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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 10:54:13 2023
Arch:   x86_64
Pid:    88976
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: 181.98 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Au     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     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 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 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 Au     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 10:56:15  -153.048295
iter:   2 10:56:59  -143.870275  -1.25  -1.20
iter:   3 10:57:42  -150.923295  -1.48  -1.27
iter:   4 10:58:27  -141.268671  -1.36  -1.24
iter:   5 10:59:10  -131.480705  -0.65  -1.30
iter:   6 10:59:54  -124.683296  -1.60  -1.63
iter:   7 11:00:37  -119.743419  -1.88  -1.76
iter:   8 11:01:21  -118.565724  -2.00  -1.84
iter:   9 11:02:05  -119.372914  -2.38  -1.99
iter:  10 11:02:48  -118.211614  -2.81  -2.02
iter:  11 11:03:33  -118.075085  -3.18  -2.16
iter:  12 11:04:15  -117.792818  -2.62  -2.19
iter:  13 11:04:59  -117.706172  -2.96  -2.31
iter:  14 11:05:41  -117.725020c -3.61  -2.40
iter:  15 11:06:25  -117.648382c -3.21  -2.53
iter:  16 11:07:08  -117.605333c -3.85  -2.72
iter:  17 11:07:51  -117.609647c -4.39  -3.06
iter:  18 11:08:34  -117.602097c -4.67  -3.07
iter:  19 11:09:16  -117.600902c -4.80  -3.23
iter:  20 11:10:00  -117.601188c -4.97  -3.40
iter:  21 11:10:43  -117.601540c -5.45  -3.52
iter:  22 11:11:26  -117.601090c -5.78  -3.54
iter:  23 11:12:09  -117.600859c -5.83  -3.64
iter:  24 11:12:53  -117.601112c -5.71  -3.75
iter:  25 11:13:37  -117.600737c -6.22  -3.80
iter:  26 11:14:19  -117.600585c -6.38  -3.96
iter:  27 11:14:57  -117.600518c -6.59  -4.13c
iter:  28 11:15:36  -117.600516c -6.65  -4.26c
iter:  29 11:16:19  -117.600553c -7.15  -4.26c
iter:  30 11:17:03  -117.600567c -7.50c -4.48c

Converged after 30 iterations.

Dipole moment: (-2.502773, 0.112678, 0.090579) |e|*Ang

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

Kinetic:       -191.442009
Potential:      +20.356986
External:        +0.000000
XC:             +57.424586
Entropy (-ST):   -2.223450
Local:           -2.828406
--------------------------
Free energy:   -118.712292
Extrapolated:  -117.600567

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35898    1.50982
  0   304     -0.32687    1.38164
  0   305     -0.28698    1.19980
  0   306     -0.27364    1.13500

  1   303     -0.27905    1.16146
  1   304     -0.26453    1.08999
  1   305     -0.25547    1.04493
  1   306     -0.20498    0.79543


Fermi level: -0.24648

No gap

Forces in eV/Ang:
  0 Pd   -0.15711    0.11999    0.00466
  1 Au   -0.00699   -0.01233   -0.29821
  2 Pd   -0.17178   -0.01302    0.09802
  3 Pd   -0.00140    0.13185    0.03583
  4 Pd   -0.11566    0.12736   -0.01368
  5 Pd   -0.14461    0.27561   -0.13283
  6 Pd   -0.31227   -0.05127   -0.20583
  7 Au   -0.34445   -0.00736    0.20492
  8 Pd   -0.25629   -0.09944   -0.08762
  9 Au    0.16933   -0.27512    0.58573
 10 Pd   -0.17358   -0.12285    0.03220
 11 Au    0.18235    0.00856   -0.45885
 12 Au   -0.22161    0.01054    0.06540
 13 Pd    0.12722   -0.12579    0.16449
 14 Pd    0.02991   -0.13550    0.12130
 15 Pd   -0.14078   -0.23295   -0.10557
 16 Pd   -0.16933    0.05089   -0.06879
 17 Pd    0.03637    0.02778   -0.31284
 18 Au   -0.44863    0.16281    0.38073
 19 Pd   -0.00611    0.08365    0.26774
 20 Au    0.13025    0.12928   -0.35538
 21 Pd    0.17602   -0.00711    0.11237
 22 Pd    0.00665    0.00766    0.24112
 23 Pd    0.18152    0.11062   -0.06012
 24 Pd   -0.02035    0.11776   -0.19224
 25 Au    0.16318    0.17079   -0.35814
 26 Pd    0.14009    0.14429   -0.04512
 27 Pd    0.32426    0.20988    0.01633
 28 Pd    0.25056    0.12998    0.18772
 29 Pd    0.23721    0.03057    0.06818
 30 Pd   -0.11279   -0.14055   -0.21139
 31 Pd    0.16816    0.00591    0.13897
 32 Pd   -0.12271   -0.00478    0.11571
 33 Pd    0.17570   -0.11380   -0.09750
 34 Pd   -0.12991   -0.12033   -0.02388
 35 Pd    0.00647   -0.13891   -0.13889
 36 Pd    0.14863   -0.13872   -0.02288
 37 Au    0.20419   -0.30853    0.26238
 38 Pd   -0.00776   -0.11763    0.04891
 39 Pd    0.18437   -0.00149    0.12387
 40 Pd    0.03350    0.11188   -0.07617

