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

User:   lacmarco@node427.cluster
Date:   Mon Mar 27 10:07:04 2023
Arch:   x86_64
Pid:    3343
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.84 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Au Au     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | 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    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:09:33  -152.667114
iter:   2 10:10:28  -145.572904  -1.25  -1.20
iter:   3 10:11:23  -154.609824  -1.48  -1.26
iter:   4 10:12:19  -137.681531  -1.52  -1.22
iter:   5 10:13:16  -127.018907  -0.67  -1.31
iter:   6 10:14:13  -123.319360  -1.52  -1.64
iter:   7 10:15:09  -120.546574  -2.19  -1.78
iter:   8 10:16:06  -119.769086  -1.83  -1.84
iter:   9 10:17:03  -118.736737  -2.47  -1.95
iter:  10 10:18:00  -118.382239  -2.56  -2.01
iter:  11 10:18:57  -118.126288  -2.81  -2.11
iter:  12 10:19:53  -117.806415  -3.28  -2.23
iter:  13 10:20:50  -117.608427  -2.86  -2.35
iter:  14 10:21:47  -117.595613c -3.39  -2.62
iter:  15 10:22:44  -117.552450c -3.73  -2.71
iter:  16 10:23:41  -117.541516c -4.36  -2.84
iter:  17 10:24:38  -117.538461c -4.18  -2.91
iter:  18 10:25:34  -117.532770c -4.41  -3.03
iter:  19 10:26:31  -117.532731c -4.73  -3.25
iter:  20 10:27:27  -117.532633c -5.05  -3.38
iter:  21 10:28:25  -117.531754c -5.64  -3.49
iter:  22 10:29:21  -117.532302c -6.04  -3.57
iter:  23 10:30:18  -117.531338c -5.79  -3.57
iter:  24 10:31:15  -117.531333c -5.75  -3.71
iter:  25 10:32:11  -117.531260c -6.51  -3.86
iter:  26 10:33:08  -117.531072c -6.13  -3.92
iter:  27 10:34:05  -117.531281c -6.48  -4.00
iter:  28 10:35:02  -117.531086c -6.71  -4.13c
iter:  29 10:35:59  -117.531294c -6.91  -4.22c
iter:  30 10:36:55  -117.531260c -7.15  -4.32c
iter:  31 10:37:52  -117.531274c -7.66c -4.42c

Converged after 31 iterations.

Dipole moment: (-3.133433, 0.033793, 0.037253) |e|*Ang

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

Kinetic:       -187.275339
Potential:      +17.028586
External:        +0.000000
XC:             +56.666240
Entropy (-ST):   -2.195234
Local:           -2.853145
--------------------------
Free energy:   -118.628891
Extrapolated:  -117.531274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36730    1.50749
  0   304     -0.34184    1.40704
  0   305     -0.30572    1.24626
  0   306     -0.26521    1.04888

  1   303     -0.30371    1.23683
  1   304     -0.28689    1.15600
  1   305     -0.26983    1.07189
  1   306     -0.24069    0.92645


