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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 11:14:46 2023
Arch:   x86_64
Pid:    92199
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -8282309.293808

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: 181.95 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     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 Au     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 Pd     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 Pd     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 Pd     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 Pd     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 Pd     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 Pd     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 11:17:01  -153.358067
iter:   2 11:17:50  -144.335530  -1.29  -1.20
iter:   3 11:18:36  -157.131292  -1.41  -1.26
iter:   4 11:19:22  -141.567130  -1.31  -1.22
iter:   5 11:20:08  -131.551405  -0.60  -1.31
iter:   6 11:20:54  -123.696014  -1.66  -1.68
iter:   7 11:21:40  -119.946859  -1.98  -1.80
iter:   8 11:22:28  -118.918591  -2.10  -1.85
iter:   9 11:23:15  -120.078191  -2.35  -1.99
iter:  10 11:24:02  -118.545417  -2.69  -1.99
iter:  11 11:24:49  -118.394731  -3.06  -2.18
iter:  12 11:25:36  -118.205327  -2.87  -2.22
iter:  13 11:26:23  -118.087560c -2.95  -2.30
iter:  14 11:27:10  -118.034952c -3.30  -2.37
iter:  15 11:27:57  -118.072024c -3.57  -2.48
iter:  16 11:28:44  -117.973958c -3.61  -2.48
iter:  17 11:29:30  -117.976318c -3.84  -2.74
iter:  18 11:30:17  -117.973820c -4.29  -2.80
iter:  19 11:31:04  -117.968480c -4.15  -2.91
iter:  20 11:31:51  -117.966181c -4.80  -3.15
iter:  21 11:32:38  -117.967160c -5.30  -3.30
iter:  22 11:33:26  -117.967643c -4.94  -3.31
iter:  23 11:34:13  -117.964498c -5.15  -3.34
iter:  24 11:35:00  -117.964194c -5.79  -3.63
iter:  25 11:35:46  -117.963732c -5.80  -3.74
iter:  26 11:36:32  -117.963567c -6.01  -3.99
iter:  27 11:37:19  -117.963633c -6.91  -4.12c
iter:  28 11:38:07  -117.963619c -6.66  -4.17c
iter:  29 11:38:53  -117.963788c -6.79  -4.22c
iter:  30 11:39:41  -117.963971c -7.15  -4.41c
iter:  31 11:40:28  -117.963864c -7.22  -4.12c
iter:  32 11:41:15  -117.963900c -7.54c -4.53c

Converged after 32 iterations.

Dipole moment: (-5.156423, 0.075711, 0.218319) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -191.156079
Potential:      +13.126413
External:        +0.000000
XC:             +64.529477
Entropy (-ST):   -2.352912
Local:           -3.287255
--------------------------
Free energy:   -119.140356
Extrapolated:  -117.963900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30784    1.41380
  0   309     -0.29440    1.35660
  0   310     -0.25252    1.16214
  0   311     -0.22894    1.04566

  1   308     -0.26640    1.22883
  1   309     -0.23260    1.06388
  1   310     -0.20254    0.91391
  1   311     -0.18322    0.81906


