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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 09:50:16 2023
Arch:   x86_64
Pid:    1302
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.79 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        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:52:52  -152.581303
iter:   2 09:53:51  -142.539170  -1.29  -1.20
iter:   3 09:54:49  -156.261265  -1.37  -1.27
iter:   4 09:55:49  -138.045170  -1.34  -1.22
iter:   5 09:56:47  -128.692807  -0.67  -1.33
iter:   6 09:57:44  -122.120933  -1.75  -1.68
iter:   7 09:58:43  -119.580269  -2.13  -1.78
iter:   8 09:59:40  -119.428226  -1.90  -1.85
iter:   9 10:00:40  -118.452198  -2.56  -1.96
iter:  10 10:01:38  -118.258853  -2.74  -2.04
iter:  11 10:02:38  -118.011773  -3.00  -2.13
iter:  12 10:03:36  -117.710679  -3.13  -2.25
iter:  13 10:04:36  -117.561655  -2.95  -2.41
iter:  14 10:05:37  -117.507266c -3.37  -2.61
iter:  15 10:06:39  -117.492814c -3.80  -2.80
iter:  16 10:07:41  -117.528343c -3.99  -2.89
iter:  17 10:08:41  -117.478713c -4.49  -2.74
iter:  18 10:09:43  -117.476767c -4.50  -3.01
iter:  19 10:10:45  -117.476132c -4.52  -3.11
iter:  20 10:11:46  -117.476458c -5.22  -3.16
iter:  21 10:12:47  -117.475965c -5.23  -3.20
iter:  22 10:13:49  -117.476207c -5.08  -3.30
iter:  23 10:14:51  -117.479535c -5.43  -3.46
iter:  24 10:15:53  -117.474958c -5.54  -3.34
iter:  25 10:16:55  -117.474700c -5.73  -3.79
iter:  26 10:17:57  -117.474669c -6.53  -3.94
iter:  27 10:18:58  -117.474712c -6.40  -4.05c
iter:  28 10:19:59  -117.474775c -6.74  -4.30c
iter:  29 10:21:01  -117.474738c -7.12  -4.40c
iter:  30 10:22:02  -117.474791c -7.41c -4.54c

Converged after 30 iterations.

Dipole moment: (-5.365156, 0.027586, 0.002535) |e|*Ang

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

Kinetic:       -189.445234
Potential:      +18.833297
External:        +0.000000
XC:             +57.074415
Entropy (-ST):   -2.204190
Local:           -2.835174
--------------------------
Free energy:   -118.576886
Extrapolated:  -117.474791

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36915    1.43022
  0   304     -0.32916    1.25451
  0   305     -0.31260    1.17557
  0   306     -0.30136    1.12061

  1   303     -0.32443    1.23223
  1   304     -0.30570    1.14194
  1   305     -0.27119    0.97037
  1   306     -0.23072    0.77210


