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

User:   lacmarco@node037.cluster
Date:   Mon Mar 27 09:59:15 2023
Arch:   x86_64
Pid:    87342
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 ...

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

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

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: 181.19 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   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      AuPd      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     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 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Au     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 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 Pd     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 10:01:34  -152.833074
iter:   2 10:02:13  -144.179942  -1.26  -1.20
iter:   3 10:02:52  -157.420559  -1.42  -1.26
iter:   4 10:03:31  -136.286112  -1.51  -1.21
iter:   5 10:04:10  -125.275431  -0.67  -1.32
iter:   6 10:04:49  -121.574307  -1.72  -1.68
iter:   7 10:05:24  -120.118937  -2.21  -1.78
iter:   8 10:05:59  -118.914514  -1.95  -1.85
iter:   9 10:06:33  -118.281694  -2.61  -1.98
iter:  10 10:07:07  -118.216676  -2.72  -2.06
iter:  11 10:07:46  -117.915341  -2.91  -2.13
iter:  12 10:08:20  -117.670910  -3.00  -2.20
iter:  13 10:08:54  -117.549738  -2.79  -2.30
iter:  14 10:09:28  -117.583445c -3.69  -2.46
iter:  15 10:10:02  -117.646692c -3.29  -2.52
iter:  16 10:10:47  -117.490377c -3.78  -2.48
iter:  17 10:11:23  -117.487802c -4.18  -3.07
iter:  18 10:12:02  -117.484240c -4.74  -3.22
iter:  19 10:12:36  -117.483866c -5.15  -3.33
iter:  20 10:13:10  -117.483582c -5.03  -3.41
iter:  21 10:13:44  -117.483966c -5.59  -3.58
iter:  22 10:14:18  -117.483689c -5.97  -3.66
iter:  23 10:14:53  -117.483276c -5.62  -3.66
iter:  24 10:15:27  -117.483246c -5.97  -3.95
iter:  25 10:16:01  -117.483313c -6.54  -4.04c
iter:  26 10:16:36  -117.483393c -6.77  -4.14c
iter:  27 10:17:25  -117.483353c -7.09  -4.27c
iter:  28 10:18:06  -117.483463c -7.07  -4.34c
iter:  29 10:18:59  -117.483338c -7.07  -4.30c
iter:  30 10:19:52  -117.483333c -7.70c -4.48c

Converged after 30 iterations.

Dipole moment: (-4.559313, -0.220229, 0.044136) |e|*Ang

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

Kinetic:       -188.367849
Potential:      +17.731935
External:        +0.000000
XC:             +57.087257
Entropy (-ST):   -2.193974
Local:           -2.837689
--------------------------
Free energy:   -118.580320
Extrapolated:  -117.483333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38883    1.49700
  0   304     -0.35925    1.37775
  0   305     -0.32210    1.20856
  0   306     -0.30190    1.11023

  1   303     -0.34442    1.31247
  1   304     -0.31773    1.18757
  1   305     -0.29288    1.06551
  1   306     -0.23416    0.77583