Fermi level: -0.21981

No gap

Forces in eV/Ang:
  0 Au   -0.30490    0.11022   -0.50715
  1 Pd    0.07951    0.20997    0.03976
  2 Pd   -0.25941    0.28732   -0.05721
  3 Au    0.22150    0.21239   -0.09428
  4 Pd   -0.27416    0.13681    0.16873
  5 Au   -0.00589    0.19383    0.19835
  6 Pd   -0.14161   -0.02456    0.17787
  7 Pd   -0.00062    0.01143    0.46954
  8 Pd    0.10412    0.08581   -0.20013
  9 Pd   -0.00192    0.00762    0.09153
 10 Pd   -0.07837   -0.08151    0.20424
 11 Au    0.11660   -0.30317   -0.52504
 12 Pd   -0.28257   -0.27842   -0.07464
 13 Pd    0.00654   -0.16099   -0.23662
 14 Pd   -0.10954   -0.14086   -0.00014
 15 Au   -0.00566   -0.18035    0.19939
 16 Pd    0.12502    0.03524    0.18099
 17 Pd    0.00571   -0.01528    0.25095
 18 Pd    0.11801   -0.08664    0.10808
 19 Pd   -0.00076   -0.01787    0.11252
 20 Pd   -0.00102    0.00228   -1.13938
 21 Pd    0.21381    0.07825    0.07042
 22 Pd   -0.07535    0.07013    0.18152
 23 Pd    0.26187    0.12726   -0.17436
 24 Pd   -0.16446    0.13600   -0.06927
 25 Pd    0.27405    0.13049    0.14460
 26 Pd    0.00535   -0.00910   -0.03604
 27 Pd    0.14032   -0.02474    0.17604
 28 Pd   -0.00237    0.27742    0.05690
 29 Pd   -0.10368    0.08298   -0.19632
 30 Pd    0.00549    0.01973   -0.23017
 31 Pd    0.07673   -0.07841    0.20352
 32 Pd   -0.08607   -0.08124    0.15350
 33 Pd    0.28915   -0.11967   -0.18763
 34 Pd   -0.00648   -0.13133   -0.16417
 35 Pd    0.11575   -0.13977   -0.04203
 36 Au    0.00018    0.00574   -0.00634
 37 Pd   -0.12407    0.03587    0.17949
 38 Pd   -0.00420   -0.30707    0.14776
 39 Pd   -0.11682   -0.08581    0.10534
 40 Au    0.00185    0.00819    0.32036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.957719    0.011022    9.949285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001609    2.026444   10.003976    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.962268    2.034179   11.999726    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.015807    0.021239   11.996020    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960793    0.013681   14.027768    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993068    2.024830   14.030731    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974049    2.002992   16.034130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993595    0.001143   16.063297    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998621    0.008581   18.001778    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993465    2.006210   18.030944    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.980373    4.002745   10.020424    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.005317    5.986026    9.947496    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.959952    5.988501   11.997983    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994311    3.994797   11.981786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977255    3.996809   14.010881    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993091    5.998308   14.030834    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000712    6.019867   16.034442    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994228    4.009367   16.041438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000011    4.002232   18.032599    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993581    6.014556   18.033042    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993555    4.011123   19.913300    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.020485    0.007825   10.007042    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975227    2.012461   10.018152    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.025292    2.018174   11.988012    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.966316    0.013600   11.998521    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026509    0.013049   14.025355    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983297    2.004538   14.007292    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013137    2.002974   16.033947    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982525    0.027742   16.022033    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.988737    0.008298   18.002159    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983311    2.007421   17.998773    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006778    4.003054   10.020352    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974155    6.008218   10.015350    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.028019    6.004376   11.986685    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982114    3.997762   11.989031    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010680    3.996918   14.006692    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982780    6.016917   14.010262    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986697    6.019930   16.034292    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982342    3.980189   16.031118    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.987423    4.002314   18.032324    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982947    6.017162   18.053827    ( 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 11:42:44  -131.992505  -1.35
iter:   2 11:43:38  -219.142784  -0.74  -1.66
iter:   3 11:44:27  -128.140248  -1.41  -1.21
iter:   4 11:45:15  -120.141708  -1.88  -1.84
iter:   5 11:46:03  -118.832664  -2.51  -2.18
iter:   6 11:46:51  -118.821431  -3.16  -2.37
iter:   7 11:47:48  -118.460826  -2.83  -2.33
iter:   8 11:48:45  -118.335295  -3.67  -2.46
iter:   9 11:49:34  -118.260965c -3.70  -2.66
iter:  10 11:50:22  -118.247187c -3.68  -2.80
iter:  11 11:51:11  -118.244298c -4.42  -2.97
iter:  12 11:51:59  -118.241353c -4.69  -3.02
iter:  13 11:52:47  -118.238929c -5.01  -3.06
iter:  14 11:53:36  -118.237096c -4.49  -3.16
iter:  15 11:54:24  -118.238111c -4.94  -3.37
iter:  16 11:55:12  -118.237430c -5.33  -3.44
iter:  17 11:56:00  -118.236060c -5.30  -3.57
iter:  18 11:56:48  -118.236473c -5.34  -3.77
iter:  19 11:57:36  -118.236448c -5.89  -3.73
iter:  20 11:58:24  -118.235807c -5.80  -3.61
iter:  21 11:59:12  -118.235764c -6.42  -4.06c
iter:  22 12:00:01  -118.235697c -6.35  -4.16c
iter:  23 12:00:39  -118.235687c -6.73  -4.31c
iter:  24 12:01:18  -118.235699c -7.04  -4.38c
iter:  25 12:01:56  -118.235916c -6.90  -4.38c
iter:  26 12:02:49  -118.235745c -7.14  -4.20c
iter:  27 12:03:28  -118.235799c -7.30  -4.51c
iter:  28 12:04:05  -118.235798c -7.52c -4.78c