Fermi level: -0.27712

No gap

Forces in eV/Ang:
  0 Pd    0.21332    0.07566    0.06027
  1 Pd    0.00574   -0.01595    0.21681
  2 Pd    0.02131    0.12828   -0.18542
  3 Pd   -0.00180   -0.10308   -0.21024
  4 Pd    0.12880   -0.01113    0.11358
  5 Au   -0.17543   -0.34808   -0.19847
  6 Pd   -0.27844   -0.16454    0.14557
  7 Pd   -0.15955   -0.10128    0.18846
  8 Pd    0.08665    0.08845   -0.22925
  9 Pd   -0.07268   -0.18065    0.14378
 10 Pd    0.06110   -0.07146    0.18498
 11 Pd    0.00416    0.02854    0.21383
 12 Pd    0.41942   -0.13202   -0.06340
 13 Pd   -0.11146    0.09416   -0.40409
 14 Pd   -0.13226    0.01746   -0.13041
 15 Pd   -0.13811    0.24839   -0.17052
 16 Pd    0.12160    0.15254    0.02205
 17 Au   -0.17457    0.16111    0.32609
 18 Pd   -0.18233   -0.06645    0.11068
 19 Pd   -0.07503    0.15829    0.14326
 20 Au   -0.00028    0.01682   -0.52474
 21 Pd   -0.20407    0.07377    0.04347
 22 Pd   -0.00130    0.11666    0.08175
 23 Pd   -0.01779    0.00994   -0.32326
 24 Au   -0.00051    0.38284   -0.12155
 25 Pd   -0.13680   -0.01006    0.11354
 26 Pd    0.12936   -0.00443    0.11254
 27 Pd    0.27019   -0.13489    0.15748
 28 Pd    0.14943    0.26624   -0.03511
 29 Au   -0.10881    0.12034    0.30786
 30 Pd    0.08718    0.08108   -0.17865
 31 Pd   -0.07087   -0.07883    0.16032
 32 Au   -0.00413   -0.18562   -0.50441
 33 Pd   -0.41121   -0.00812   -0.20986
 34 Pd    0.11695   -0.27749   -0.22536
 35 Au    0.17383    0.01256   -0.18612
 36 Au    0.17543    0.00118    0.15956
 37 Pd   -0.11682    0.12953    0.03710
 38 Pd    0.12024   -0.26962    0.32224
 39 Pd    0.17964   -0.07854    0.14704
 40 Au    0.12248   -0.12046    0.32795

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.009541    0.007566   10.006027    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994231    2.003852   10.021681    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990341    2.018275   11.986906    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993477   -0.010308   11.984423    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001089   -0.001113   14.022254    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976114    1.970640   13.991048    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.960366    1.988994   16.030900    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977702   -0.010128   16.035189    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996875    0.008845   17.998866    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986389    1.987383   18.036169    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994319    4.003749   10.018498    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994073    6.019197   10.021383    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.030151    6.003141   11.999108    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982511    4.020311   11.965038    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974984    4.012641   13.997854    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979846    6.041182   13.993843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000370    6.031596   16.018548    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.976200    4.027006   16.048952    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.969976    4.004250   18.032858    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986154    6.032172   18.036117    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993629    4.012577   19.974764    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.978698    0.007377   10.004347    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982631    2.017114   10.008175    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.997326    2.006442   11.973122    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982711    0.038284   11.993293    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985424   -0.001006   14.022249    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995698    2.005005   14.022149    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.026123    1.991958   16.032091    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.997705    0.026624   16.012831    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.988223    0.012034   18.052576    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991480    2.013556   18.003926    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.992018    4.003013   10.016032    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982348    5.997781    9.949559    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.957984    6.015531   11.984462    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.994457    3.983147   11.982912    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.016488    4.012151   13.992283    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.000305    6.016461   14.026851    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987423    6.029296   16.020053    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994785    3.983933   16.048567    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.017068    4.003041   18.036494    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.995009    6.004296   18.054586    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:23:37  -122.713822  -1.47
iter:   2 10:24:40  -129.222479  -1.62  -1.87
iter:   3 10:25:44  -122.467391  -1.86  -1.75
iter:   4 10:26:46  -118.167550  -2.63  -1.92
iter:   5 10:27:51  -117.946050  -2.84  -2.38
iter:   6 10:28:54  -117.734733  -3.31  -2.41
iter:   7 10:29:57  -117.689028c -3.35  -2.68
iter:   8 10:31:00  -117.679807c -3.71  -2.86
iter:   9 10:32:04  -117.690651c -4.45  -2.99
iter:  10 10:33:07  -117.677433c -4.76  -2.92
iter:  11 10:34:10  -117.673029c -4.57  -3.08
iter:  12 10:35:14  -117.673351c -4.70  -3.23
iter:  13 10:36:16  -117.674007c -5.07  -3.36
iter:  14 10:37:20  -117.673195c -5.40  -3.47
iter:  15 10:38:23  -117.672433c -5.28  -3.62
iter:  16 10:39:26  -117.680659c -5.19  -3.74
iter:  17 10:40:30  -117.671759c -5.49  -3.21
iter:  18 10:41:33  -117.671758c -6.29  -3.98
iter:  19 10:42:35  -117.671783c -6.26  -4.06c
iter:  20 10:43:39  -117.671820c -6.52  -4.23c
iter:  21 10:44:42  -117.671832c -6.85  -4.35c
iter:  22 10:45:45  -117.671838c -6.97  -4.41c
iter:  23 10:46:48  -117.671861c -7.10  -4.58c
iter:  24 10:47:50  -117.671800c -7.31  -4.51c
iter:  25 10:48:54  -117.671820c -7.56c -4.47c

Converged after 25 iterations.