Fermi level: -0.27976

No gap

Forces in eV/Ang:
  0 Au    0.00434   -0.17853   -0.48546
  1 Pd    0.27865   -0.00552    0.02540
  2 Au    0.16980   -0.00227    0.08614
  3 Pd    0.30733   -0.12023    0.05387
  4 Pd    0.27973   -0.27021    0.00480
  5 Pd   -0.01761   -0.12385   -0.13830
  6 Pd    0.08684    0.12842    0.06597
  7 Pd    0.04068   -0.11526    0.06304
  8 Au    0.17082    0.00632    0.45587
  9 Pd   -0.02940   -0.16388    0.26049
 10 Au   -0.01952    0.17808   -0.46886
 11 Pd    0.16349    0.00759    0.16450
 12 Pd   -0.01398    0.00292    0.22182
 13 Pd    0.31489    0.11932    0.00202
 14 Pd    0.01817    0.26644   -0.00859
 15 Pd   -0.01520    0.12944   -0.13491
 16 Pd   -0.04544   -0.12286   -0.07669
 17 Au   -0.14994    0.16513   -0.00044
 18 Pd   -0.27362   -0.00327    0.07511
 19 Pd    0.08432    0.18243    0.09838
 20 Au    0.00766   -0.00843   -0.55065
 21 Pd   -0.00828   -0.00024    0.24602
 22 Pd   -0.29919    0.00474   -0.01220
 23 Pd   -0.11129    0.00213   -0.21735
 24 Pd   -0.30472   -0.24722   -0.09781
 25 Pd   -0.26789   -0.26905   -0.30012
 26 Au    0.00744    0.17698   -0.18166
 27 Au   -0.13739   -0.01632    0.26954
 28 Au   -0.05673   -0.33832    0.12764
 29 Pd   -0.11833   -0.12881    0.02012
 30 Pd    0.05554    0.19913    0.08136
 31 Pd    0.01256   -0.00035    0.26012
 32 Pd   -0.15723   -0.00491    0.12816
 33 Pd    0.00754   -0.00542   -0.04669
 34 Pd   -0.30857    0.23509   -0.06915
 35 Pd   -0.01798    0.27047   -0.27749
 36 Pd    0.01798   -0.14211   -0.13823
 37 Pd    0.04600    0.03644    0.02700
 38 Pd    0.12118    0.24413    0.32904
 39 Pd    0.24412    0.11122    0.22668
 40 Pd   -0.07539   -0.19933   -0.07807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988643   -0.017853    9.951454    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.021521    2.004896   10.002540    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005189    2.005220   12.014061    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.024390   -0.012023   12.010834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.016182   -0.027021   14.011375    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991896    1.993062   13.997065    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996893    2.018290   16.022939    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997725   -0.011526   16.022647    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.005291    0.000632   18.067377    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990717    1.989059   18.047838    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986257    4.028703    9.953114    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010006    6.017101   10.016450    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986811    6.016634   12.027630    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.025146    4.022827   12.005649    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990026    4.037539   14.010036    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992136    6.029286   13.997404    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983665    6.004056   16.008674    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978663    4.027408   16.016299    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960847    4.010568   18.029301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002088    6.034585   18.031628    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994422    4.010052   19.972172    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998276   -0.000024   10.024602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.952842    2.005922    9.998780    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987975    2.005660   11.983712    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.952289   -0.024722   11.995667    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.972315   -0.026905   13.980882    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983505    2.023145   13.992728    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.985365    2.003816   16.043296    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.977088   -0.033832   16.029106    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987271   -0.012881   18.023801    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.988316    2.025360   18.029925    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000360    4.010859   10.026012    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967038    6.015851   10.012816    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999858    6.015800   12.000779    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.951905    4.034404   11.998533    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997306    4.037942   13.983146    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984560    6.002131   13.997072    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003704    6.019987   16.019042    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994880    4.035307   16.049246    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023516    4.022017   18.044458    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.975222    5.996410   18.013983    ( 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 10:21:25  -121.728098  -1.50
iter:   2 10:22:18  -130.480926  -1.70  -1.95
iter:   3 10:23:10  -120.741646  -1.93  -1.70
iter:   4 10:24:02  -118.026386  -2.73  -2.01
iter:   5 10:24:54  -118.006059  -2.96  -2.46
iter:   6 10:25:46  -117.771964c -3.44  -2.40
iter:   7 10:26:39  -117.729178c -3.35  -2.67
iter:   8 10:27:44  -117.705459c -3.64  -2.77
iter:   9 10:28:34  -117.711892c -4.29  -2.97
iter:  10 10:29:26  -117.700487c -4.84  -2.95
iter:  11 10:30:16  -117.698099c -4.54  -3.09
iter:  12 10:31:07  -117.698255c -4.73  -3.27
iter:  13 10:31:59  -117.697964c -5.19  -3.36
iter:  14 10:33:04  -117.697536c -5.41  -3.48
iter:  15 10:33:57  -117.697063c -5.26  -3.60
iter:  16 10:34:48  -117.699452c -5.37  -3.71
iter:  17 10:35:42  -117.696968c -5.90  -3.47
iter:  18 10:36:34  -117.696879c -6.08  -3.86
iter:  19 10:37:28  -117.696598c -6.07  -3.94
iter:  20 10:38:20  -117.696598c -6.81  -4.21c
iter:  21 10:39:03  -117.696572c -6.91  -4.27c
iter:  22 10:39:39  -117.696510c -6.78  -4.33c
iter:  23 10:40:15  -117.696683c -7.00  -4.21c
iter:  24 10:40:51  -117.696681c -7.16  -4.38c
iter:  25 10:41:26  -117.696705c -7.23  -4.54c
iter:  26 10:42:02  -117.696660c -7.30  -4.56c
iter:  27 10:42:37  -117.696648c -7.61c -4.79c