Converged after 28 iterations.

Dipole moment: (-4.533636, -5.702635, 0.217831) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -195.068710
Potential:      +16.508923
External:        +0.000000
XC:             +64.788576
Entropy (-ST):   -2.365267
Local:           -3.281954
--------------------------
Free energy:   -119.418431
Extrapolated:  -118.235798

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.30876    1.39841
  0   309     -0.29185    1.32501
  0   310     -0.26072    1.17960
  0   311     -0.23606    1.05823

  1   308     -0.26838    1.21638
  1   309     -0.24561    1.10564
  1   310     -0.20640    0.91020
  1   311     -0.18963    0.82787


Fermi level: -0.22441

No gap

Forces in eV/Ang:
  0 Au   -0.02837   -0.00080   -0.16122
  1 Pd    0.00411    0.05702   -0.01714
  2 Pd    0.00071   -0.07402   -0.01448
  3 Au   -0.10118   -0.08700   -0.04199
  4 Pd    0.04870    0.03479   -0.02976
  5 Au    0.00525   -0.04421    0.08811
  6 Pd    0.03481    0.03028    0.05132
  7 Pd    0.00395    0.05011    0.07365
  8 Pd    0.00327    0.03461   -0.02429
  9 Pd   -0.00001   -0.12650    0.01659
 10 Pd   -0.05725   -0.03535    0.00554
 11 Au   -0.00641   -0.01184   -0.19905
 12 Pd    0.09012    0.08304   -0.08282
 13 Pd    0.02534    0.02817   -0.02026
 14 Pd   -0.05887   -0.01687    0.08198
 15 Au    0.00438    0.05561   -0.10967
 16 Pd   -0.07886   -0.02682    0.09177
 17 Pd    0.00620   -0.04430    0.12595
 18 Pd   -0.11387   -0.02891   -0.00043
 19 Pd    0.00024    0.11532    0.06331
 20 Pd   -0.00067    0.00198   -0.57711
 21 Pd    0.08092    0.01580   -0.02680
 22 Pd   -0.03333    0.04673   -0.05306
 23 Pd    0.02163    0.04086    0.03979
 24 Pd    0.04890    0.02307   -0.02182
 25 Pd   -0.03191    0.03275    0.07162
 26 Pd   -0.00737    0.04088   -0.01037
 27 Pd   -0.03466    0.02882    0.04562
 28 Pd   -0.00471   -0.05492    0.08691
 29 Pd   -0.00310    0.03343   -0.02147
 30 Pd    0.00236    0.01117    0.02681
 31 Pd    0.06786   -0.05144    0.00355
 32 Pd   -0.02430   -0.04246    0.00071
 33 Pd   -0.06378   -0.01688   -0.00515
 34 Pd   -0.03190   -0.01267    0.03296
 35 Pd    0.06047   -0.02210    0.01487
 36 Au   -0.00827   -0.06128    0.16022
 37 Pd    0.07811   -0.02492    0.08723
 38 Pd   -0.00643    0.05100    0.12040
 39 Pd    0.11522   -0.02884   -0.00158
 40 Au    0.00074   -0.00281    0.12465