Dipole moment: (-4.766914, -3.510269, 0.004525) |e|*Ang

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

Kinetic:       -193.244615
Potential:      +22.015324
External:        +0.000000
XC:             +57.499190
Entropy (-ST):   -2.214438
Local:           -2.834500
--------------------------
Free energy:   -118.779039
Extrapolated:  -117.671820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36502    1.40594
  0   304     -0.32870    1.24410
  0   305     -0.31078    1.15818
  0   306     -0.29888    1.09971

  1   303     -0.32756    1.23875
  1   304     -0.31030    1.15584
  1   305     -0.27768    0.99403
  1   306     -0.23471    0.78268


Fermi level: -0.27888

No gap

Forces in eV/Ang:
  0 Pd    0.06682   -0.00010    0.01648
  1 Pd   -0.01122   -0.02372    0.03376
  2 Pd    0.05024    0.00699   -0.03256
  3 Pd   -0.01576    0.03519   -0.07037
  4 Pd   -0.03945   -0.02734   -0.08009
  5 Au    0.03490    0.13105    0.04998
  6 Pd    0.08752    0.03862    0.01061
  7 Pd    0.02801    0.04225    0.12396
  8 Pd   -0.00574    0.02861   -0.03290
  9 Pd   -0.05021   -0.11661    0.01667
 10 Pd    0.01846   -0.02124   -0.02076
 11 Pd   -0.01329    0.03198   -0.07008
 12 Pd   -0.10983    0.04272   -0.06711
 13 Pd    0.01984   -0.08067    0.01408
 14 Pd    0.06039   -0.04591    0.01339
 15 Pd    0.01182   -0.03857    0.00320
 16 Pd   -0.03183    0.00398    0.06526
 17 Au    0.02031   -0.11319   -0.05109
 18 Pd   -0.12506   -0.04694    0.09847
 19 Pd   -0.03364    0.15288    0.13153
 20 Au   -0.00211    0.01284   -0.30368
 21 Pd   -0.06296   -0.00143   -0.03803
 22 Pd    0.01412    0.06108   -0.11158
 23 Pd   -0.07949    0.02286   -0.00350
 24 Au    0.01894   -0.17126   -0.03599
 25 Pd    0.01857   -0.02448   -0.00189
 26 Pd    0.02481    0.00785   -0.01809
 27 Pd   -0.09950    0.02153   -0.00615
 28 Pd   -0.04649   -0.07455    0.07166
 29 Au    0.03740    0.00124    0.19781
 30 Pd    0.04339   -0.02317    0.07479
 31 Pd   -0.02574   -0.02667    0.01832
 32 Au    0.01129   -0.00877   -0.12344
 33 Pd    0.10590    0.04088   -0.04920
 34 Pd    0.01399    0.06772   -0.07167
 35 Au   -0.11308   -0.05019    0.00493
 36 Au   -0.00271    0.05174   -0.09777
 37 Pd    0.03078    0.03187    0.07735
 38 Pd    0.01353    0.04890    0.09173
 39 Pd    0.12338   -0.03778    0.03778
 40 Au    0.02076    0.05113    0.11707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.019675    0.008711   10.008643    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993164    2.001168   10.028466    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995835    2.020954   11.980724    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991828   -0.008262   11.973973    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998998   -0.004096   14.015749    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977025    1.978805   13.993158    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.965117    1.990454   16.034216    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978147   -0.007329   16.050819    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997608    0.013139   17.991979    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980113    1.972627   18.040080    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997152    4.000472   10.019187    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992770    6.022923   10.017439    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.025258    