.16416
  8 Au    0.10814   -0.12442    0.34715
  9 Pd    0.01088    0.03723    0.04439
 10 Pd    0.00236    0.11413    0.10503
 11 Pd   -0.09224   -0.08779    0.16139
 12 Pd   -0.11285   -0.12978   -0.32476
 13 Pd    0.10964    0.01987   -0.24494
 14 Pd   -0.00602   -0.01006   -0.03647
 15 Au    0.17730   -0.18765    0.00781
 16 Pd   -0.03380   -0.11471    0.14573
 17 Pd   -0.01840   -0.12971    0.08643
 18 Pd    0.07804    0.06872    0.14078
 19 Pd    0.00315   -0.02605    0.06509
 20 Au   -0.00816   -0.01217   -0.56059
 21 Au    0.00315    0.00914   -0.32771
 22 Pd   -0.03735    0.07998    0.07774
 23 Pd   -0.00750    0.16535    0.08145
 24 Pd   -0.07977   -0.12268   -0.10647
 25 Pd    0.14825    0.15171   -0.04382
 26 Pd   -0.26390   -0.00650   -0.05055
 27 Pd   -0.26214    0.01012   -0.23413
 28 Pd   -0.11500   -0.14518   -0.19611
 29 Au   -0.10708   -0.11585    0.32043
 30 Au   -0.00033    0.03529    0.49402
 31 Pd   -0.00209   -0.01506    0.25950
 32 Pd    0.09206   -0.07613    0.17953
 33 Pd    0.11589   -0.16350   -0.05403
 34 Pd   -0.10485    0.12884   -0.08806
 35 Pd   -0.00471   -0.12921   -0.13473
 36 Pd   -0.13478   -0.01793   -0.16153
 37 Pd    0.02941   -0.00372   -0.00019
 38 Au    0.01026    0.21925    0.00824
 39 Pd   -0.07570    0.07256    0.12031
 40 Pd   -0.00138   -0.02455   -0.02293

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987883   -0.013046   10.006665    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998022    2.012971   10.005248    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988729    2.023441   11.976605    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001765   -0.000504   11.986099    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.969963    0.001683   14.025583    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020909    2.020534   14.021163    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013487    2.018941   16.007646    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005765    0.010749   16.032758    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.999023   -0.012442   18.056504    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994744    2.009171   18.026228    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988445    4.022307   10.010503    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984432    6.007563   10.016139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976924    6.003364   11.972971    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004620    4.012882   11.980953    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987607    4.009888   14.007248    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011387    5.997577   14.011676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984829    6.004871   16.030915    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991817    3.997924   16.024985    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.996013    4.017767   18.035867    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993972    6.013738   18.028298    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992840    4.009677   19.971178    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999419    0.000914    9.967229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.979027    2.013446   10.007774    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998353    2.021982   12.013592    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974784   -0.012268   11.994800    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013929    0.015171   14.006512    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956372    2.004798   14.005840    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.972890    2.006459   15.992929    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971261   -0.014518   15.996731    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.988396   -0.011585   18.053833    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982729    2.008977   18.071191    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998895    4.009389   10.025950    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.991968    6.008730   10.017953    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010692    5.999992   12.000044    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.972277    4.023778   11.996642    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998633    3.997974   13.997422    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.969283    6.014549   13.994742    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002045    6.015970   16.016323    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983788    4.032820   16.017166    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.991534    4.018151   18.033821    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982624    6.013887   18.019496    ( 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 11:10:54  -124.817871  -1.67
iter:   2 11:11:43  -165.986370  -1.16  -1.81
iter:   3 11:12:32  -122.918154  -1.78  -1.41
iter:   4 11:13:19  -118.451858  -2.22  -1.98
iter:   5 11:14:07  -118.146995  -2.97  -2.43
iter:   6 11:14:54  -118.117362  -3.08  -2.58
iter:   7 11:15:41  -118.072049c -3.79  -2.62
iter:   8 11:16:30  -118.020307c -4.24  -2.69
iter:   9 11:17:17  -118.009843c -3.94  -2.93
iter:  10 11:18:03  -118.009648c -4.49  -3.12
iter:  11 11:18:51  -118.006526c -5.08  -3.20
iter:  12 11:19:40  -118.005368c -4.89  -3.29
iter:  13 11:20:28  -118.015277c -5.13  -3.40
iter:  14 11:21:17  -118.005039c -5.02  -3.18
iter:  15 11:22:06  -118.004935c -5.62  -3.53
iter:  16 11:22:54  -118.004691c -5.56  -3.71
iter:  17 11:23:42  -118.004770c -5.70  -3.88
iter:  18 11:24:31  -118.004730c -6.14  -3.94
iter:  19 11:25:20  -118.004241c -6.01  -3.99
iter:  20 11:26:08  -118.004836c -6.38  -3.84
iter:  21 11:26:56  -118.004428c -6.71  -4.06c
iter:  22 11:27:44  -118.004448c -6.90  -4.34c
iter:  23 11:28:33  -118.004403c -7.11  -4.42c
iter:  24 11:29:21  -118.004406c -7.31  -4.51c
iter:  25 11:30:10  -118.004482c -7.20  -4.65c
iter:  26 11:30:59  -118.004365c -7.78c -4.87c