Converged after 27 iterations.

Dipole moment: (-5.881168, 7.374285, 0.047569) |e|*Ang

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

Kinetic:       -195.585850
Potential:      +23.911972
External:        +0.000000
XC:             +57.930237
Entropy (-ST):   -2.199440
Local:           -2.853287
--------------------------
Free energy:   -118.796368
Extrapolated:  -117.696648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38857    1.48103
  0   304     -0.36255    1.37502
  0   305     -0.32268    1.19247
  0   306     -0.30255    1.09397

  1   303     -0.34739    1.30807
  1   304     -0.32455    1.20142
  1   305     -0.30083    1.08542
  1   306     -0.23837    0.77714


Fermi level: -0.28370

No gap

Forces in eV/Ang:
  0 Au    0.01155   -0.03973   -0.14679
  1 Pd    0.04967   -0.00619    0.00732
  2 Au   -0.00165   -0.00615   -0.21182
  3 Pd   -0.04823   -0.02982   -0.14267
  4 Pd   -0.02371   -0.00966    0.03565
  5 Pd    0.06735    0.02402    0.04206
  6 Pd   -0.03410   -0.07644    0.00376
  7 Pd   -0.03636   -0.04007    0.06601
  8 Au   -0.00076   -0.01617    0.21738
  9 Pd   -0.01538   -0.09607    0.10402
 10 Au   -0.00534    0.04119   -0.14003
 11 Pd    0.06229    0.00586    0.07745
 12 Pd    0.00781    0.00072   -0.08987
 13 Pd   -0.03860    0.03087   -0.05913
 14 Pd    0.00848    0.03063   -0.08001
 15 Pd    0.02426   -0.01939   -0.00786
 16 Pd    0.01849    0.06464    0.08121
 17 Au    0.08242    0.02504    0.06727
 18 Pd   -0.11684    0.02300    0.08213
 19 Pd    0.03021    0.10023    0.03410
 20 Au   -0.01187    0.01349   -0.30982
 21 Pd   -0.02186   -0.03210    0.02960
 22 Pd   -0.05131    0.00259    0.06241
 23 Pd    0.00395   -0.00396    0.02678
 24 Pd    0.05052    0.00718   -0.02109
 25 Pd    0.03984    0.01402    0.02740
 26 Au   -0.07212   -0.04510    0.08724
 27 Au    0.03140    0.05423   -0.04034
 28 Au    0.05678    0.08708   -0.04207
 29 Pd   -0.03039   -0.07774    0.07785
 30 Pd    0.04583    0.01326    0.01714
 31 Pd   -0.00175    0.03112    0.03350
 32 Pd   -0.06192   -0.00384    0.00856
 33 Pd   -0.01530   -0.00217   -0.03904
 34 Pd    0.05400    0.00614   -0.12537
 35 Pd   -0.03620    0.01269    0.07741
 36 Pd   -0.01834   -0.00560   -0.01661
 37 Pd   -0.05355   -0.06975   -0.02952
 38 Pd   -0.05302   -0.03029    0.00747
 39 Pd    0.11239    0.06109    0.08952
 40 Pd   -0.00256   -0.03850    0.09305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.990004   -0.025097    9.927417    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.031445    2.004116   10.003758    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007662    2.004496   11.991689    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.023799   -0.017244   11.995701    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.017906   -0.032333   14.015442    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999162    1.993813   13.999611    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.994434    2.011739   16.024392    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994290   -0.017817   16.031025    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.007879   -0.001080   18.098855    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988535    1.975735   18.063564    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985353    4.036104    9.930093    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.019540    6.017876   10.027698    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987467    6.016761   12.021039    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.025753    4.028151   11.999059    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991260    4.045139   14.000942    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994615    6.029142   13.994412    