6.005520   11.991235    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982850    4.013449   11.960315    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979177    4.008184   13.997240    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978953    6.041008   13.991567    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998953    6.034336   16.025598    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.975622    4.017822   16.048677    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954326    3.998406   18.044679    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.981547    6.050318   18.051837    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993408    4.014154   19.935507    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969104    0.008357   10.001098    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984064    2.025180    9.997944    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988877    2.008946   11.967824    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.984651    0.026513   11.987734    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985246   -0.003678   14.023789    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000227    2.005745   14.022007    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.020014    1.992113   16.033864    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.995204    0.023021   16.019668    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.990409    0.014000   18.077629    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.997275    2.012410   18.008892    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988287    3.999064   10.020366    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983447    5.994043    9.929155    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.962597    6.019612   11.976195    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997682    3.985875   11.972097    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.007509    4.007180   13.989947    ( 0.0000,  0.0000,  0.0000)
  36 Au     1.002705    6.021802   14.019230    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.988805    6.034554   16.028577    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998014    3.984846   16.062927    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032506    3.997955   18.042627    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.999016    6.007716   18.071640    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 10:50:25  -118.766755  -2.32
iter:   2 10:51:21  -118.952948  -2.32  -2.18
iter:   3 10:52:17  -119.982030  -2.60  -2.22
iter:   4 10:53:14  -117.736622  -3.23  -2.05
iter:   5 10:54:11  -117.724965  -4.14  -2.99
iter:   6 10:55:07  -117.717119c -4.30  -3.05
iter:   7 10:56:04  -117.713649c -4.51  -3.18
iter:   8 10:57:00  -117.713113c -5.02  -3.36
iter:   9 10:57:57  -117.713533c -5.37  -3.46
iter:  10 10:58:54  -117.713594c -5.52  -3.45
iter:  11 10:59:51  -117.712698c -5.38  -3.49
iter:  12 11:00:49  -117.712880c -5.92  -3.78
iter:  13 11:01:46  -117.712806c -6.09  -3.86
iter:  14 11:02:43  -117.712541c -6.09  -3.96
iter:  15 11:03:41  -117.712632c -6.41  -4.13c
iter:  16 11:04:39  -117.712259c -6.51  -4.00
iter:  17 11:05:36  -117.712271c -7.15  -4.28c
iter:  18 11:06:34  -117.712233c -6.93  -4.40c
iter:  19 11:07:31  -117.712255c -7.18  -4.54c
iter:  20 11:08:28  -117.712278c -7.54c -4.67c