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.948443    0.013014    9.919805    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003622    2.037451   10.002618    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.957437    2.030506   11.996857    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007539    0.014547   11.989058    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961596    0.020561   14.027300    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993603    2.023058   14.045348    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975652    2.006258   16.043826    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994070    0.007535   16.081274    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000999    0.014473   17.994990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993428    1.990768   18.034724    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971833    3.996844   10.024980    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006738    5.978820    9.913015    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.965699    5.993453   11.986363    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997557    3.995216   11.974803    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967925    3.992060   14.020980    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993523    6.001741   14.021102    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993366    6.017232   16.049181    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995101    4.003619   16.061714    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988218    3.997027   18.034595    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993596    6.028426   18.042977    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993453    4.011410   19.820589    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.034509    0.011256   10.005075    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969691    2.019548   10.015056    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.032922    2.025621   11.989608    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969222    0.019020   11.994519    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027774    0.019558   14.036922    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982491    2.009403   14.005330    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.011527    2.006056   16.042907    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981900    0.026235   16.033821    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986389    0.013990   17.995792    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983706    2.009172   17.997713    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.016594    3.995230   10.024648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969529    6.001446   10.018349    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.025643    6.000027   11.982493    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.978061    3.993711   11.989979    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.020326    3.991545   14.007727    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.981764    6.009475   14.029883    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993970    6.017539   16.048443    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981470    3.980650   16.048755    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999404    3.997134   18.034127    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983074    6.016971   18.075260    ( 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 12:05:01  -126.067850  -1.90
iter:   2 12:05:39  -188.664954  -1.02  -1.79
iter:   3 12:06:17  -125.196187  -1.67  -1.31
iter:   4 12:06:55  -119.008591  -2.14  -1.95
iter:   5 12:07:32  -118.472499  -2.90  -2.42
iter:   6 12:08:13  -118.340536  -3.32  -2.64
iter:   7 12:09:12  -118.326910c -3.90  -2.86
iter:   8 12:10:10  -118.342897c -4.06  -2.98
iter:   9 12:11:10  -118.308687c -4.30  -2.83
iter:  10 12:12:09  -118.305985c -4.62  -3.26
iter:  11 12:13:08  -118.307831c -5.15  -3.39
iter:  12 12:14:07  -118.305108c -5.41  -3.34
iter:  13 12:15:07  -118.306060c -5.06  -3.50
iter:  14 12:16:06  -118.306256c -5.49  -3.44
iter:  15 12:17:05  -118.305148c -5.32  -3.57
iter:  16 12:18:06  -118.304744c -5.83  -3.60
iter:  17 12:19:03  -118.304366c -5.96  -3.73
iter:  18 12:20:01  -118.304379c -6.05  -3.98
iter:  19 12:21:01  -118.304221c -6.72  -4.20c
iter:  20 12:21:56  -118.304233c -6.83  -4.24c
iter:  21 12:22:52  -118.304285c -7.04  -4.44c
iter:  22 12:23:47  -118.304219c -7.03  -4.44c
iter:  23 12:24:43  -118.304269c -7.39  -4.53c
iter:  24 12:25:42  -118.304284c -7.56c -4.78c

Converged after 24 iterations.

Dipole moment: (-4.169712, -7.267333, 0.208569) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -195.947704
Potential:      +17.149049
External:        +0.000000
XC:             +64.949317
Entropy (-ST):   -2.360441
Local:           -3.274725
--------------------------
Free energy:   -119.484504
Extrapolated:  -118.304284

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.31413    1.39333
  0   309     -0.29686    1.31797
  0   310     -0.26980    1.19165
  0   311     -0.24433    1.06661

  1   308     -0.27509    1.21702
  1   309     -0.25671    1.12789
  1   310     -0.21216    0.90614
  1   311     -0.19580    0.82588