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972498    0.011999   10.000466    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992957    2.004214    9.970179    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.971031    2.004145   12.015250    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993516    0.013185   12.009031    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976643    0.012736   14.009527    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979195    2.033009   13.997611    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.956982    2.000321   15.995760    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.959211   -0.000736   16.036834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.962580   -0.009944   18.013027    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.010589    1.977936   18.080362    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.970851    3.998609   10.003220    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.011892    6.017198    9.954115    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.966048    6.017396   12.011988    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006378    3.998315   12.021897    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991200    3.997345   14.023025    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979578    5.993047   14.000338    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971276    6.021431   16.009463    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997293    4.013673   15.985058    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.943346    4.027175   18.059862    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993046    6.024707   18.048563    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.006682    4.023823   19.991699    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.016706   -0.000711   10.011237    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983426    2.006214   10.024112    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.017256    2.016510   11.999435    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980727    0.011776   11.986224    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.015421    0.017079   13.975081    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996771    2.019877   14.006382    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.031529    2.026435   16.017975    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.007817    0.012998   16.035114    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022825    0.003057   18.028608    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971483    1.991392   18.000651    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.015920    4.011486   10.013897    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970491    6.015864   10.011571    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016674    6.004962   11.995698    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.969771    3.998861   12.003059    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999751    3.997004   13.997006    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997625    6.002470   14.008607    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.019522    5.985489   16.042580    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981986    3.999132   16.021233    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.017540    4.010746   18.034176    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986112    6.027530   18.014172    ( 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 11:18:09  -121.374809  -1.57
iter:   2 11:18:54  -133.796994  -1.65  -1.97
iter:   3 11:19:39  -118.822808  -2.12  -1.64
iter:   4 11:20:23  -118.085550  -2.62  -2.22
iter:   5 11:21:08  -117.965777  -3.29  -2.43
iter:   6 11:21:52  -117.981101c -3.29  -2.49
iter:   7 11:22:37  -117.816874c -3.70  -2.49
iter:   8 11:23:22  -117.799076c -3.57  -2.81
iter:   9 11:24:07  -117.796909c -4.23  -3.00
iter:  10 11:24:52  -117.794838c -4.74  -3.08
iter:  11 11:25:37  -117.792409c -4.87  -3.14
iter:  12 11:26:22  -117.792215c -4.77  -3.25
iter:  13 11:27:07  -117.793569c -5.10  -3.39
iter:  14 11:27:52  -117.791040c -5.34  -3.34
iter:  15 11:28:36  -117.790620c -5.23  -3.63
iter:  16 11:29:21  -117.790839c -5.54  -3.86
iter:  17 11:30:05  -117.790676c -6.23  -3.88
iter:  18 11:30:50  -117.790684c -6.51  -3.97
iter:  19 11:31:35  -117.790879c -6.49  -4.04c
iter:  20 11:32:19  -117.790717c -6.44  -3.97
iter:  21 11:33:04  -117.790701c -6.80  -4.17c
iter:  22 11:33:48  -117.790658c -6.93  -4.33c
iter:  23 11:34:33  -117.790653c -7.09  -4.47c
iter:  24 11:35:18  -117.790626c -7.17  -4.57c
iter:  25 11:36:03  -117.790636c -7.75c -4.69c

Converged after 25 iterations.

Dipole moment: (-0.658577, -3.182399, 0.089236) |e|*Ang

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

Kinetic:       -197.747206
Potential:      +25.757384
External:        +0.000000
XC:             +58.172873
Entropy (-ST):   -2.231868
Local:           -2.857754
--------------------------
Free energy:   -118.906571
Extrapolated:  -117.790636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36769    1.52074
  0   304     -0.33272    1.38211
  0   305     -0.29683    1.21948
  0   306     -0.27401    1.10853

  1   303     -0.28932    1.18346
  1   304     -0.27020    1.08967
  1   305     -0.25079    0.99290
  1   306     -0.20949    0.78959