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985024    6.009371   16.016568    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.985546    4.032797   16.023825    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.943480    4.013092   18.039673    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006791    6.048665   18.036986    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993213    4.011430   19.928858    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995698   -0.003623   10.031768    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.942413    2.006285   10.005578    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986675    2.005250   11.983309    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.953177   -0.027788   11.991773    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.972583   -0.029547   13.979253    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.975545    2.020866   13.999655    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.986731    2.009634   16.042997    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982558   -0.029376   16.026393    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.982016   -0.023604   18.032835    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.994318    2.029962   18.033118    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000361    4.014338   10.033836    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.957643    6.015344   10.015782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998263    6.015473   11.995676    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.953122    4.038771   11.983411    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992971    4.043597   13.987471    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982788    5.999280   13.993048    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998428    6.012746   16.016159    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990840    4.035737   16.055233    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039923    4.030599   18.058031    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973755    5.988978   18.023181    ( 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 10:43:31  -118.808424  -2.29
iter:   2 10:44:07  -121.662605  -2.20  -2.20
iter:   3 10:44:42  -119.180098  -2.45  -1.99
iter:   4 10:45:17  -117.792161  -3.22  -2.18
iter:   5 10:45:53  -117.762143  -3.67  -2.90
iter:   6 10:46:29  -117.747146c -4.24  -2.92
iter:   7 10:47:04  -117.742559c -4.58  -3.18
iter:   8 10:47:57  -117.742036c -4.71  -3.28
iter:   9 10:48:33  -117.740635c -5.22  -3.37
iter:  10 10:49:09  -117.740761c -5.51  -3.46
iter:  11 10:49:44  -117.740348c -5.39  -3.57
iter:  12 10:50:20  -117.740205c -5.95  -3.78
iter:  13 10:50:55  -117.740041c -6.19  -3.89
iter:  14 10:51:31  -117.739917c -6.10  -4.00
iter:  15 10:52:06  -117.739964c -6.42  -4.20c
iter:  16 10:52:42  -117.739813c -6.76  -4.38c
iter:  17 10:53:18  -117.739925c -6.90  -4.07c
iter:  18 10:53:54  -117.739921c -7.16  -4.48c
iter:  19 10:54:29  -117.739917c -7.36  -4.62c
iter:  20 10:55:04  -117.739917c -7.70c -4.73c

Converged after 20 iterations.

Dipole moment: (-6.103837, 9.249135, 0.046681) |e|*Ang

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

Kinetic:       -197.506606
Potential:      +25.438044
External:        +0.000000
XC:             +58.292703
Entropy (-ST):   -2.196190
Local:           -2.865963
--------------------------
Free energy:   -118.838012
Extrapolated:  -117.739917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38999    1.47512
  0   304     -0.36564    1.37557
  0   305     -0.32501    1.18941
  0   306     -0.30590    1.09591

  1   303     -0.35109    1.31146
  1   304     -0.32745    1.20116
  1   305     -0.30424    1.08767
  1   306     -0.24005    0.77106