Converged after 26 iterations.

Dipole moment: (-4.801091, 1.553345, 0.001495) |e|*Ang

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

Kinetic:       -197.869935
Potential:      +25.463323
External:        +0.000000
XC:             +58.354582
Entropy (-ST):   -2.235423
Local:           -2.834623
--------------------------
Free energy:   -119.122076
Extrapolated:  -118.004365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37840    1.44173
  0   304     -0.34978    1.31970
  0   305     -0.34242    1.28626
  0   306     -0.30992    1.13123

  1   303     -0.31454    1.15384
  1   304     -0.30746    1.11911
  1   305     -0.29110    1.03788
  1   306     -0.24264    0.79838


Fermi level: -0.28352

No gap

Forces in eV/Ang:
  0 Pd   -0.00774   -0.05366    0.02203
  1 Pd    0.06879    0.02259   -0.02422
  2 Au    0.00418   -0.03063    0.06677
  3 Pd    0.01210   -0.01040    0.03252
  4 Au    0.09582    0.00491   -0.07896
  5 Pd   -0.04322   -0.01256   -0.12790
  6 Pd   -0.05449    0.01383    0.06507
  7 Pd    0.00052   -0.04679    0.04756
  8 Au   -0.01364   -0.00716    0.13347
  9 Pd    0.01931   -0.08550    0.01013
 10 Pd   -0.01058    0.06272   -0.05778
 11 Pd   -0.00095   -0.02759    0.05241
 12 Pd    0.03617    0.00722    0.05588
 13 Pd   -0.00316    0.01582   -0.04448
 14 Pd   -0.01132   -0.00741   -0.09482
 15 Au   -0.02534    0.05331   -0.02679
 16 Pd    0.07217    0.02215    0.03048
 17 Pd    0.01284    0.03271    0.06601
 18 Pd   -0.10189    0.00705    0.02589
 19 Pd    0.01668    0.06488   -0.03645
 20 Au   -0.00250   -0.01319   -0.18517
 21 Au    0.00849    0.00297   -0.18884
 22 Pd   -0.06458    0.03296    0.03432
 23 Pd   -0.00238   -0.04410   -0.05969
 24 Pd   -0.02931    0.01838   -0.07929
 25 Pd   -0.03796   -0.02334   -0.10345
 26 Pd    0.01089    0.05081   -0.03209
 27 Pd    0.07530    0.01309    0.12500
 28 Pd   -0.04533    0.06460    0.13393
 29 Au    0.02489   -0.00664    0.17757
 30 Au   -0.01294   -0.01974    0.09283
 31 Pd    0.01528   -0.01470    0.06383
 32 Pd   -0.00159   -0.02917    0.00483
 33 Pd   -0.01340    0.05209   -0.05375
 34 Pd    0.00707   -0.00981    0.01947
 35 Pd    0.03120    0.00691   -0.01058
 36 Pd   -0.03060   -0.03790   -0.10348
 37 Pd   -0.04292    0.01137    0.01333
 38 Au   -0.02959   -0.12152    0.07630
 39 Pd    0.09872    0.00990   -0.02797
 40 Pd   -0.01650    0.03121    0.03386