Converged after 20 iterations.

Dipole moment: (-4.632286, -3.149168, 0.001074) |e|*Ang

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

Kinetic:       -195.274328
Potential:      +23.653202
External:        +0.000000
XC:             +57.863158
Entropy (-ST):   -2.212246
Local:           -2.848188
--------------------------
Free energy:   -118.818401
Extrapolated:  -117.712278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36407    1.39033
  0   304     -0.33342    1.25331
  0   305     -0.31342    1.15765
  0   306     -0.30206    1.10178

  1   303     -0.33065    1.24032
  1   304     -0.31127    1.14714
  1   305     -0.28133    0.99849
  1   306     -0.23770    0.78380


Fermi level: -0.28163

No gap

Forces in eV/Ang:
  0 Pd   -0.00105    0.00064   -0.02281
  1 Pd   -0.00894   -0.00378   -0.05566
  2 Pd   -0.03647   -0.03617    0.01516
  3 Pd    0.00484    0.00990    0.05940
  4 Pd    0.01774    0.01822   -0.02648
  5 Au    0.00624   -0.02532    0.02858
  6 Pd    0.03267    0.01714   -0.03078
  7 Pd    0.05151    0.01096   -0.00607
  8 Pd   -0.05134    0.01303    0.03499
  9 Pd   -0.01712   -0.06235    0.00918
 10 Pd    0.02566    0.00207   -0.05440
 11 Pd   -0.00762   -0.01002   -0.06104
 12 Pd   -0.05912   -0.00248   -0.04511
 13 Pd    0.00764    0.02953    0.03058
 14 Pd   -0.00491    0.02274    0.01411
 15 Pd    0.01336   -0.02372    0.01623
 16 Pd   -0.01162   -0.04417    0.03009
 17 Au    0.01719    0.03040    0.09371
 18 Pd   -0.05806   -0.01243    0.02753
 19 Pd   -0.01874    0.07525    0.01867
 20 Au    0.00557   -0.00049   -0.13011
 21 Pd    0.00417    0.00298   -0.04077
 22 Pd    0.00320   -0.00699   -0.04509
 23 Pd    0.04759   -0.04133    0.03593
 24 Au   -0.02027   -0.01610   -0.08918
 25 Pd   -0.00300    0.00760   -0.01928
 26 Pd   -0.01245    0.00474   -0.03382
 27 Pd   -0.02927   -0.01240    0.02473
 28 Pd   -0.05612   -0.04109    0.04670
 29 Au    0.06710    0.01012    0.13945
 30 Pd    0.00857   -0.06339    0.06597
 31 Pd   -0.02051    0.00000   -0.01982
 32 Au    0.00346    0.01139   -0.09355
 33 Pd    0.07213   -0.00005   -0.01315
 34 Pd   -0.02118    0.05053    0.01189
 35 Au    0.03189    0.04641    0.02057
 36 Au   -0.04404   -0.07276   -0.01000
 37 Pd    0.01814   -0.01807    0.06759
 38 Pd   -0.02091    0.07257   -0.03914
 39 Pd    0.06797   -0.01472   -0.01829
 40 Au    0.00113    0.06785    0.09676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.025723    0.009824   10.007096    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991444    1.999255   10.025322    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993519    2.018003   11.978710    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991702   -0.006550   11.975924    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001278   -0.003056   14.009657    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977228    1.977001   13.996905    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970195    1.992508   16.032429    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984535   -0.005097   16.058645    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991350    0.017568   17.992116    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974264    1.955734   18.044136    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002469    3.998742   10.013099    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991109    6.023491   10.008387    