Fermi level: -0.23099

No gap

Forces in eV/Ang:
  0 Au    0.01092   -0.00115   -0.07889
  1 Pd   -0.00234   -0.01395    0.01025
  2 Pd    0.06806   -0.06409   -0.00486
  3 Au   -0.02208   -0.00868   -0.09193
  4 Pd    0.01137   -0.02469    0.01305
  5 Au    0.00025   -0.00956   -0.03618
  6 Pd   -0.00362    0.00633   -0.01254
  7 Pd   -0.00798   -0.05224   -0.06731
  8 Pd   -0.04796    0.00701    0.04424
  9 Pd    0.00076   -0.15601   -0.03287
 10 Pd   -0.03389   -0.01015   -0.00721
 11 Au    0.00300    0.01474   -0.09231
 12 Pd    0.02751    0.05269   -0.02899
 13 Pd   -0.01998    0.02391    0.03775
 14 Pd    0.03244    0.02560    0.02998
 15 Au   -0.00210   -0.01079    0.05527
 16 Pd    0.01287   -0.00541    0.01381
 17 Pd    0.00850    0.06182    0.02980
 18 Pd   -0.17488   -0.00702   -0.06637
 19 Pd    0.00037    0.17157   -0.07059
 20 Pd    0.00042   -0.01034   -0.11586
 21 Pd    0.00240    0.00453    0.01066
 22 Pd    0.00215    0.01453   -0.07546
 23 Pd   -0.09349   -0.07145    0.06327
 24 Pd    0.03783   -0.05914    0.03167
 25 Pd   -0.02843   -0.01851    0.00247
 26 Pd    0.00925   -0.01229    0.06079
 27 Pd    0.00328    0.02576   -0.00476
 28 Pd    0.01631   -0.03513    0.02549
 29 Pd    0.04775    0.00693    0.05134
 30 Pd    0.00046   -0.02539    0.07369
 31 Pd    0.02292   -0.00706   -0.04634
 32 Pd   -0.00220   -0.02376   -0.00172
 33 Pd   -0.04707    0.04572    0.02605
 34 Pd    0.04238    0.06950    0.07327
 35 Pd   -0.03838    0.02325    0.06037
 36 Au    0.01912    0.03293   -0.00630
 37 Pd   -0.01497   -0.02380    0.02123
 38 Pd   -0.00814    0.04020    0.06272
 39 Pd    0.17488   -0.00795   -0.06678
 40 Au    0.00027    0.03176    0.11437

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.944411    0.014376    9.896091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004604    2.040936   10.003780    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.962505    2.023344   11.994847    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.003699    0.012864   11.974320    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961195    0.020749   14.030108    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993766    2.022748   14.047109    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974630    2.007956   16.046810    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993207    0.003086   16.082274    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996482    0.017978   17.996834    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993498    1.965848   18.032494    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.964086    3.992969   10.027144    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.008490    5.975974    9.885798    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.968924    5.999655   11.978250    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996137    3.997158   11.975475    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.968123    3.992662   14.028139    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993355    6.000113   14.026456    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993537    6.015943   16.057214    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996515    4.009471   16.074155    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962954    3.993742   18.027638    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993642    6.054727   18.038143    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993465    4.010206   19.766361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.041106    0.013572   10.006325    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967553    2.024286   10.005822    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.025562    2.019969   11.996850    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.973733    0.014333   11.996692    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026685    0.020362   14.042180    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983443    2.009378   14.012144    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012494    2.010165   16.046623    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983751    0.023401   16.041407    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.990893    0.017396   17.998708    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983938    2.006670   18.004972    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.023353    3.991136   10.021737    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.967053    5.995552   10.020306    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.021092    6.003487   11.982976    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982066    4.000208   11.998357    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.019523    3.991649   14.015433    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.983864    6.011249   14.035527    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993514    6.013994   16.057214    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980112    3.983554   16.063718    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024740    3.993744   18.027032    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983165    6.021015   18.099390    ( 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 12:27:08  -122.017722  -2.21
iter:   2 12:28:01  -163.059125  -1.32  -1.94
iter:   3 12:28:53  -122.515735  -1.96  -1.43
iter:   4 12:29:38  -118.486412  -2.37  -2.00
iter:   5 12:30:22  -118.371009  -3.28  -2.71
iter:   6 12:31:07  -118.364668c -3.99  -2.95
iter:   7 12:31:51  -118.351628c -4.30  -2.94
iter:   8 12:32:34  -118.353077c -4.48  -3.12
iter:   9 12:33:17  -118.341936c -4.66  -3.05
iter:  10 12:34:02  -118.339773c -4.82  -3.33
iter:  11 12:34:46  -118.339177c -5.32  -3.53
iter:  12 12:35:30  -118.339799c -5.71  -3.57
iter:  13 12:36:17  -118.338621c -5.17  -3.57
iter:  14 12:37:03  -118.338876c -5.89  -3.80
iter:  15 12:37:48  -118.338534c -6.11  -3.96
iter:  16 12:38:33  -118.337972c -5.92  -3.73
iter:  17 12:39:18  -118.337976c -6.32  -4.09c
iter:  18 12:40:03  -118.337946c -6.96  -4.43c
iter:  19 12:40:49  -118.338064c -7.07  -4.30c
iter:  20 12:41:35  -118.338087c -7.33  -4.61c
iter:  21 12:42:21  -118.338192c -7.42c -4.64c