Fermi level: -0.25221

No gap

Forces in eV/Ang:
  0 Pd   -0.03478    0.03305    0.01524
  1 Au   -0.00580    0.00920   -0.13200
  2 Pd    0.01227    0.02115   -0.02228
  3 Pd   -0.04020   -0.00596   -0.06521
  4 Pd   -0.01894    0.01839   -0.06821
  5 Pd    0.01223   -0.05028    0.04004
  6 Pd    0.06076    0.11350    0.12522
  7 Au    0.15801    0.02359   -0.03798
  8 Pd   -0.14411   -0.02268    0.05961
  9 Au   -0.00196   -0.11183    0.16848
 10 Pd   -0.04309   -0.03459    0.08094
 11 Au    0.00815   -0.00887   -0.12701
 12 Au    0.08050   -0.02985   -0.12694
 13 Pd   -0.02463    0.01689   -0.13851
 14 Pd   -0.04893   -0.00166    0.00839
 15 Pd    0.06097    0.07621   -0.00506
 16 Pd   -0.03222   -0.09112   -0.00794
 17 Pd   -0.08483   -0.09726    0.15210
 18 Au   -0.11663   -0.01973    0.13521
 19 Pd   -0.02378    0.07239    0.05391
 20 Au    0.09095    0.11097   -0.15404
 21 Pd    0.05919    0.02030    0.06187
 22 Pd    0.01407    0.02321    0.04229
 23 Pd   -0.02051    0.03768   -0.09243
 24 Pd    0.02807    0.01885   -0.04399
 25 Au   -0.04308   -0.05830    0.16539
 26 Pd    0.00965    0.04553   -0.05102
 27 Pd   -0.06605   -0.04990   -0.02787
 28 Pd   -0.08543   -0.03159   -0.09796
 29 Pd    0.11464   -0.01331   -0.03457
 30 Pd   -0.03876   -0.06748   -0.00224
 31 Pd    0.05209   -0.02222    0.02653
 32 Pd   -0.03502   -0.02096    0.01258
 33 Pd   -0.01798   -0.01982   -0.00248
 34 Pd    0.02401   -0.01482    0.03827
 35 Pd    0.06636    0.00189   -0.03641
 36 Pd   -0.04824   -0.03000    0.04650
 37 Au   -0.04175    0.13255   -0.08833
 38 Pd    0.05856   -0.01142    0.01655
 39 Pd    0.10193   -0.05493    0.10044
 40 Pd    0.01153    0.09377    0.05114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.966359    0.017362   10.002125    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992242    2.004972    9.951668    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.969545    2.006134   12.014510    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989316    0.014686   12.002829    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972816    0.016694   14.002218    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.978142    2.032213   13.999638    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.958277    2.011292   16.005465    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.970096    0.001598   16.036180    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.943483   -0.013900   18.017814    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.013107    1.961891   18.107288    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.963583    3.993040   10.012150    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015670    6.016413    9.933539    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.970852    6.014463   11.999846    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005863    3.998049   12.010146    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986596    3.994994   14.025847    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983652    5.997224   13.998115    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.965205    6.012779   16.007532    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989062    4.004012   15.995837    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.924014    4.027742   18.080035    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990476    6.033575   18.058469    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.018228    4.037434   19.969977    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.025687    0.001284   10.019474    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984995    2.008749   10.032383    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018042    2.022204   11.988863    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983317    0.015629   11.978562    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.013567    0.013765   13.986513    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000025    2.026927   14.000355    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.029877    2.024623   16.015341    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.002966    0.011804   16.027951    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.038553    0.002165   18.026110    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965642    1.982120   17.997020    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.024037    4.009272   10.018888    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964879    6.013609   10.014738    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.017629    6.001073   11.993873    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970178    3.995387   12.006652    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.006752    3.994968   13.990990    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995001    5.997122   14.013072    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.018465    5.994306   16.037617    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987948    3.996054   16.023739    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031097    4.005013   18.046606    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.987849    6.039074   18.018262    ( 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 11:37:09  -118.854951  -2.40
iter:   2 11:37:54  -127.952494  -1.95  -2.21
iter:   3 11:38:39  -118.492961  -2.43  -1.77
iter:   4 11:39:24  -117.871262  -3.04  -2.35
iter:   5 11:40:09  -117.849089  -3.75  -2.89
iter:   6 11:40:54  -117.845501c -4.27  -2.97
iter:   7 11:41:38  -117.835674c -4.81  -3.10
iter:   8 11:42:22  -117.833040c -4.73  -3.25
iter:   9 11:43:07  -117.832696c -5.04  -3.45
iter:  10 11:43:51  -117.832226c -5.55  -3.56
iter:  11 11:44:36  -117.832215c -5.66  -3.69
iter:  12 11:45:15  -117.832169c -5.97  -3.81
iter:  13 11:45:58  -117.832492c -5.99  -3.85
iter:  14 11:46:45  -117.831903c -6.32  -3.82
iter:  15 11:47:33  -117.831806c -6.37  -4.13c
iter:  16 11:48:21  -117.831773c -6.63  -4.29c
iter:  17 11:49:09  -117.831747c -7.08  -4.36c
iter:  18 11:49:57  -117.831792c -7.18  -4.45c
iter:  19 11:50:44  -117.831785c -7.22  -4.48c
iter:  20 11:51:23  -117.831805c -7.84c -4.65c

Converged after 20 iterations.