Fermi level: -0.25543

No gap

Forces in eV/Ang:
  0 Au   -0.18553    0.01535   -0.47888
  1 Pd   -0.04409    0.20715   -0.08519
  2 Pd   -0.12327    0.29041    0.06501
  3 Au    0.04633   -0.17085    0.03496
  4 Pd   -0.27151    0.13953   -0.17140
  5 Pd   -0.13350    0.26565    0.12192
  6 Pd   -0.13415    0.07945   -0.22887
  7 Au   -0.00105    0.16383    0.06598
  8 Pd   -0.17115   -0.07286    0.09428
  9 Au   -0.00513   -0.10227    0.57469
 10 Pd    0.01170   -0.01699    0.25055
 11 Pd    0.08582   -0.22241    0.05758
 12 Pd   -0.11471   -0.27560    0.01424
 13 Pd   -0.11226    0.13466   -0.11974
 14 Pd    0.01966   -0.14929   -0.15969
 15 Pd   -0.00171   -0.23122   -0.25277
 16 Au   -0.19442   -0.15546    0.08251
 17 Pd    0.00881   -0.09224   -0.14624
 18 Pd   -0.12428    0.09893    0.15910
 19 Pd    0.00076   -0.02060    0.34933
 20 Au    0.00126    0.11229   -0.47369
 21 Pd    0.13953   -0.12540   -0.02929
 22 Pd    0.03438    0.08314    0.03470
 23 Au    0.17430    0.17891   -0.10987
 24 Pd   -0.03919   -0.12614    0.02923
 25 Pd    0.25451    0.00154   -0.03620
 26 Pd    0.14346   -0.00506    0.10903
 27 Pd    0.13814    0.08053   -0.20419
 28 Pd   -0.00388    0.08311   -0.05536
 29 Pd    0.17644   -0.06906    0.09383
 30 Au    0.00440   -0.03981    0.28089
 31 Pd   -0.00390    0.12765    0.11184
 32 Pd   -0.09642   -0.08302    0.17597
 33 Pd    0.12304   -0.12197   -0.10673
 34 Pd    0.10625    0.11806   -0.03428
 35 Pd   -0.02005   -0.00318   -0.05560
 36 Pd    0.00139    0.01079   -0.29476
 37 Au    0.19728   -0.15612    0.09001
 38 Pd   -0.00353   -0.07881    0.03070
 39 Pd    0.12598    0.09645    0.15182
 40 Pd    0.00106    0.03584    0.02117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.969656    0.001535    9.952112    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.989248    2.026162    9.991481    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975882    2.034489   12.011949    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998289   -0.017085   12.008943    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961058    0.013953   13.993755    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980306    2.032012   14.023087    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974794    2.013393   15.993455    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993551    0.016383   16.022940    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971094   -0.007286   18.031218    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993143    1.995221   18.079258    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989379    4.009196   10.025055    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002239    5.994101   10.005758    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976738    5.988782   12.006871    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982431    4.024361   11.993474    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990175    3.995966   13.994926    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993486    5.993220   13.985618    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.968768    6.000796   16.024593    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994538    4.001671   16.001718    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975781    4.020788   18.037700    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993733    6.014282   18.056722    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993782    4.022124   19.979868    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013057   -0.012540    9.997071    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986200    2.013762   10.003470    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.016534    2.023338   11.994461    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978843   -0.012614   12.008371    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.024555    0.000154   14.007274    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997107    2.004942   14.021797    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012918    2.013500   15.995924    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982374    0.008311   16.010806    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016748   -0.006906   18.031172    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.983202    2.001467   18.049878    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998714    4.023660   10.011184    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973120    6.008040   10.017597    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011408    6.004145   11.994775    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993386    4.022701   12.002020    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997099    4.010577   14.005334    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982901    6.017421   13.981418    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.018832    6.000730   16.025344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982409    4.003013   16.019412    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.011702    4.020540   18.036972    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982868    6.019927   18.023907    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:39:16  -122.476678  -1.64
iter:   2 10:40:12  -148.259445  -1.38  -1.90
iter:   3 10:41:08  -120.028689  -1.94  -1.50
iter:   4 10:42:05  -118.047788  -2.39  -2.08
iter:   5 10:43:01  -117.841340  -3.28  -2.40
iter:   6 10:43:56  -117.907008c -3.24  -2.57
iter:   7 10:44:52  -117.721074c -3.84  -2.47
iter:   8 10:45:48  -117.700138c -3.60  -2.82
iter:   9 10:46:44  -117.698867c -4.22  -2.96
iter:  10 10:47:40  -117.690565c -4.64  -3.02
iter:  11 10:48:36  -117.690638c -4.96  -3.19
iter:  12 10:49:33  -117.689782c -4.86  -3.25
iter:  13 10:50:29  -117.689033c -5.03  -3.41
iter:  14 10:51:25  -117.687976c -5.54  -3.35
iter:  15 10:52:21  -117.687515c -5.38  -3.59
iter:  16 10:53:17  -117.687818c -5.51  -3.78
iter:  17 10:54:14  -117.687378c -6.02  -3.87
iter:  18 10:55:10  -117.687447c -6.32  -3.97
iter:  19 10:56:06  -117.687683c -6.46  -4.02c
iter:  20 10:57:03  -117.687283c -6.36  -4.01c
iter:  21 10:58:00  -117.687406c -6.89  -4.14c
iter:  22 10:58:57  -117.687296c -6.84  -4.30c
iter:  23 10:59:55  -117.687365c -7.04  -4.36c
iter:  24 11:00:53  -117.687311c -7.12  -4.61c
iter:  25 11:01:50  -117.687333c -7.61c -4.64c

Converged after 25 iterations.