Converged after 21 iterations.

Dipole moment: (-3.819522, -7.164230, 0.198006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -197.623331
Potential:      +18.496925
External:        +0.000000
XC:             +65.236087
Entropy (-ST):   -2.350817
Local:           -3.272464
--------------------------
Free energy:   -119.513600
Extrapolated:  -118.338192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32209    1.38835
  0   309     -0.30514    1.31411
  0   310     -0.27841    1.18913
  0   311     -0.25278    1.06321

  1   308     -0.28592    1.22507
  1   309     -0.26790    1.13801
  1   310     -0.22119    0.90564
  1   311     -0.20389    0.82079


Fermi level: -0.24012

No gap

Forces in eV/Ang:
  0 Au    0.00536   -0.00576   -0.03054
  1 Pd   -0.00234   -0.01109   -0.01493
  2 Pd    0.01114   -0.03321    0.00132
  3 Au   -0.02241   -0.04902   -0.02930
  4 Pd    0.03254   -0.03104    0.00614
  5 Au   -0.01497   -0.00933   -0.01804
  6 Pd    0.00956   -0.01134   -0.02864
  7 Pd    0.00097   -0.01176   -0.11405
  8 Pd   -0.05903   -0.00220    0.06273
  9 Pd   -0.00047   -0.05778   -0.05205
 10 Pd   -0.00088    0.00559   -0.01283
 11 Au    0.00414   -0.00066   -0.01542
 12 Pd    0.04717    0.03551   -0.00581
 13 Pd   -0.01248    0.04880    0.01218
 14 Pd    0.03105    0.02440    0.00646
 15 Au   -0.01085    0.01522    0.01180
 16 Pd   -0.02088    0.00998   -0.00130
 17 Pd   -0.00704    0.00827    0.04630
 18 Pd   -0.06500   -0.00011   -0.03381
 19 Pd   -0.00102    0.07693   -0.04151
 20 Pd    0.00088   -0.00190    0.01752
 21 Pd   -0.00629   -0.00302   -0.00233
 22 Pd    0.00449   -0.00525    0.00149
 23 Pd   -0.00720   -0.02419    0.03236
 24 Pd    0.02659   -0.00916    0.00392
 25 Pd   -0.03023   -0.03660   -0.01272
 26 Pd    0.00755   -0.00519    0.02784
 27 Pd   -0.00493   -0.02119   -0.02210
 28 Pd   -0.00331   -0.03370    0.01068
 29 Pd    0.06124   -0.00137    0.05598
 30 Pd    0.00011   -0.06028    0.07966
 31 Pd   -0.00612    0.00661   -0.00527
 32 Pd    0.00236   -0.00092   -0.01529
 33 Pd   -0.04960    0.02046    0.02344
 34 Pd    0.00441   -0.00602    0.06193
 35 Pd   -0.01967    0.03156    0.03173
 36 Au    0.00367    0.01854   -0.01339
 37 Pd    0.02771    0.01779   -0.00143
 38 Pd    0.00750    0.04738   -0.04951
 39 Pd    0.06372   -0.00077   -0.02139
 40 Au    0.00042    0.06469    0.07314