Dipole moment: (-0.233924, -3.623358, 0.087169) |e|*Ang

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

Kinetic:       -199.680193
Potential:      +27.300910
External:        +0.000000
XC:             +58.514161
Entropy (-ST):   -2.229117
Local:           -2.852124
--------------------------
Free energy:   -118.946364
Extrapolated:  -117.831805

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37206    1.51915
  0   304     -0.33959    1.39086
  0   305     -0.29961    1.20977
  0   306     -0.27503    1.08976

  1   303     -0.29647    1.19467
  1   304     -0.27409    1.08511
  1   305     -0.25139    0.97183
  1   306     -0.21175    0.77739


Fermi level: -0.25703

No gap

Forces in eV/Ang:
  0 Pd   -0.00029    0.01343   -0.01593
  1 Au   -0.00328   -0.00389   -0.08374
  2 Pd    0.07103    0.01746   -0.01890
  3 Pd    0.01251   -0.00095   -0.06185
  4 Pd    0.00270   -0.01482   -0.00061
  5 Pd    0.01970   -0.01815   -0.00179
  6 Pd    0.07626   -0.01423    0.11552
  7 Au   -0.04076    0.02842    0.04605
  8 Pd   -0.03582    0.00139   -0.01602
  9 Au   -0.01782   -0.10473    0.07095
 10 Pd   -0.01889   -0.01708    0.01904
 11 Au    0.01029    0.00456   -0.07508
 12 Au    0.05500   -0.01161   -0.03495
 13 Pd   -0.02535    0.01288   -0.07423
 14 Pd    0.03166    0.04083   -0.04589
 15 Pd   -0.00263   -0.00113   -0.00214
 16 Pd    0.04910   -0.00542    0.01801
 17 Pd   -0.00337   -0.02552    0.15457
 18 Au   -0.04550   -0.02536    0.10256
 19 Pd   -0.01933    0.08903   -0.05773
 20 Au    0.05893    0.08096   -0.03687
 21 Pd    0.00784    0.00934    0.02606
 22 Pd    0.01378    0.02508   -0.02869
 23 Pd   -0.07172   -0.04653    0.00853
 24 Pd   -0.01333   -0.03188    0.06763
 25 Au    0.00171    0.01899   -0.04457
 26 Pd   -0.02658   -0.03281   -0.00962
 27 Pd   -0.06751    0.01994    0.00497
 28 Pd    0.01283    0.00569   -0.11645
 29 Pd    0.04200   -0.01259   -0.00068
 30 Pd   -0.01843   -0.03554    0.01686
 31 Pd    0.02158   -0.00508   -0.02479
 32 Pd   -0.01167   -0.02334   -0.00902
 33 Pd   -0.04135    0.02929    0.01289
 34 Pd    0.04450    0.04287    0.03108
 35 Pd   -0.02781    0.00795    0.02591
 36 Pd    0.00479    0.00970   -0.04208
 37 Au   -0.05809   -0.06711    0.01806
 38 Pd   -0.03645    0.01935    0.04083
 39 Pd    0.08799   -0.01031   -0.03019
 40 Pd   -0.02784    0.03111    0.02898