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.017310    6.005484   11.980780    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983376    4.014869   11.959774    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979670    4.009328   13.998093    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979519    6.039179   13.991668    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997418    6.030451   16.033307    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.976644    4.018671   16.063654    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.937593    3.993456   18.054874    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976257    6.070490   18.062868    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994076    4.014948   19.895272    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.963806    0.009706    9.994133    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985188    2.028803    9.987274    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991349    2.004447   11.968262    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982752    0.021035   11.971879    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983882   -0.003962   14.022553    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001474    2.006732   14.017933    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014706    1.989611   16.039148    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987125    0.017241   16.029230    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.000124    0.017108   18.110997    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.001794    2.003537   18.019341    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.983196    3.996678   10.020687    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.984430    5.992673    9.903175    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.972275    6.021509   11.969085    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997011    3.992480   11.967157    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.008745    4.011345   13.990526    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.998821    6.014228   14.015189    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991262    6.035368   16.042313    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997402    3.993703   16.066375    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050502    3.992973   18.043940    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.001862    6.018053   18.095354    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:09:54  -118.727243  -2.35
iter:   2 11:10:51  -120.834059  -2.24  -2.19
iter:   3 11:11:49  -119.582247  -2.47  -2.03
iter:   4 11:12:49  -117.810601  -3.23  -2.11
iter:   5 11:13:46  -117.756886  -3.97  -2.84
iter:   6 11:14:44  -117.745233c -4.33  -3.07
iter:   7 11:15:42  -117.740818c -4.46  -3.23
iter:   8 11:16:42  -117.739786c -5.04  -3.35
iter:   9 11:17:40  -117.740349c -5.50  -3.48
iter:  10 11:18:38  -117.740149c -5.61  -3.50
iter:  11 11:19:36  -117.739555c -5.33  -3.52
iter:  12 11:20:35  -117.739508c -5.99  -3.78
iter:  13 11:21:33  -117.739305c -6.24  -3.87
iter:  14 11:22:30  -117.739161c -5.97  -3.99
iter:  15 11:23:19  -117.739023c -6.46  -4.18c
iter:  16 11:24:19  -117.739101c -6.94  -4.22c
iter:  17 11:25:17  -117.738974c -6.86  -4.18c
iter:  18 11:26:13  -117.738927c -6.95  -4.40c
iter:  19 11:27:11  -117.738920c -7.44c -4.52c

Converged after 19 iterations.