Dipole moment: (-1.758253, 0.750796, 0.036393) |e|*Ang

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

Kinetic:       -195.446707
Potential:      +24.290086
External:        +0.000000
XC:             +57.429663
Entropy (-ST):   -2.197333
Local:           -2.861708
--------------------------
Free energy:   -118.786000
Extrapolated:  -117.687333

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36766    1.50817
  0   304     -0.34593    1.42321
  0   305     -0.30122    1.22419
  0   306     -0.26193    1.03158

  1   303     -0.30196    1.22767
  1   304     -0.28850    1.16297
  1   305     -0.27127    1.07816
  1   306     -0.24220    0.93305


Fermi level: -0.25561

No gap

Forces in eV/Ang:
  0 Au   -0.03493    0.00709   -0.14656
  1 Pd   -0.04110    0.04329    0.03773
  2 Pd    0.00700   -0.06652   -0.07785
  3 Au   -0.06623    0.06865   -0.06662
  4 Pd    0.00328   -0.03156   -0.07693
  5 Pd    0.02604   -0.00438   -0.09601
  6 Pd   -0.00192    0.03917    0.10909
  7 Au   -0.01074   -0.04532    0.02824
  8 Pd   -0.08540   -0.02855    0.00401
  9 Au   -0.00528   -0.17391    0.16019
 10 Pd   -0.01268   -0.01068    0.05995
 11 Pd   -0.00229   -0.06296    0.02236
 12 Pd   -0.00605    0.06127   -0.08095
 13 Pd    0.03485   -0.02647   -0.05017
 14 Pd   -0.04555    0.02930    0.00328
 15 Pd   -0.01205    0.00942    0.04322
 16 Au    0.06122    0.00216   -0.06908
 17 Pd   -0.00615   -0.02341    0.11294
 18 Pd   -0.11773   -0.00587    0.03756
 19 Pd    0.00057    0.13045    0.00430
 20 Au    0.00137    0.10570   -0.09595
 21 Pd    0.05673   -0.03908    0.02264
 22 Pd    0.03894    0.04517    0.00400
 23 Au   -0.02741    0.00491   -0.00590
 24 Pd    0.04898    0.01417   -0.10535
 25 Pd   -0.00462   -0.00016   -0.01227
 26 Pd   -0.01468    0.05290   -0.05281
 27 Pd    0.00711    0.03690    0.04775
 28 Pd    0.00895    0.02131    0.01374
 29 Pd    0.08786   -0.02722    0.00561
 30 Au    0.00772   -0.01264    0.17123
 31 Pd    0.01116    0.05862    0.01046
 32 Pd   -0.01692   -0.04127    0.04543
 33 Pd    0.01692   -0.04266   -0.01321
 34 Pd   -0.02161   -0.00667    0.02107
 35 Pd    0.04181    0.00615   -0.07026
 36 Pd    0.01201   -0.05112   -0.04783
 37 Au   -0.06037    0.00740   -0.00944
 38 Pd    0.00845   -0.06861    0.02875
 39 Pd    0.11903   -0.00716    0.03534
 40 Pd    0.00241    0.03052    0.07906

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.963026    0.002550    9.928736    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984032    2.034041    9.994404    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.974830    2.031416   12.004272    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.991626   -0.012001   12.002068    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.957392    0.012521   13.982673    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981215    2.035469   14.014239    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972590    2.018919   16.002167    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992343    0.013783   16.027053    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959074   -0.011537   18.033062    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992481    1.974399   18.105568    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988145    4.007758   10.035428    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003259    5.983812   10.009095    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974365    5.991493   11.998097    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984633    4.023421   11.986128    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985411    3.997002   13.992919    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992123    5.990834   13.986664    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972677    5.998729   16.018150    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993985    3.997704   16.012083    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960869    4.021605   18.044230    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993807    6.028456   18.062384    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993953    4.035522   19.962187    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.021425   -0.018739    9.999149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.991032    2.020009   10.004428    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.016079    2.026539   11.992175    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983697   -0.012913   11.997111    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.027820    0.000160   14.005375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.997607    2.010738   14.017554    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015757    2.018792   15.998193    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983310    0.011910   16.011510    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.029119   -0.010952   18.033187    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984125    1.999473   18.073053    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999895    4.032061   10.014005    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969811    6.002227   10.025251    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015113    5.997599   11.991725    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.992564    4.023713   12.003850    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.001443    4.011212   13.996711    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984255    6.011908   13.971735    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.015059    5.999234   16.025632    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983294    3.994228   16.023060    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026784    4.021176   18.043147    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983151    6.023846   18.032996    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:03:14  -119.940142  -2.37
iter:   2 11:04:11  -140.360085  -1.57  -2.03
iter:   3 11:05:08  -119.868234  -2.17  -1.58
iter:   4 11:06:06  -117.859344  -2.65  -2.14
iter:   5 11:07:03  -117.747712  -3.40  -2.70
iter:   6 11:08:01  -117.748432c -3.89  -2.94
iter:   7 11:08:59  -117.727991c -4.55  -2.98
iter:   8 11:09:57  -117.725948c -4.74  -3.21
iter:   9 11:10:55  -117.724135c -4.79  -3.26
iter:  10 11:11:53  -117.722259c -5.32  -3.43
iter:  11 11:12:52  -117.722164c -5.67  -3.57
iter:  12 11:13:50  -117.721339c -5.49  -3.67
iter:  13 11:14:49  -117.721945c -5.97  -3.81
iter:  14 11:15:46  -117.721363c -6.26  -3.92
iter:  15 11:16:44  -117.721347c -6.19  -3.89
iter:  16 11:17:42  -117.721469c -6.35  -4.08c
iter:  17 11:18:39  -117.721304c -6.66  -4.17c
iter:  18 11:19:39  -117.721306c -6.57  -4.24c
iter:  19 11:20:37  -117.721110c -6.87  -4.38c
iter:  20 11:21:35  -117.721197c -7.58c -4.54c