Fermi level: -0.28666

No gap

Forces in eV/Ang:
  0 Au   -0.00970   -0.02106   -0.08630
  1 Pd    0.01601    0.00983   -0.02388
  2 Au   -0.02707   -0.01109   -0.05437
  3 Pd   -0.08824    0.03008   -0.01701
  4 Pd   -0.00538    0.05160   -0.04647
  5 Pd   -0.02959    0.00890   -0.00645
  6 Pd    0.03305   -0.00763    0.02072
  7 Pd   -0.01055    0.02254    0.03488
  8 Au   -0.06616   -0.01778    0.12991
  9 Pd    0.01044   -0.08013   -0.02771
 10 Au    0.00990    0.02002   -0.08675
 11 Pd    0.01317   -0.01159   -0.01309
 12 Pd   -0.00404    0.01885   -0.09416
 13 Pd   -0.07574   -0.03081   -0.02091
 14 Pd    0.00053   -0.05676   -0.02156
 15 Pd   -0.00718   -0.00063   -0.00196
 16 Pd   -0.00313    0.01540    0.07924
 17 Au   -0.04365   -0.04302    0.11723
 18 Pd   -0.05387    0.01336   -0.01055
 19 Pd    0.00388    0.05776    0.00340
 20 Au   -0.01949    0.02784   -0.10053
 21 Pd    0.00540   -0.01187   -0.02678
 22 Pd   -0.01455   -0.01282    0.02197
 23 Pd    0.01050    0.00708    0.07902
 24 Pd    0.09096    0.04104    0.00645
 25 Pd    0.01308    0.01225    0.03301
 26 Au    0.04650    0.02079   -0.05542
 27 Au   -0.01952   -0.01544    0.07191
 28 Au   -0.00247    0.00076    0.07351
 29 Pd    0.04543   -0.02268    0.00848
 30 Pd    0.01096   -0.04706    0.01463
 31 Pd   -0.01304    0.00957   -0.02683
 32 Pd   -0.02146    0.01856   -0.03561
 33 Pd    0.01340   -0.00011    0.04845
 34 Pd    0.07213   -0.05791    0.00282
 35 Pd    0.00914   -0.01955    0.00344
 36 Pd   -0.00375    0.00145    0.00757
 37 Pd    0.03050    0.02579    0.00607
 38 Pd    0.00991   -0.01041   -0.05476
 39 Pd    0.07627    0.00817    0.02005
 40 Pd    0.00567    0.05933    0.04681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.989331   -0.031946    9.903108    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.039316    2.005048   10.001266    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.006071    2.002711   11.975407    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.013571   -0.016162   11.987272    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019452   -0.029265   14.011078    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998273    1.994637   13.999099    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998214    2.008625   16.028106    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991648   -0.018162   16.039556    ( 0.0000,  0.0000,  0.0000)
   8 Au     3.001185   -0.004125   18.131943    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988818    1.958571   18.068054    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986167    4.042879    9.906249    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.026246    6.016718   10.031677    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987139    6.019317   12.006997    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.017728    4.027013   11.993490    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991957    4.042349   13.994158    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994646    6.029698   13.992141    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984946    6.013011   16.029985    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981919    4.030324   16.042512    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.927453    4.015918   18.043129    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009774    6.063303   18.040263    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.990166    4.015647   19.894064    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995262   -0.006730   10.032637    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.934406    2.004775   10.011320    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986901    2.006020   11.992383    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.963905   -0.025027   11.990427    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.972970   -0.030521   13.981283    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.978313    2.023592   13.994322    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.983995    2.009999   16.053820    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984267   -0.029204   16.035623    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985118   -0.031885   18.037929    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.998635    2.026803   18.036857    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998709    4.017088   10.035056    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.949936    6.017549   10.013047    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999388    6.015288   11.999631    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.961485    4.034276   11.976935    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992223    4.044905   13.988271    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981633    5.997479   13.991575    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000442    6.013247   16.015873    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.991075    4.035872   16.052356    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.058334    4.035954   18.067716    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973466    5.992543   18.032871    ( 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 10:55:58  -118.443579  -2.45
iter:   2 10:56:34  -118.803180  -2.43  -2.26
iter:   3 10:57:09  -118.887777  -2.80  -2.28
iter:   4 10:57:44  -117.788200  -3.44  -2.19
iter:   5 10:58:20  -117.773578  -4.43  -3.02
iter:   6 10:58:55  -117.768512c -4.41  -3.15
iter:   7 10:59:30  -117.766363c -4.72  -3.25
iter:   8 11:00:06  -117.765740c -5.23  -3.47
iter:   9 11:00:41  -117.765730c -5.40  -3.53
iter:  10 11:01:16  -117.768980c -5.31  -3.69
iter:  11 11:01:55  -117.765870c -5.59  -3.34
iter:  12 11:02:27  -117.765759c -6.10  -3.84
iter:  13 11:02:59  -117.765521c -6.08  -3.95
iter:  14 11:03:31  -117.765505c -6.59  -4.15c
iter:  15 11:04:03  -117.765269c -6.26  -4.20c
iter:  16 11:04:35  -117.765244c -6.82  -4.42c
iter:  17 11:05:09  -117.765160c -7.20  -4.63c
iter:  18 11:05:41  -117.765259c -7.49c -4.42c

Converged after 18 iterations.