Dipole moment: (-4.408975, -3.310456, -0.002864) |e|*Ang

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

Kinetic:       -198.598191
Potential:      +26.372523
External:        +0.000000
XC:             +58.436442
Entropy (-ST):   -2.208133
Local:           -2.845626
--------------------------
Free energy:   -118.842987
Extrapolated:  -117.738920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36624    1.37765
  0   304     -0.34349    1.27620
  0   305     -0.31882    1.15886
  0   306     -0.30633    1.09747

  1   303     -0.33615    1.24200
  1   304     -0.31390    1.13478
  1   305     -0.28819    1.00706
  1   306     -0.24252    0.78227


Fermi level: -0.28677

No gap

Forces in eV/Ang:
  0 Pd   -0.01402   -0.00055   -0.04431
  1 Pd    0.00315    0.00709   -0.03938
  2 Pd   -0.03218    0.00228    0.01581
  3 Pd    0.01688   -0.03116    0.03269
  4 Pd   -0.04306   -0.03320    0.02972
  5 Au    0.01963    0.02554    0.01044
  6 Pd   -0.04168    0.00065   -0.02237
  7 Pd    0.02820   -0.03448   -0.03494
  8 Pd   -0.03984    0.00441    0.03781
  9 Pd    0.00576   -0.02294   -0.01079
 10 Pd    0.00814   -0.00063   -0.03852
 11 Pd    0.00760   -0.00701   -0.01918
 12 Pd   -0.00826   -0.00607   -0.00973
 13 Pd    0.00188    0.02327    0.03786
 14 Pd    0.01465    0.01670    0.00987
 15 Pd    0.00649   -0.01590    0.02548
 16 Pd   -0.01374    0.00119   -0.00487
 17 Au    0.01806    0.04588    0.08542
 18 Pd   -0.03704    0.00059   -0.03591
 19 Pd   -0.00280    0.04626   -0.04023
 20 Au    0.01874   -0.00964    0.02040
 21 Pd    0.00692    0.00057   -0.03874
 22 Pd   -0.00259   -0.00741   -0.01347
 23 Pd    0.03840   -0.00458    0.02672
 24 Au   -0.00755    0.00729   -0.02798
 25 Pd    0.03348   -0.01538   -0.00937
 26 Pd   -0.02716   -0.02019    0.00430
 27 Pd    0.03100   -0.00833    0.02509
 28 Pd   -0.00900   -0.00569   -0.03443
 29 Au    0.02571    0.01129    0.06593
 30 Pd    0.00133   -0.02597    0.00967
 31 Pd   -0.00444    0.00228   -0.02630
 32 Au   -0.00314    0.00117   -0.05581
 33 Pd   -0.00103   -0.00479   -0.01788
 34 Pd   -0.00846    0.00012   -0.01771
 35 Au   -0.01251   -0.00255    0.03791
 36 Au    0.00536    0.03899    0.02756
 37 Pd   -0.00269    0.00068    0.04919
 38 Pd   -0.01265   -0.00499   -0.02589
 39 Pd    0.03767   -0.00467   -0.03141
 40 Au    0.00129    0.02541    0.05885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.027676    0.010332   10.001166    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991145    1.999114   10.020426    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989530    2.017973   11.978988    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993626   -0.009883   11.978858    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995801   -0.007797   14.010619    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.980052    1.981341   13.999785    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.966919    1.993440   16.029552    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990309   -0.008576   16.059355    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984244    0.020357   17.995865    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.972043    1.944632   18.044708    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005743    3.997481   10.006248    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991383    6.023439   10.002374    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.012997    6.005062   11.974769    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983815    4.017162   11.963677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982552    4.011083   13.999521    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980348    6.036532   13.994643    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994870    6.030011   16.036343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.979221    4.023423   16.079788    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.924464    3.990895   18.055416    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.973368    6.086376   18.063837    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996767    4.014194   19.878139    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.961229    0.010404    9.986185    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985452    2.030485    9.980292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.995661    2.002948   11.970876    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981528    0.018242   11.962189    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.987906   -0.006639   14.021247    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999097    2.004445   14.017290    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016208    1.987710   16.044532    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983034    0.014125   16.028776    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.006920    0.019993   18.134912    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.004482    1.997150   18.024701    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.980315    3.995480   10.018118    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.984512    5.991635    9.883686    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.975809    6.022214   11.962862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996323    3.994923   11.961122    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.005776    4.011317   13.995308    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.998887    6.018216   14.016283    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991867    6.036757   16.054761    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996169    3.995794   16.066783    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.064058    3.989831   18.041321    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.003709    6.025229   18.113864    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:28:37  -118.164123  -2.71
iter:   2 11:29:33  -122.161321  -2.41  -2.40
iter:   3 11:30:31  -117.960011  -2.75  -1.94
iter:   4 11:31:27  -117.768053  -3.58  -2.60
iter:   5 11:32:23  -117.761090c -4.22  -3.10
iter:   6 11:33:20  -117.755132c -4.57  -3.13
iter:   7 11:34:18  -117.751686c -4.83  -3.34
iter:   8 11:35:15  -117.751049c -5.41  -3.50
iter:   9 11:36:12  -117.751304c -5.65  -3.62
iter:  10 11:37:10  -117.751014c -5.83  -3.73
iter:  11 11:38:07  -117.750903c -5.88  -3.74
iter:  12 11:39:05  -117.750737c -6.28  -3.99
iter:  13 11:40:03  -117.750598c -6.34  -4.12c
iter:  14 11:41:00  -117.750638c -6.89  -4.39c
iter:  15 11:41:58  -117.750555c -6.87  -4.22c
iter:  16 11:42:55  -117.750556c -7.24  -4.64c
iter:  17 11:43:53  -117.750555c -7.58c -4.77c