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.942048    0.014531    9.880515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005029    2.042129   10.001987    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964065    2.017360   11.993998    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999501    0.005563   11.965056    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.964779    0.017516   14.032357    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991696    2.021896   14.047125    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975330    2.007012   16.045108    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993150    0.000815   16.069673    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987402    0.019502   18.004933    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993440    1.949297   18.025127    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960732    3.991843   10.027103    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.010139    5.973276    9.870888    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976032    6.005855   11.973815    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994285    4.004108   11.975858    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.971338    3.995345   14.031978    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991774    6.001480   14.029469    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990384    6.016904   16.061300    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996000    4.011676   16.087052    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.946032    3.992007   18.021475    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993507    6.074216   18.032219    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993581    4.009637   19.740969    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.044141    0.014395   10.006419    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966805    2.025765   10.003888    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.024204    2.016124   12.002968    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978433    0.012749   11.997218    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.023213    0.016444   14.043434    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.984731    2.009046   14.017689    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012435    2.008458   16.045985    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983721    0.018706   16.046341    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000291    0.018983   18.006190    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.984075    1.997588   18.017407    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.025546    3.989928   10.021351    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965952    5.992857   10.019518    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013611    6.006513   11.985363    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983400    4.000263   12.009000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017823    3.995166   14.022037    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.984874    6.013721   14.036970    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997563    6.015477   16.061426    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980714    3.990019   16.062958    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041521    3.991892   18.022581    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983269    6.031404   18.119724    ( 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 12:43:28  -118.721480  -2.57
iter:   2 12:44:12  -125.252597  -2.35  -2.42
iter:   3 12:44:56  -118.405768  -2.76  -1.83
iter:   4 12:45:41  -118.405043  -3.52  -2.88
iter:   5 12:46:25  -118.361030c -4.39  -2.82
iter:   6 12:47:10  -118.358245c -4.69  -3.19
iter:   7 12:47:55  -118.354937c -4.82  -3.26
iter:   8 12:48:39  -118.354506c -5.08  -3.50
iter:   9 12:49:23  -118.354144c -5.44  -3.65
iter:  10 12:50:07  -118.355040c -5.53  -3.76
iter:  11 12:50:51  -118.353871c -5.79  -3.71
iter:  12 12:51:37  -118.353600c -6.10  -3.74
iter:  13 12:52:23  -118.353669c -6.34  -3.97
iter:  14 12:53:10  -118.353518c -6.58  -4.15c
iter:  15 12:53:56  -118.353567c -6.42  -4.28c
iter:  16 12:54:42  -118.353489c -6.97  -4.35c
iter:  17 12:55:26  -118.353546c -7.46c -4.42c

Converged after 17 iterations.

Dipole moment: (-3.545310, -6.295199, 0.192790) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -199.044704
Potential:      +19.640319
External:        +0.000000
XC:             +65.475248
Entropy (-ST):   -2.342638
Local:           -3.253088
--------------------------
Free energy:   -119.524865
Extrapolated:  -118.353546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32715    1.38761
  0   309     -0.31070    1.31556
  0   310     -0.28237    1.18299
  0   311     -0.25696    1.05795

  1   308     -0.29379    1.23756
  1   309     -0.27401    1.14229
  1   310     -0.22658    0.90641
  1   311     -0.20854    0.81800