Dipole moment: (-5.794483, 9.931762, 0.044926) |e|*Ang

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

Kinetic:       -200.208482
Potential:      +27.661697
External:        +0.000000
XC:             +58.739426
Entropy (-ST):   -2.191001
Local:           -2.862399
--------------------------
Free energy:   -118.860759
Extrapolated:  -117.765259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39378    1.47020
  0   304     -0.37047    1.37464
  0   305     -0.33083    1.19312
  0   306     -0.31248    1.10348

  1   303     -0.35700    1.31532
  1   304     -0.33169    1.19728
  1   305     -0.30873    1.08487
  1   306     -0.24383    0.76504


Fermi level: -0.29171

No gap

Forces in eV/Ang:
  0 Au   -0.00837    0.00735   -0.05577
  1 Pd    0.00259    0.00598   -0.03639
  2 Au    0.00500    0.00329   -0.03980
  3 Pd   -0.02830    0.03378    0.01730
  4 Pd   -0.01670    0.01682   -0.00800
  5 Pd   -0.03027    0.01247    0.00625
  6 Pd    0.00142   -0.02128    0.02453
  7 Pd   -0.02322    0.01812   -0.00175
  8 Au   -0.06212   -0.00379    0.05834
  9 Pd    0.00275   -0.05734   -0.02827
 10 Au    0.00029   -0.00580   -0.04656
 11 Pd    0.00488   -0.00770   -0.05303
 12 Pd   -0.01566   -0.00270   -0.04678
 13 Pd   -0.04682   -0.03048   -0.00352
 14 Pd    0.02814   -0.01258    0.02884
 15 Pd   -0.04103   -0.02005    0.03126
 16 Pd   -0.00364    0.01367    0.00769
 17 Au   -0.02273   -0.00952    0.04851
 18 Pd   -0.03550   -0.00228   -0.02626
 19 Pd   -0.00058    0.03328   -0.01401
 20 Au   -0.02127    0.01683    0.02482
 21 Pd    0.00978    0.00554   -0.01316
 22 Pd   -0.00395   -0.01148   -0.02522
 23 Pd   -0.01258   -0.00765    0.03894
 24 Pd    0.03413    0.01016    0.00056
 25 Pd    0.00724    0.03626    0.02591
 26 Au    0.03262   -0.01228    0.02118
 27 Au    0.01484   -0.01512    0.01469
 28 Au    0.01811    0.02030    0.01213
 29 Pd    0.06115    0.00527    0.01947
 30 Pd   -0.00175   -0.04569    0.01763
 31 Pd   -0.00363   -0.00431   -0.02257
 32 Pd   -0.01218    0.00955   -0.03846
 33 Pd    0.02069    0.00713    0.04524
 34 Pd    0.04105   -0.00839    0.00538
 35 Pd   -0.01702   -0.03759    0.01805
 36 Pd    0.04673    0.01989    0.01004
 37 Pd    0.01102    0.00728    0.01271
 38 Pd    0.01727   -0.01267   -0.05044
 39 Pd    0.04659   -0.00990   -0.02540
 40 Pd    0.00641    0.05537    0.04113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.988051   -0.035109    9.879800    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.045150    2.006159    9.994980    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.007140    2.002426   11.959188    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006037   -0.011786   11.984123    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.018405   -0.027175   14.009024    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994580    1.996731   14.000045    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.999553    2.003225   16.033717    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.986506   -0.016940   16.044151    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.989962   -0.006141   18.160211    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.988864    1.940436   18.068910    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986291    4.046285    9.884778    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.031663    6.015262   10.027409    