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.961887    0.022991   10.000882    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.991339    2.004787    9.927760    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977512    2.009602   12.012066    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988666    0.016206   11.990959    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970320    0.017655   13.997915    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979398    2.030925   13.999727    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.967685    2.015215   16.025729    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.968502    0.006816   16.043447    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.926146   -0.016551   18.017767    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.013091    1.936608   18.135933    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.955793    3.986770   10.020040    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.020346    6.016654    9.908685    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.979850    6.011257   11.988527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002831    3.998919   11.994200    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988565    3.998503   14.021817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984733    5.998010   13.995917    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967550    6.007442   16.008518    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984157    3.995174   16.021472    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.904031    4.025536   18.107995    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986304    6.051453   18.057697    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.033730    4.057155   19.950406    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.032929    0.003666   10.028434    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.987835    2.013710   10.034552    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009644    2.019645   11.983697    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982810    0.014103   11.982437    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.013748    0.015564   13.984616    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999033    2.027245   13.995336    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.021552    2.027643   16.014640    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.003528    0.012710   16.008887    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.054724    0.000100   18.025019    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959093    1.971086   17.996018    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.032648    4.007350   10.019120    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.959337    6.009066   10.015985    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013504    6.002242   11.994035    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975789    3.998635   12.012852    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.006895    3.994071   13.990334    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995086    5.994596   14.009623    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.011053    5.988106   16.038913    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.986218    3.996280   16.031118    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052097    4.000331   18.050207    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985174    6.050604   18.024133    ( 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 11:52:31  -118.286601  -2.40
iter:   2 11:53:20  -118.290176  -2.65  -2.37
iter:   3 11:54:08  -118.242457c -3.20  -2.46
iter:   4 11:54:56  -117.874412  -3.72  -2.40
iter:   5 11:55:44  -117.865646  -4.52  -3.02
iter:   6 11:56:33  -117.863586c -4.73  -3.19
iter:   7 11:57:19  -117.861973c -4.59  -3.29
iter:   8 11:58:06  -117.861860c -5.26  -3.55
iter:   9 11:58:51  -117.861583c -5.41  -3.62
iter:  10 11:59:39  -117.864572c -5.54  -3.68
iter:  11 12:00:26  -117.861524c -5.47  -3.44
iter:  12 12:01:13  -117.861469c -6.12  -3.89
iter:  13 12:02:00  -117.861354c -6.09  -4.02c
iter:  14 12:02:47  -117.861276c -6.35  -4.17c
iter:  15 12:03:35  -117.861240c -6.71  -4.31c
iter:  16 12:04:23  -117.861203c -6.96  -4.39c
iter:  17 12:05:09  -117.861225c -7.29  -4.62c
iter:  18 12:05:56  -117.861196c -7.48c -4.63c

Converged after 18 iterations.

Dipole moment: (-0.082360, -4.181156, 0.081180) |e|*Ang

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

Kinetic:       -202.271783
Potential:      +29.413384
External:        +0.000000
XC:             +58.959431
Entropy (-ST):   -2.223691
Local:           -2.850382
--------------------------
Free energy:   -118.973041
Extrapolated:  -117.861196

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37813    1.51670
  0   304     -0.34940    1.40380
  0   305     -0.30343    1.19576
  0   306     -0.27914    1.07670

  1   303     -0.30622    1.20915
  1   304     -0.28016    1.08181
  1   305     -0.25234    0.94294
  1   306     -0.21587    0.76501


Fermi level: -0.26377

No gap

Forces in eV/Ang:
  0 Pd    0.00055   -0.00586   -0.02031
  1 Au    0.00903   -0.00084   -0.04414
  2 Pd    0.04818   -0.01922    0.00036
  3 Pd    0.00421   -0.01000   -0.03808
  4 Pd    0.05061   -0.01075    0.01462
  5 Pd   -0.01010    0.01894    0.00610
  6 Pd    0.00495   -0.00181    0.02399
  7 Au   -0.03791    0.00103   -0.01104
  8 Pd   -0.01117   -0.00222   -0.00598
  9 Au   -0.00018   -0.01246    0.05538
 10 Pd    0.00786    0.00210   -0.05269
 11 Au    0.00713    0.00624   -0.02573
 12 Au    0.02872    0.05073   -0.00123
 13 Pd    0.02501    0.00175   -0.02952
 14 Pd    0.05422   -0.00424    0.02215
 15 Pd   -0.01096   -0.01935    0.02925
 16 Pd    0.02771   -0.00719    0.03250
 17 Pd   -0.00718    0.00153    0.10227
 18 Au    0.00745   -0.00741    0.04976
 19 Pd   -0.01927    0.05003   -0.05092
 20 Au    0.04529    0.04595    0.01455
 21 Pd   -0.00722    0.00455   -0.01959
 22 Pd   -0.00285    0.00314   -0.01898
 23 Pd   -0.04037    0.00067    0.01873
 24 Pd    0.02450   -0.02559    0.04262
 25 Au   -0.04354   -0.00251   -0.02936
 26 Pd    0.01279    0.00100    0.03531
 27 Pd   -0.03460    0.00431    0.02137
 28 Pd    0.00834   -0.00415   -0.06118
 29 Pd   -0.00164   -0.02261   -0.00485
 30 Pd   -0.00036   -0.02352    0.01888
 31 Pd   -0.00345   -0.00489   -0.02503
 32 Pd    0.01211   -0.00295   -0.00798
 33 Pd   -0.04963    0.00440    0.00402
 34 Pd   -0.01365    0.01367    0.02342
 35 Pd   -0.06874    0.00402    0.02207
 36 Pd    0.01109    0.01031   -0.02142
 37 Au   -0.02687   -0.03736    0.00746
 38 Pd    0.01189    0.00458   -0.00085
 39 Pd    0.02000   -0.00500   -0.02578
 40 Pd   -0.02876   -0.00140   -0.00099