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987020   -0.020814   10.010071    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005932    2.016578   10.003588    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.989251    2.023223   11.978802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004372   -0.001674   11.986291    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976950    0.002475   14.019768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020909    2.021722   14.009503    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011983    2.022621   16.013003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007826    0.007642   16.040447    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.999389   -0.015251   18.076199    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996942    2.000855   18.028022    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987378    4.030750   10.006207    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982805    6.003226   10.024288    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978833    6.001969   11.973428    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006107    4.014864   11.972248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986324    4.008948   13.996738    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011677    6.000037   14.009006    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991809    6.005285   16.036514    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992854    3.999193   16.033313    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986662    4.019642   18.040904    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995767    6.020084   18.025569    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992443    4.008097   19.942546    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.000358    0.001376    9.942072    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971661    2.018214   10.012647    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997981    2.020115   12.008705    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970401   -0.012381   11.984752    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012419    0.015247   13.994979    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.953137    2.009998   14.001650    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.976413    2.007994   16.002108    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.964621   -0.010176   16.007473    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.989222   -0.014199   18.077692    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981371    2.007499   18.089074    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000457    4.007604   10.036917    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993327    6.004421   10.021432    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011213    6.002725   11.993534    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971279    4.024888   11.997216    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001814    3.996555   13.994084    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.963854    6.010292   13.981255    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998048    6.017096   16.017712    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.980867    4.023757   16.025274    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000593    4.020388   18.032892    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980877    6.016741   18.022653    ( 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 11:32:13  -119.567371  -2.44
iter:   2 11:33:01  -134.293456  -1.75  -2.12
iter:   3 11:33:50  -119.174748  -2.29  -1.66
iter:   4 11:34:39  -118.089251  -2.86  -2.27
iter:   5 11:35:26  -118.059111  -3.62  -2.85
iter:   6 11:36:14  -118.055133c -4.03  -2.93
iter:   7 11:37:03  -118.040898c -4.74  -3.05
iter:   8 11:37:51  -118.038194c -4.75  -3.24
iter:   9 11:38:40  -118.037147c -5.17  -3.37
iter:  10 11:39:30  -118.035785c -5.57  -3.51
iter:  11 11:40:19  -118.036067c -5.63  -3.67
iter:  12 11:41:05  -118.035491c -5.84  -3.79
iter:  13 11:41:53  -118.036486c -6.12  -3.82
iter:  14 11:42:43  -118.035748c -6.40  -3.85
iter:  15 11:43:32  -118.035676c -6.26  -4.07c
iter:  16 11:44:21  -118.035700c -6.61  -4.17c
iter:  17 11:45:09  -118.035371c -6.70  -4.17c
iter:  18 11:45:58  -118.035356c -7.04  -4.38c
iter:  19 11:46:46  -118.035167c -6.97  -4.50c
iter:  20 11:47:36  -118.035296c -7.74c -4.49c

Converged after 20 iterations.

Dipole moment: (-5.018855, 2.089895, 0.000431) |e|*Ang

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

Kinetic:       -199.321615
Potential:      +26.612456
External:        +0.000000
XC:             +58.617815
Entropy (-ST):   -2.233667
Local:           -2.827118
--------------------------
Free energy:   -119.152129
Extrapolated:  -118.035296

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38040    1.44228
  0   304     -0.35278    1.32476
  0   305     -0.34360    1.28311
  0   306     -0.31252    1.13485

  1   303     -0.31403    1.14224
  1   304     -0.30740    1.10965
  1   305     -0.28979    1.02202
  1   306     -0.24514    0.80142