Fermi level: -0.24535

No gap

Forces in eV/Ang:
  0 Au    0.00307   -0.00552   -0.00258
  1 Pd    0.00106   -0.00593    0.00434
  2 Pd    0.00381    0.00223    0.00699
  3 Au   -0.00427    0.00294   -0.00557
  4 Pd   -0.00089   -0.01139   -0.00587
  5 Au    0.00229    0.01777   -0.03472
  6 Pd   -0.02264   -0.02329   -0.00533
  7 Pd    0.00137    0.00462   -0.02088
  8 Pd   -0.00835   -0.00012    0.01509
  9 Pd   -0.00104    0.01165   -0.02939
 10 Pd    0.00399    0.00853    0.00421
 11 Au    0.00349   -0.00420    0.00729
 12 Pd   -0.00800   -0.00603    0.00018
 13 Pd   -0.00185   -0.00176    0.00262
 14 Pd    0.02172    0.01271   -0.01354
 15 Au   -0.00421   -0.01456    0.02000
 16 Pd   -0.02256    0.01946    0.00459
 17 Pd   -0.00019   -0.00152    0.01282
 18 Pd    0.01030    0.00422    0.00129
 19 Pd    0.00050   -0.00071   -0.01104
 20 Pd   -0.00277    0.00427    0.02893
 21 Pd   -0.00859   -0.00453    0.00016
 22 Pd    0.00327   -0.00460    0.03233
 23 Pd   -0.00284    0.00120    0.01113
 24 Pd    0.00370   -0.00152    0.00074
 25 Pd   -0.00021   -0.01124   -0.03009
 26 Pd    0.00465   -0.02168    0.00724
 27 Pd    0.01880   -0.02604   -0.01421
 28 Pd   -0.00105    0.00247   -0.01894
 29 Pd    0.00917   -0.00107    0.01406
 30 Pd    0.00184   -0.02506    0.00442
 31 Pd   -0.00722    0.00632    0.02687
 32 Pd    0.00012   -0.00022    0.01348
 33 Pd    0.00918   -0.00544    0.00274
 34 Pd   -0.00311   -0.00385    0.00944
 35 Pd   -0.02700    0.00983    0.00633
 36 Au    0.00664    0.01758   -0.04127
 37 Pd    0.02063    0.02267    0.00210
 38 Pd    0.00580   -0.00306   -0.03556
 39 Pd   -0.00770    0.00500    0.00000
 40 Au    0.00104    0.02920    0.02825

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.712    16.712   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.778    74.778   1.2% |
Hamiltonian:                                10.616     0.077   0.0% |
 Atomic:                                     1.687     0.847   0.0% |
  XC Correction:                             0.840     0.840   0.0% |
 Calculate atomic Hamiltonians:              5.845     5.845   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 2.963     2.963   0.0% |
LCAO initialization:                        75.853     0.384   0.0% |
 LCAO eigensolver:                           6.178     0.002   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.038     0.038   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.397     0.397   0.0% |
  Potential matrix:                          5.647     5.647   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              67.934    67.934   1.1% |
 Set positions (LCAO WFS):                   1.358     0.312   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.731     0.731   0.0% |
  ST tci:                                    0.244     0.244   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.724     0.724   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                5839.612   310.817   5.1% |-|
 Davidson:                                4809.016   966.527  16.0% |-----|
  Apply H:                                 479.642   467.080   7.7% |--|
   HMM T:                                   12.562    12.562   0.2% |
  Subspace diag:                           827.378     0.034   0.0% |
   calc_h_matrix:                          606.080   129.506   2.1% ||
    Apply H:                               476.574   463.678   7.7% |--|
     HMM T:                                 12.896    12.896   0.2% |
   diagonalize:                             15.351    15.351   0.3% |
   rotate_psi:                             205.913   205.913   3.4% ||
  calc. matrices:                         1738.013   794.385  13.1% |----|
   Apply H:                                943.628   918.621  15.2% |-----|
    HMM T:                                  25.007    25.007   0.4% |
  diagonalize:                             401.175   401.175   6.6% |--|
  rotate_psi:                              396.280   396.280   6.5% |--|
 Density:                                  446.780     0.007   0.0% |
  Atomic density matrices:                   2.115     2.115   0.0% |
  Mix:                                     180.341   180.341   3.0% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          264.216   264.210   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              255.626     1.424   0.0% |
  Atomic:                                   41.812    22.220   0.4% |
   XC Correction:                           19.592    19.592   0.3% |
  Calculate atomic Hamiltonians:           144.836   144.836   2.4% ||
  Communicate:                               0.173     0.173   0.0% |
  Poisson:                                   1.033     1.033   0.0% |
  XC 3D grid:                               66.346    66.346   1.1% |
 Orthonormalize:                            17.374     0.002   0.0% |
  calc_s_matrix:                             2.475     2.475   0.0% |
  inverse-cholesky:                          0.487     0.487   0.0% |
  projections:                              10.117    10.117   0.2% |
  rotate_psi_s:                              4.293     4.293   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.235    34.235   0.6% |
-------------------------------------------------------------------
Total:                                              6052.563 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:55:39 2023