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.984672    6.019863   11.993843    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.008361    4.023148   11.989652    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996872    4.041450   13.994413    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988705    6.027057   13.995288    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984503    6.017196   16.037415    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978014    4.029356   16.058335    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.912104    4.017071   18.042460    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011871    6.076956   18.040534    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.985527    4.020053   19.875640    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996114   -0.007692   10.032855    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.928166    2.002516   10.010761    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984513    2.005037   12.001175    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972592   -0.023603   11.989049    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.973659   -0.026369   13.985041    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982903    2.022659   13.996565    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.985242    2.008850   16.060645    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.988622   -0.025927   16.040669    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.994493   -0.036444   18.044597    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001218    2.019881   18.041771    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997570    4.018086   10.034095    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.943057    6.019735   10.006927    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002735    6.016255   12.007037    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970440    4.032714   11.972355    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.988429    4.041248   13.991545    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.988191    5.999040   13.991506    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001996    6.013269   16.017261    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993365    4.034606   16.045369    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.076030    4.038271   18.070428    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.973899    6.000579   18.044391    ( 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 11:06:30  -118.476045  -2.55
iter:   2 11:07:02  -125.806532  -2.09  -2.27
iter:   3 11:07:35  -118.227808  -2.50  -1.82
iter:   4 11:08:07  -117.815054  -3.23  -2.45
iter:   5 11:08:39  -117.795796  -3.87  -2.95
iter:   6 11:09:11  -117.789019c -4.57  -2.98
iter:   7 11:09:43  -117.780530c -4.79  -3.19
iter:   8 11:10:18  -117.778795c -4.82  -3.41
iter:   9 11:10:58  -117.778539c -5.50  -3.54
iter:  10 11:11:45  -117.778970c -5.70  -3.66
iter:  11 11:12:36  -117.778253c -5.67  -3.73
iter:  12 11:13:36  -117.778544c -6.14  -3.94
iter:  13 11:14:18  -117.778232c -6.34  -3.91
iter:  14 11:15:06  -117.778319c -6.59  -4.16c
iter:  15 11:15:56  -117.778068c -6.43  -4.15c
iter:  16 11:16:34  -117.777976c -6.77  -4.39c
iter:  17 11:17:35  -117.777989c -7.38  -4.41c
iter:  18 11:18:32  -117.777958c -7.41c -4.51c