Fermi level: -0.28539

No gap

Forces in eV/Ang:
  0 Pd    0.00409   -0.00849    0.01666
  1 Pd    0.01756   -0.00244   -0.01897
  2 Au   -0.00186   -0.02919   -0.02670
  3 Pd    0.02356    0.00591   -0.03728
  4 Au   -0.02006   -0.00018    0.01430
  5 Pd   -0.01574    0.00009   -0.01294
  6 Pd   -0.03597   -0.03888    0.03631
  7 Pd   -0.00180    0.01212    0.00287
  8 Au   -0.02763    0.01178    0.07314
  9 Pd    0.00562   -0.07923   -0.02109
 10 Pd   -0.01627    0.00185   -0.04273
 11 Pd    0.01938    0.00710   -0.00051
 12 Pd    0.01894    0.02306    0.06709
 13 Pd   -0.01698    0.00074    0.02100
 14 Pd    0.00026    0.01836    0.00728
 15 Au   -0.01184   -0.00276   -0.00464
 16 Pd   -0.02734    0.02790   -0.02797
 17 Pd    0.00099    0.00090    0.00311
 18 Pd   -0.09840    0.00184   -0.00703
 19 Pd    0.01460    0.05119   -0.01933
 20 Au    0.00617   -0.00629   -0.06606
 21 Au   -0.01166   -0.01388   -0.12010
 22 Pd   -0.01389    0.02521    0.01302
 23 Pd   -0.00543   -0.05986   -0.04813
 24 Pd   -0.00446    0.02957   -0.03825
 25 Pd   -0.00869   -0.00287   -0.01183
 26 Pd    0.03430   -0.02530   -0.00259
 27 Pd    0.02307   -0.03556    0.06406
 28 Pd    0.01730    0.02919    0.03830
 29 Au    0.02295   -0.00048    0.11894
 30 Au    0.00509   -0.03620    0.07884
 31 Pd    0.02064    0.00262   -0.00441
 32 Pd   -0.01333   -0.01839   -0.02752
 33 Pd   -0.03249    0.06114   -0.04945
 34 Pd    0.02745   -0.02815   -0.00184
 35 Pd   -0.02120    0.01962    0.01783
 36 Pd    0.02312    0.01691    0.03484
 37 Pd    0.01631    0.02400   -0.00924
 38 Au    0.01937   -0.01519   -0.00291
 39 Pd    0.07958    0.01007   -0.01862
 40 Pd   -0.00595    0.02068    0.01063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987245   -0.026479   10.014586    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.012287    2.018371   10.000474    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.989236    2.020258   11.973256    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009711   -0.001320   11.979111    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.975327    0.002924   14.020716    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020848    2.023516   14.003504    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.008072    2.019459   16.019998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009451    0.009069   16.045517    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.996297   -0.015717   18.098480    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998808    1.985720   18.025977    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984496    4.035560    9.998845    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984256    6.001721   10.029019    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.981535    6.003755   11.980977    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005106    4.015980   11.969661    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985771    4.011233   13.993091    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011519    5.999067   14.007246    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990346    6.008691   16.035897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993285    3.998763   16.038030    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.968545    4.021294   18.043165    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.998752    6.030256   18.022055    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993137    4.006379   19.915749    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999024   -0.000444    9.910573    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966143    2.024704   10.017325    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996941    2.011708   12.000080    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967202   -0.009012   11.973844    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011731    0.016134   13.987958    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954703    2.008325   13.999063    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.979153    2.003368   16.013649    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.963449   -0.005175   16.016115    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.992121   -0.016357   18.108408    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981563    2.001719   18.112696    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004209    4.007118   10.043082    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992672    5.999184   10.020275    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.007519    6.011705   11.982875    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974105    4.022207   11.996435    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999921    3.997817   13.994220    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.963904    6.010893   13.979444    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999070    6.021157   16.016904    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982640    4.019503   16.028327    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.015769    4.023466   18.030715    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979232    6.020855   18.025393    ( 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 11:48:49  -118.629436  -2.56
iter:   2 11:49:39  -122.668350  -2.33  -2.32
iter:   3 11:50:29  -118.469516  -2.62  -1.94
iter:   4 11:51:20  -118.077126  -3.51  -2.48
iter:   5 11:52:11  -118.077158  -3.97  -3.06
iter:   6 11:53:02  -118.058040c -4.41  -2.95
iter:   7 11:53:53  -118.056195c -4.77  -3.33
iter:   8 11:54:43  -118.055504c -5.23  -3.42
iter:   9 11:55:33  -118.054423c -5.42  -3.53
iter:  10 11:56:24  -118.056658c -5.60  -3.61
iter:  11 11:57:14  -118.054791c -5.80  -3.64
iter:  12 11:58:01  -118.054696c -6.12  -3.88
iter:  13 11:58:51  -118.054495c -6.43  -4.07c
iter:  14 11:59:41  -118.054465c -6.44  -4.04c
iter:  15 12:00:31  -118.054528c -6.60  -4.31c
iter:  16 12:01:18  -118.054303c -7.07  -4.48c
iter:  17 12:02:09  -118.054537c -7.17  -4.39c
iter:  18 12:03:00  -118.054491c -7.37  -4.50c
iter:  19 12:03:50  -118.054508c -7.78c -4.66c

Converged after 19 iterations.