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.958619    0.025580    9.997840    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992207    2.004787    9.907717    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986847    2.008358   12.011237    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987950    0.015771   11.979603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975987    0.017580   13.996708    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.977809    2.033516   14.001059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971506    2.019147   16.038462    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.964717    0.009328   16.044275    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.913186   -0.018969   18.018026    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.013959    1.921615   18.161909    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.952204    3.983338   10.017123    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.024242    6.017480    9.890354    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988212    6.017112   11.981377    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005646    3.999238   11.981454    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.996243    3.998211   14.024764    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.984349    5.996163   13.998888    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970672    6.002301   16.013168    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979257    3.989891   16.048024    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.892705    4.024044   18.130795    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981290    6.067496   18.052742    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.049051    4.074535   19.939770    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.036899    0.005678   10.030814    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.988780    2.016531   10.034945    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001174    2.020582   11.981884    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987037    0.010908   11.987869    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.006909    0.015105   13.982159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001708    2.029600   13.997337    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013508    2.029082   16.016959    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.003992    0.012227   15.991571    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.064415   -0.004220   18.023333    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.955135    1.961157   17.997293    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.037402    4.005378   10.016929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.957655    6.006492   10.016195    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005086    6.002096   11.994078    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975523    4.000692   12.019408    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998411    3.993652   13.991656    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996281    5.993695   14.006405    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.004492    5.982361   16.039475    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.989054    3.996064   16.034182    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.066020    3.996462   18.051016    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980434    6.057493   18.026941    ( 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 12:07:08  -118.093420  -2.58
iter:   2 12:07:56  -118.064827  -2.88  -2.50
iter:   3 12:08:44  -117.912287c -3.65  -2.62
iter:   4 12:09:31  -117.884323c -4.24  -2.86
iter:   5 12:10:20  -117.876968c -4.75  -3.12
iter:   6 12:11:09  -117.874404c -4.67  -3.26
iter:   7 12:11:56  -117.873806c -5.03  -3.49
iter:   8 12:12:44  -117.873711c -5.47  -3.63
iter:   9 12:13:32  -117.873810c -5.54  -3.77
iter:  10 12:14:19  -117.873704c -5.83  -3.86
iter:  11 12:15:07  -117.873646c -6.19  -4.04c
iter:  12 12:15:55  -117.873828c -6.38  -4.05c
iter:  13 12:16:43  -117.873529c -6.32  -3.99
iter:  14 12:17:31  -117.873481c -6.67  -4.36c
iter:  15 12:18:18  -117.873458c -7.04  -4.46c
iter:  16 12:19:07  -117.873463c -7.10  -4.53c
iter:  17 12:19:55  -117.873486c -7.53c -4.69c

Converged after 17 iterations.

Dipole moment: (-0.192077, -3.982694, 0.078425) |e|*Ang

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

Kinetic:       -204.492612
Potential:      +31.215317
External:        +0.000000
XC:             +59.367460
Entropy (-ST):   -2.218169
Local:           -2.854566
--------------------------
Free energy:   -118.982570
Extrapolated:  -117.873486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38108    1.51014
  0   304     -0.35670    1.41449
  0   305     -0.30698    1.19007
  0   306     -0.28297    1.07225

  1   303     -0.31330    1.22033
  1   304     -0.28525    1.08355
  1   305     -0.25360    0.92567
  1   306     -0.21882    0.75658