Converged after 17 iterations.

Dipole moment: (-4.199196, -2.689984, -0.005548) |e|*Ang

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

Kinetic:       -201.679879
Potential:      +28.973059
External:        +0.000000
XC:             +58.917681
Entropy (-ST):   -2.204470
Local:           -2.859181
--------------------------
Free energy:   -118.852790
Extrapolated:  -117.750555

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36817    1.36999
  0   304     -0.35074    1.29244
  0   305     -0.32331    1.16263
  0   306     -0.30894    1.09198

  1   303     -0.34028    1.24391
  1   304     -0.31590    1.12637
  1   305     -0.29424    1.01875
  1   306     -0.24586    0.78050


Fermi level: -0.29049

No gap

Forces in eV/Ang:
  0 Pd   -0.00820    0.00037   -0.03438
  1 Pd    0.00740    0.00728   -0.00129
  2 Pd    0.00002   -0.00416    0.01208
  3 Pd   -0.00271   -0.00531    0.01775
  4 Pd    0.01543    0.01124    0.01345
  5 Au   -0.01313   -0.02551    0.01334
  6 Pd   -0.01688   -0.01488   -0.02009
  7 Pd    0.00550   -0.00172   -0.03155
  8 Pd   -0.02480    0.00081    0.01808
  9 Pd    0.00866   -0.00848   -0.01698
 10 Pd    0.00744    0.00167   -0.02248
 11 Pd    0.00488   -0.00975   -0.00608
 12 Pd    0.00801   -0.00850   -0.00976
 13 Pd   -0.00397    0.01052   -0.00157
 14 Pd   -0.00706    0.01620    0.01170
 15 Pd    0.00355   -0.00165    0.01904
 16 Pd   -0.02061    0.00728    0.01004
 17 Au   -0.00645    0.01479    0.04673
 18 Pd   -0.00244    0.01296   -0.02141
 19 Pd   -0.00008    0.01674   -0.00536
 20 Au    0.01750    0.00108    0.03046
 21 Pd    0.00618    0.00466   -0.02997
 22 Pd   -0.00582   -0.00792   -0.00885
 23 Pd    0.00942    0.00175   -0.00290
 24 Au    0.00457    0.01177   -0.02312
 25 Pd    0.00095   -0.00493   -0.00187
 26 Pd   -0.01755   -0.00342   -0.00423
 27 Pd    0.02318   -0.03155    0.02229
 28 Pd   -0.00896    0.00315    0.00699
 29 Au    0.00958    0.00801    0.01676
 30 Pd   -0.00623   -0.01904    0.00075
 31 Pd   -0.00459   -0.00072   -0.02497
 32 Au   -0.00385   -0.00283   -0.02463
 33 Pd   -0.00610   -0.02054   -0.00875
 34 Pd   -0.00802    0.00694    0.00018
 35 Au    0.02490    0.02536    0.02503
 36 Au   -0.01727   -0.02006    0.00997
 37 Pd    0.02452    0.01618    0.03437
 38 Pd   -0.00623    0.00448   -0.02297
 39 Pd    0.01992    0.00575    0.00637
 40 Au   -0.00320    0.00458    0.02044

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.629    15.628   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.683    89.683   1.3% ||
Hamiltonian:                                13.108     0.051   0.0% |
 Atomic:                                     3.763     2.919   0.0% |
  XC Correction:                             0.844     0.844   0.0% |
 Calculate atomic Hamiltonians:              5.922     5.922   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 3.315     3.315   0.0% |
LCAO initialization:                        79.965     0.468   0.0% |
 LCAO eigensolver:                           7.402     0.002   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.404     0.404   0.0% |
  Potential matrix:                          6.827     6.827   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              70.104    70.104   1.0% |
 Set positions (LCAO WFS):                   1.992     0.476   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.027     1.027   0.0% |
  ST tci:                                    0.378     0.378   0.0% |
  mktci:                                     0.107     0.107   0.0% |
PWDescriptor:                                0.570     0.570   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                6598.047   267.525   3.9% |-|
 Davidson:                                5641.125  1234.975  18.1% |------|
  Apply H:                                 444.786   436.727   6.4% |--|
   HMM T:                                    8.059     8.059   0.1% |
  Subspace diag:                           928.883     0.032   0.0% |
   calc_h_matrix:                          633.234   182.282   2.7% ||
    Apply H:                               450.951   442.412   6.5% |--|
     HMM T:                                  8.539     8.539   0.1% |
   diagonalize:                             18.265    18.265   0.3% |
   rotate_psi:                             277.353   277.353   4.1% |-|
  calc. matrices:                         2034.002  1152.895  16.9% |------|
   Apply H:                                881.107   865.031  12.7% |----|
    HMM T:                                  16.076    16.076   0.2% |
  diagonalize:                             451.040   451.040   6.6% |--|
  rotate_psi:                              547.438   547.438   8.0% |--|
 Density:                                  401.009     0.006   0.0% |
  Atomic density matrices:                   1.448     1.448   0.0% |
  Mix:                                     156.182   156.182   2.3% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          243.258   243.252   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              264.847     1.341   0.0% |
  Atomic:                                   53.375    34.785   0.5% |
   XC Correction:                           18.590    18.590   0.3% |
  Calculate atomic Hamiltonians:           136.863   136.863   2.0% ||
  Communicate:                               0.156     0.156   0.0% |
  Poisson:                                   1.109     1.109   0.0% |
  XC 3D grid:                               72.003    72.003   1.1% |
 Orthonormalize:                            23.541     0.002   0.0% |
  calc_s_matrix:                             4.072     4.072   0.1% |
  inverse-cholesky:                          0.349     0.349   0.0% |
  projections:                              12.826    12.826   0.2% |
  rotate_psi_s:                              6.291     6.291   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.292    37.292   0.5% |
-------------------------------------------------------------------
Total:                                              6834.321 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:44:10 2023