Dipole moment: (-4.924431, 2.011690, -0.002408) |e|*Ang

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

Kinetic:       -201.918176
Potential:      +28.768272
External:        +0.000000
XC:             +59.034702
Entropy (-ST):   -2.230250
Local:           -2.824181
--------------------------
Free energy:   -119.169633
Extrapolated:  -118.054508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38526    1.44485
  0   304     -0.35744    1.32673
  0   305     -0.34624    1.27583
  0   306     -0.31769    1.13953

  1   303     -0.31577    1.13007
  1   304     -0.30895    1.09641
  1   305     -0.29062    1.00508
  1   306     -0.24970    0.80308


Fermi level: -0.28961

No gap

Forces in eV/Ang:
  0 Pd    0.00360   -0.00167   -0.01375
  1 Pd   -0.00987   -0.00080   -0.02616
  2 Au    0.02251   -0.00449   -0.01868
  3 Pd    0.00116    0.01342   -0.01841
  4 Au   -0.00594    0.01700    0.00728
  5 Pd   -0.00866   -0.01099    0.03290
  6 Pd   -0.01724   -0.02929    0.02220
  7 Pd    0.00030    0.00267   -0.01447
  8 Au   -0.01968   -0.00442    0.02041
  9 Pd   -0.00622   -0.01275   -0.00899
 10 Pd    0.00251   -0.01085   -0.01074
 11 Pd    0.00235    0.00550   -0.03899
 12 Pd   -0.01276    0.01472    0.01280
 13 Pd   -0.01343   -0.02070    0.02559
 14 Pd    0.00170   -0.01911    0.03876
 15 Au    0.00590    0.01905    0.01894
 16 Pd   -0.02243    0.02882    0.00180
 17 Pd   -0.01308   -0.00996    0.01202
 18 Pd   -0.02432   -0.00083   -0.01652
 19 Pd   -0.00384    0.01186   -0.02211
 20 Au    0.00673   -0.00883   -0.01280
 21 Au    0.00326   -0.01080   -0.06463
 22 Pd    0.00447   -0.00162   -0.03564
 23 Pd   -0.00394   -0.01663   -0.00423
 24 Pd   -0.00906   -0.00748   -0.01263
 25 Pd    0.00343    0.00271    0.03524
 26 Pd    0.00112   -0.01184    0.00750
 27 Pd    0.02411   -0.03092    0.01283
 28 Pd    0.00399    0.01498    0.02769
 29 Au    0.02309   -0.00622    0.04484
 30 Au   -0.00057   -0.02336    0.04453
 31 Pd    0.00321    0.01087   -0.03258
 32 Pd   -0.00228    0.00252   -0.02310
 33 Pd    0.01351    0.02004    0.00449
 34 Pd   -0.00026    0.00679    0.02915
 35 Pd    0.00661   -0.00520    0.00218
 36 Pd   -0.00836    0.02386    0.02926
 37 Pd    0.02490    0.03818    0.00210
 38 Au    0.00447   -0.00834   -0.04221
 39 Pd    0.02558   -0.00195   -0.01002
 40 Pd   -0.00026    0.02172    0.00315