Fermi level: -0.26850

No gap

Forces in eV/Ang:
  0 Pd    0.00253   -0.00552   -0.02977
  1 Au    0.00755   -0.00149   -0.00721
  2 Pd    0.00170    0.00104   -0.01143
  3 Pd    0.01685    0.00235   -0.01083
  4 Pd    0.04691   -0.00617    0.01990
  5 Pd   -0.00918    0.02167    0.01082
  6 Pd   -0.01519   -0.01583   -0.00675
  7 Au   -0.02364    0.02673   -0.00387
  8 Pd    0.02204    0.01371   -0.01401
  9 Au    0.00088    0.01311    0.01118
 10 Pd    0.01815    0.02173   -0.03741
 11 Au   -0.00020    0.00091    0.00460
 12 Au    0.00403   -0.01647    0.01779
 13 Pd   -0.00782    0.00684    0.00093
 14 Pd    0.03437    0.00692    0.00224
 15 Pd   -0.02668   -0.03436    0.01940
 16 Pd   -0.00893    0.00104    0.02002
 17 Pd    0.00205    0.00903    0.04264
 18 Au    0.02623   -0.00168    0.01264
 19 Pd   -0.01141   -0.00267   -0.01066
 20 Au    0.02941    0.02892    0.02889
 21 Pd   -0.00262    0.00005   -0.02622
 22 Pd   -0.00841   -0.01310    0.01723
 23 Pd    0.01525   -0.00822    0.02503
 24 Pd   -0.00916    0.01044    0.02050
 25 Au   -0.02410    0.00997   -0.03065
 26 Pd   -0.00356    0.00010    0.01679
 27 Pd    0.00002   -0.01116    0.01639
 28 Pd   -0.00304   -0.01101    0.00018
 29 Pd   -0.04828   -0.00918   -0.02303
 30 Pd    0.01642    0.00068    0.00041
 31 Pd   -0.01064    0.00256   -0.02456
 32 Pd    0.01890    0.00554    0.01328
 33 Pd   -0.01184    0.00297   -0.01271
 34 Pd    0.00378    0.00188   -0.00029
 35 Pd   -0.04214   -0.00136    0.02930
 36 Pd    0.01027   -0.00388   -0.00662
 37 Au    0.01715   -0.01504   -0.00913
 38 Pd    0.01047    0.00370   -0.01974
 39 Pd   -0.02344    0.00288   -0.02085
 40 Pd   -0.01262   -0.03749   -0.03136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.958449    0.025343    9.994196    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993149    2.004674    9.903892    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988539    2.008375   12.009691    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.989535    0.015813   11.976538    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.982002    0.016847   13.998473    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976747    2.035816   14.002730    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970873    2.018475   16.040152    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.962563    0.012706   16.043580    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.913470   -0.017798   18.016854    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.014018    1.920823   18.166889    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.953706    3.985236   10.012856    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.024622    6.017652    9.888248    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.990348    6.016025   11.981775    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004988    4.000217   11.979080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000882    3.999028   14.025381    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981739    5.992648   14.001536    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970144    6.001275   16.016062    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978414    3.989739   16.057313    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.893992    4.023426   18.135529    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979243    6.069637   18.050844    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.054666    4.080454   19.941203    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.037230    0.006051   10.028380    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.988027    2.015559   10.036843    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.001429    2.019885   11.984071    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.986777    0.011578   11.990872    ( 0.0000,  0.0000,  0.0000)
  25 Au     7.002944    0.015724   13.979469    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001620    2.030008   13.999326    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011826    2.027643   16.018967    ( 0.0000,  0.0000,  0.0000)
  28 Pd     1.003133    0.010690   15.988624    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.060674   -0.005923   18.020355    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956349    1.959710   17.997711    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.036933    4.005287   10.013896    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.959488    6.006672   10.017627    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.002361    6.002416   11.992764    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.976089    4.001224   12.020467    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992829    3.993581   13.995045    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997244    5.993152   14.005450    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.005115    5.980756   16.037932    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990876    3.996497   16.032435    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.065587    3.996019   18.049129    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978398    6.054588   18.024148    ( 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 12:21:07  -118.122670  -3.36
iter:   2 12:21:54  -122.769454  -2.45  -2.49
iter:   3 12:22:42  -118.009055  -2.92  -1.90
iter:   4 12:23:30  -117.883191  -3.72  -2.71
iter:   5 12:24:18  -117.878682c -4.52  -3.40
iter:   6 12:25:03  -117.877420c -5.14  -3.57
iter:   7 12:25:51  -117.877144c -5.52  -3.80
iter:   8 12:26:39  -117.876952c -6.02  -3.83
iter:   9 12:27:24  -117.876977c -6.20  -4.01c
iter:  10 12:28:12  -117.876964c -6.47  -4.21c
iter:  11 12:29:00  -117.877017c -6.74  -4.33c
iter:  12 12:29:48  -117.876931c -6.85  -4.26c
iter:  13 12:30:34  -117.876911c -7.22  -4.48c
iter:  14 12:31:22  -117.876876c -7.35  -4.58c
iter:  15 12:32:08  -117.876860c -7.69c -4.80c

Converged after 15 iterations.

Dipole moment: (-0.332992, -4.075135, 0.079178) |e|*Ang

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

Kinetic:       -204.938444
Potential:      +31.576132
External:        +0.000000
XC:             +59.443395
Entropy (-ST):   -2.217678
Local:           -2.849104
--------------------------
Free energy:   -118.985699
Extrapolated:  -117.876860

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38084    1.50778
  0   304     -0.35708    1.41445
  0   305     -0.30730    1.18974
  0   306     -0.28394    1.07512

  1   303     -0.31343    1.21907
  1   304     -0.28612    1.08595
  1   305     -0.25374    0.92437
  1   306     -0.21819    0.75181