Converged after 18 iterations.

Dipole moment: (-5.261485, 9.646500, 0.041304) |e|*Ang

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

Kinetic:       -202.986858
Potential:      +29.924967
External:        +0.000000
XC:             +59.239361
Entropy (-ST):   -2.184999
Local:           -2.862928
--------------------------
Free energy:   -118.870457
Extrapolated:  -117.777958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39829    1.46812
  0   304     -0.37516    1.37311
  0   305     -0.33728    1.19988
  0   306     -0.31852    1.10839

  1   303     -0.36293    1.31932
  1   304     -0.33626    1.19498
  1   305     -0.31365    1.08427
  1   306     -0.24765    0.75930


Fermi level: -0.29676

No gap

Forces in eV/Ang:
  0 Au    0.00141    0.01517   -0.01051
  1 Pd   -0.00485   -0.00191   -0.02871
  2 Au   -0.01026    0.00651    0.00453
  3 Pd    0.01323   -0.01335    0.02374
  4 Pd   -0.00119    0.00291   -0.00801
  5 Pd   -0.03155    0.00538    0.02553
  6 Pd   -0.00089   -0.00034    0.02313
  7 Pd    0.00296    0.00680   -0.01744
  8 Au   -0.02616   -0.00598    0.00705
  9 Pd    0.00150    0.00898   -0.00105
 10 Au   -0.00702   -0.01409   -0.01028
 11 Pd   -0.00185    0.00519   -0.02465
 12 Pd    0.01068   -0.00458   -0.00691
 13 Pd    0.00960    0.01049    0.00123
 14 Pd    0.00949   -0.01111    0.03215
 15 Pd   -0.01175    0.00063    0.01636
 16 Pd   -0.00847    0.00505   -0.00662
 17 Au    0.00653   -0.00922    0.02077
 18 Pd    0.00739   -0.00834   -0.01558
 19 Pd   -0.00786   -0.00776   -0.00715
 20 Au   -0.00884   -0.00316    0.02277
 21 Pd    0.00106    0.01036    0.01748
 22 Pd    0.00266   -0.00316   -0.03020
 23 Pd    0.00474    0.00416   -0.00823
 24 Pd   -0.01087    0.00565   -0.00151
 25 Pd   -0.01013    0.00184    0.01519
 26 Au    0.03491    0.00253   -0.00905
 27 Au   -0.00059   -0.00616   -0.00408
 28 Au    0.00339   -0.01513   -0.00951
 29 Pd    0.04224    0.02440    0.00475
 30 Pd   -0.01636   -0.01492    0.01721
 31 Pd    0.00439   -0.00976    0.01675
 32 Pd    0.00133   -0.00093   -0.01771
 33 Pd   -0.01277   -0.00292    0.02620
 34 Pd   -0.00814   -0.00209    0.02827
 35 Pd   -0.00517   -0.01184    0.00674
 36 Pd    0.02202    0.00998    0.01083
 37 Pd    0.01232    0.01139    0.00136
 38 Pd    0.01151    0.00916   -0.00166
 39 Pd   -0.01932   -0.01847   -0.02901
 40 Pd    0.00559    0.01853   -0.00246

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.689    16.689   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.154    71.154   1.5% ||
Hamiltonian:                                11.378     0.052   0.0% |
 Atomic:                                     3.576     2.696   0.1% |
  XC Correction:                             0.880     0.880   0.0% |
 Calculate atomic Hamiltonians:              5.012     5.012   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 2.692     2.692   0.1% |
LCAO initialization:                        67.132     0.578   0.0% |
 LCAO eigensolver:                           7.623     0.002   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.439     0.439   0.0% |
  Potential matrix:                          7.003     7.003   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                              57.089    57.089   1.2% |
 Set positions (LCAO WFS):                   1.842     0.434   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.060     1.060   0.0% |
  ST tci:                                    0.282     0.282   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                2.016     2.016   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4580.690   190.627   4.0% |-|
 Davidson:                                3822.356   803.434  16.8% |------|
  Apply H:                                 360.552   351.341   7.4% |--|
   HMM T:                                    9.212     9.212   0.2% |
  Subspace diag:                           644.917     0.032   0.0% |
   calc_h_matrix:                          459.818   106.984   2.2% ||
    Apply H:                               352.835   343.269   7.2% |--|
     HMM T:                                  9.566     9.566   0.2% |
   diagonalize:                             17.056    17.056   0.4% |
   rotate_psi:                             168.011   168.011   3.5% ||
  calc. matrices:                         1361.737   664.801  13.9% |-----|
   Apply H:                                696.937   678.853  14.2% |-----|
    HMM T:                                  18.084    18.084   0.4% |
  diagonalize:                             328.188   328.188   6.9% |--|
  rotate_psi:                              323.527   323.527   6.8% |--|
 Density:                                  341.464     0.005   0.0% |
  Atomic density matrices:                   2.802     2.802   0.1% |
  Mix:                                     139.763   139.763   2.9% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          198.786   198.780   4.2% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              211.654     1.049   0.0% |
  Atomic:                                   45.423    27.402   0.6% |
   XC Correction:                           18.021    18.021   0.4% |
  Calculate atomic Hamiltonians:           107.705   107.705   2.3% ||
  Communicate:                               0.209     0.209   0.0% |
  Poisson:                                   0.699     0.699   0.0% |
  XC 3D grid:                               56.569    56.569   1.2% |
 Orthonormalize:                            14.588     0.002   0.0% |
  calc_s_matrix:                             2.366     2.366   0.0% |
  inverse-cholesky:                          0.216     0.216   0.0% |
  projections:                               8.185     8.185   0.2% |
  rotate_psi_s:                              3.818     3.818   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.977    26.977   0.6% |
-------------------------------------------------------------------
Total:                                              4776.066 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 11:18:51 2023