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987659   -0.029662   10.014509    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013957    2.019426    9.995791    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.992466    2.019038   11.969191    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011817    0.000445   11.974437    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.975002    0.005567   14.021199    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.019964    2.022843   14.004701    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.004700    2.015318   16.025724    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010416    0.009436   16.046320    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.992930   -0.017078   18.110917    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998811    1.978610   18.024536    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983911    4.036861    9.994820    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.984582    6.001261   10.026384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980643    6.005886   11.984425    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003352    4.013741   11.970796    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985642    4.009002   13.995743    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.012571    6.001644   14.008990    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987948    6.013536   16.037097    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991724    3.997309   16.042444    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958913    4.022012   18.042470    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999306    6.035618   18.017671    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994183    4.004417   19.901429    ( 0.0000,  0.0000,  0.0000)
  21 Au     6.999287   -0.002343    9.888649    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964038    2.027084   10.014496    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996044    2.007064   11.996501    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.964266   -0.009338   11.967399    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011962    0.016948   13.989049    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.954406    2.007087   13.998666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983498    1.998100   16.019720    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.962449   -0.001225   16.023800    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.996112   -0.018374   18.127138    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981307    1.996733   18.128734    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005904    4.008191   10.042311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.992522    5.997342   10.017549    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008660    6.017122   11.979538    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974518    4.022792   12.000281    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000866    3.997028   13.993837    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.961680    6.013651   13.980605    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002186    6.027738   16.017215    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983259    4.015984   16.024602    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024755    4.024468   18.028739    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978469    6.025414   18.027052    ( 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 12:05:03  -118.314314  -2.95
iter:   2 12:05:53  -121.230213  -2.57  -2.49
iter:   3 12:06:43  -118.180625  -2.96  -2.00
iter:   4 12:07:31  -118.073885  -3.78  -2.74
iter:   5 12:08:19  -118.065248c -4.45  -3.20
iter:   6 12:09:09  -118.064177c -4.77  -3.31
iter:   7 12:09:59  -118.060785c -4.98  -3.47
iter:   8 12:10:45  -118.060856c -5.81  -3.60
iter:   9 12:11:34  -118.061476c -5.96  -3.75
iter:  10 12:12:25  -118.060772c -6.06  -3.84
iter:  11 12:13:15  -118.061219c -6.24  -3.87
iter:  12 12:14:04  -118.061150c -6.48  -4.09c
iter:  13 12:14:56  -118.060888c -6.59  -4.21c
iter:  14 12:15:46  -118.061141c -7.07  -4.39c
iter:  15 12:16:35  -118.060819c -6.91  -4.29c
iter:  16 12:17:24  -118.060860c -7.19  -4.59c
iter:  17 12:18:13  -118.060742c -7.47c -4.66c

Converged after 17 iterations.

Dipole moment: (-4.796442, 1.968547, -0.003093) |e|*Ang

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

Kinetic:       -203.895403
Potential:      +30.410789
External:        +0.000000
XC:             +59.368806
Entropy (-ST):   -2.228499
Local:           -2.830685
--------------------------
Free energy:   -119.174991
Extrapolated:  -118.060742

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38797    1.44667
  0   304     -0.35950    1.32583
  0   305     -0.34739    1.27071
  0   306     -0.32039    1.14165

  1   303     -0.31738    1.12689
  1   304     -0.30982    1.08953
  1   305     -0.29159    0.99865
  1   306     -0.25192    0.80292