Fermi level: -0.26889

No gap

Forces in eV/Ang:
  0 Pd    0.00242   -0.00535   -0.01487
  1 Au    0.00717    0.00103   -0.00137
  2 Pd   -0.00222    0.00042   -0.00650
  3 Pd   -0.00151    0.00418   -0.00649
  4 Pd    0.01216   -0.00172    0.00039
  5 Pd   -0.00669    0.01810    0.00523
  6 Pd   -0.01682   -0.00117   -0.00915
  7 Au   -0.00473    0.00172    0.00218
  8 Pd    0.00637    0.00337   -0.00600
  9 Au   -0.00136    0.01763    0.01219
 10 Pd    0.01065    0.00870   -0.02815
 11 Au   -0.00108    0.00284   -0.00353
 12 Au   -0.00608    0.00309    0.00860
 13 Pd    0.00514   -0.01004   -0.00075
 14 Pd    0.00490   -0.00912    0.01124
 15 Pd   -0.00583   -0.01159    0.01860
 16 Pd   -0.00572    0.00673    0.01052
 17 Pd   -0.00132    0.00205    0.01707
 18 Au    0.01302   -0.00426    0.00594
 19 Pd   -0.00395    0.00059   -0.00357
 20 Au    0.02424    0.02235    0.01959
 21 Pd    0.00072   -0.00020   -0.02166
 22 Pd   -0.00273   -0.00435    0.01375
 23 Pd    0.00583    0.01495    0.00510
 24 Pd    0.00832    0.00046    0.00951
 25 Au   -0.01259   -0.00450   -0.00408
 26 Pd    0.00526    0.00302    0.00844
 27 Pd    0.01302   -0.00303    0.00987
 28 Pd   -0.00176   -0.00442    0.01050
 29 Pd   -0.02686   -0.00681   -0.01683
 30 Pd    0.00450    0.00106   -0.00478
 31 Pd   -0.00551   -0.00070   -0.01253
 32 Pd    0.01039    0.00623    0.01212
 33 Pd    0.00265   -0.00796   -0.00535
 34 Pd   -0.00570   -0.00427   -0.00059
 35 Pd   -0.01338   -0.00477    0.00965
 36 Pd    0.00423   -0.00111   -0.00549
 37 Au   -0.00003    0.00407   -0.01276
 38 Pd    0.00504   -0.01173   -0.00682
 39 Pd   -0.01039   -0.00064   -0.01341
 40 Pd   -0.00185   -0.02096   -0.01896

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.440    18.440   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.632    91.632   1.6% ||
Hamiltonian:                                12.744     0.062   0.0% |
 Atomic:                                     2.128     1.155   0.0% |
  XC Correction:                             0.973     0.973   0.0% |
 Calculate atomic Hamiltonians:              7.019     7.019   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.481     3.481   0.1% |
LCAO initialization:                        69.246     0.387   0.0% |
 LCAO eigensolver:                           5.494     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.296     0.296   0.0% |
  Potential matrix:                          5.089     5.089   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              62.052    62.052   1.1% |
 Set positions (LCAO WFS):                   1.312     0.269   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.730     0.730   0.0% |
  ST tci:                                    0.242     0.242   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.510     0.510   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5667.356   421.208   7.1% |--|
 Davidson:                                4545.223   898.976  15.3% |-----|
  Apply H:                                 454.383   444.632   7.5% |--|
   HMM T:                                    9.750     9.750   0.2% |
  Subspace diag:                           788.890     0.031   0.0% |
   calc_h_matrix:                          581.658   121.346   2.1% ||
    Apply H:                               460.312   449.954   7.6% |--|
     HMM T:                                 10.358    10.358   0.2% |
   diagonalize:                             19.602    19.602   0.3% |
   rotate_psi:                             187.599   187.599   3.2% ||
  calc. matrices:                         1664.819   753.013  12.8% |----|
   Apply H:                                911.806   892.177  15.1% |-----|
    HMM T:                                  19.629    19.629   0.3% |
  diagonalize:                             387.283   387.283   6.6% |--|
  rotate_psi:                              350.872   350.872   6.0% |-|
 Density:                                  430.866     0.006   0.0% |
  Atomic density matrices:                   1.464     1.464   0.0% |
  Mix:                                     175.816   175.816   3.0% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          253.485   253.479   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              251.890     1.450   0.0% |
  Atomic:                                   39.770    20.253   0.3% |
   XC Correction:                           19.517    19.517   0.3% |
  Calculate atomic Hamiltonians:           140.397   140.397   2.4% ||
  Communicate:                               0.101     0.101   0.0% |
  Poisson:                                   0.951     0.951   0.0% |
  XC 3D grid:                               69.221    69.221   1.2% |
 Orthonormalize:                            18.169     0.002   0.0% |
  calc_s_matrix:                             2.892     2.892   0.0% |
  inverse-cholesky:                          0.323     0.323   0.0% |
  projections:                              10.397    10.397   0.2% |
  rotate_psi_s:                              4.555     4.555   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.119    32.119   0.5% |
-------------------------------------------------------------------
Total:                                              5892.075 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:32:25 2023