Fermi level: -0.29186

No gap

Forces in eV/Ang:
  0 Pd    0.00048    0.00478   -0.02128
  1 Pd   -0.00683   -0.00288   -0.02307
  2 Au   -0.01093    0.00274   -0.00824
  3 Pd    0.00920   -0.00170   -0.01095
  4 Au   -0.01716    0.01129    0.00088
  5 Pd    0.00793   -0.00767    0.04374
  6 Pd   -0.00892   -0.02115    0.01697
  7 Pd    0.00080    0.00788    0.00739
  8 Au    0.00283   -0.00523   -0.00587
  9 Pd   -0.00216    0.00033   -0.01136
 10 Pd    0.00157   -0.00984    0.01218
 11 Pd    0.00099    0.00014   -0.02252
 12 Pd   -0.00329   -0.00248    0.00131
 13 Pd    0.00589    0.00745    0.02071
 14 Pd    0.01137   -0.00560    0.03065
 15 Au    0.00396   -0.00524    0.01202
 16 Pd   -0.02010    0.01331   -0.00172
 17 Pd    0.00333   -0.00434   -0.00001
 18 Pd   -0.00020    0.00007   -0.02064
 19 Pd   -0.00281   -0.00865   -0.01652
 20 Au    0.00450   -0.00158   -0.00099
 21 Au    0.00159   -0.00489   -0.01427
 22 Pd    0.01338   -0.00677   -0.02432
 23 Pd   -0.00000   -0.00106   -0.00191
 24 Pd   -0.00169    0.00625    0.00252
 25 Pd    0.00574    0.01178    0.02687
 26 Pd    0.00358   -0.02314   -0.00581
 27 Pd    0.00206   -0.00980    0.00258
 28 Pd    0.01430    0.00763    0.00308
 29 Au   -0.00651   -0.00248    0.00124
 30 Au    0.00017    0.00635    0.01283
 31 Pd   -0.00468    0.01088   -0.01686
 32 Pd    0.00202    0.00251   -0.01697
 33 Pd   -0.00669   -0.00210    0.01093
 34 Pd    0.00287   -0.00103    0.00777
 35 Pd   -0.01727   -0.00202    0.01162
 36 Pd    0.00556    0.02710    0.02919
 37 Pd    0.01382    0.00671    0.01177
 38 Au   -0.00382    0.00906   -0.00888
 39 Pd    0.00146   -0.00248   -0.01808
 40 Pd    0.00311   -0.00885   -0.00547

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.834    18.834   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.279    81.279   1.5% ||
Hamiltonian:                                12.858     0.061   0.0% |
 Atomic:                                     5.071     4.453   0.1% |
  XC Correction:                             0.618     0.618   0.0% |
 Calculate atomic Hamiltonians:              4.671     4.671   0.1% |
 Communicate:                                0.010     0.010   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 2.998     2.998   0.1% |
LCAO initialization:                        71.191     0.321   0.0% |
 LCAO eigensolver:                           6.235     0.002   0.0% |
  Calculate projections:                     0.042     0.042   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.366     0.366   0.0% |
  Potential matrix:                          5.725     5.725   0.1% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                              63.417    63.417   1.1% |
 Set positions (LCAO WFS):                   1.218     0.264   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.683     0.683   0.0% |
  ST tci:                                    0.208     0.208   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.668     0.668   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                5321.437   138.141   2.5% ||
 Davidson:                                4489.088   796.313  14.4% |-----|
  Apply H:                                 462.680   452.319   8.2% |--|
   HMM T:                                   10.361    10.361   0.2% |
  Subspace diag:                           794.403     0.034   0.0% |
   calc_h_matrix:                          605.109   131.150   2.4% ||
    Apply H:                               473.959   461.368   8.3% |--|
     HMM T:                                 12.590    12.590   0.2% |
   diagonalize:                             12.572    12.572   0.2% |
   rotate_psi:                             176.688   176.688   3.2% ||
  calc. matrices:                         1704.340   759.800  13.7% |----|
   Apply H:                                944.540   923.327  16.7% |------|
    HMM T:                                  21.214    21.214   0.4% |
  diagonalize:                             420.459   420.459   7.6% |--|
  rotate_psi:                              310.891   310.891   5.6% |-|
 Density:                                  427.515     0.007   0.0% |
  Atomic density matrices:                   1.129     1.129   0.0% |
  Mix:                                     153.099   153.099   2.8% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          273.186   273.180   4.9% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              252.125     1.364   0.0% |
  Atomic:                                   71.391    57.792   1.0% |
   XC Correction:                           13.598    13.598   0.2% |
  Calculate atomic Hamiltonians:           113.518   113.518   2.1% ||
  Communicate:                               0.043     0.043   0.0% |
  Poisson:                                   1.033     1.033   0.0% |
  XC 3D grid:                               64.775    64.775   1.2% |
 Orthonormalize:                            14.569     0.002   0.0% |
  calc_s_matrix:                             2.633     2.633   0.0% |
  inverse-cholesky:                          0.257     0.257   0.0% |
  projections:                               7.744     7.744   0.1% |
  rotate_psi_s:                              3.933     3.933   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.451    29.451   0.5% |
-------------------------------------------------------------------
Total:                                              5535.761 100.0%

Memory usage: 1.05 GiB
Date: Mon Mar 27 12:18:30 2023