Converged after 20 iterations.

Dipole moment: (-1.232228, 1.162091, 0.032347) |e|*Ang

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

Kinetic:       -197.271593
Potential:      +25.733851
External:        +0.000000
XC:             +57.783749
Entropy (-ST):   -2.195132
Local:           -2.869638
--------------------------
Free energy:   -118.818763
Extrapolated:  -117.721197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37188    1.50878
  0   304     -0.34860    1.41752
  0   305     -0.30520    1.22381
  0   306     -0.26459    1.02464

  1   303     -0.30470    1.22145
  1   304     -0.29412    1.17058
  1   305     -0.27588    1.08090
  1   306     -0.24783    0.94087


Fermi level: -0.25967

No gap

Forces in eV/Ang:
  0 Au    0.00598   -0.01275   -0.10443
  1 Pd   -0.01211    0.00461    0.00146
  2 Pd    0.00284   -0.05404   -0.03241
  3 Au   -0.00999    0.00459   -0.07147
  4 Pd    0.02119   -0.00171    0.00614
  5 Pd    0.00026   -0.02487   -0.00941
  6 Pd    0.04481   -0.01910    0.07345
  7 Au   -0.01012    0.04027   -0.00688
  8 Pd   -0.04610   -0.02985   -0.00943
  9 Au    0.00459   -0.10724    0.06998
 10 Pd   -0.02449    0.00385   -0.00323
 11 Pd   -0.01657    0.00295    0.00019
 12 Pd    0.04181    0.06089   -0.05072
 13 Pd    0.00208   -0.00536    0.03055
 14 Pd    0.01110    0.00924   -0.00591
 15 Pd    0.00284    0.02172   -0.00105
 16 Au   -0.00016    0.00398   -0.01589
 17 Pd    0.00610   -0.04702    0.11584
 18 Pd   -0.04286    0.00774    0.01289
 19 Pd   -0.00653    0.09973   -0.04032
 20 Au    0.00119    0.08021   -0.04371
 21 Pd    0.01199   -0.01115    0.02502
 22 Pd    0.00109    0.04567   -0.01717
 23 Au   -0.01143   -0.05342   -0.03082
 24 Pd    0.01140    0.03538   -0.05317
 25 Pd   -0.02385   -0.00450   -0.02300
 26 Pd   -0.00205   -0.00453   -0.04333
 27 Pd   -0.03963   -0.00523    0.06959
 28 Pd    0.01215   -0.00225   -0.01840
 29 Pd    0.04673   -0.01190   -0.00774
 30 Au   -0.00322   -0.01990    0.11995
 31 Pd    0.02181    0.00514   -0.03827
 32 Pd    0.00963   -0.03538   -0.02478
 33 Pd   -0.04956    0.04768    0.03470
 34 Pd   -0.00005   -0.04103    0.00233
 35 Pd   -0.00462    0.01633    0.00928
 36 Pd   -0.00348    0.00002    0.03641
 37 Au    0.00009   -0.01130   -0.01864
 38 Pd   -0.00614    0.01538    0.02420
 39 Pd    0.04449   -0.01098    0.00842
 40 Pd    0.01026    0.00684    0.01671

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.958850    0.001112    9.895195    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979028    2.040791    9.995209    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973517    2.024002   11.995841    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.987184   -0.010497   11.987308    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.956292    0.012963   13.976480    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980338    2.035802   14.009593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977494    2.019312   16.016171    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.990077    0.020796   16.028621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.943843   -0.019274   18.033385    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.992856    1.945506   18.135874    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983636    4.007510   10.042559    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001916    5.976963   10.011356    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978891    6.000005   11.985600    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984908    4.023457   11.986310    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.985093    3.997502   13.989328    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991902    5.990863   13.984418    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.972583    5.996776   16.013218    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994807    3.987088   16.034707    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.945229    4.024291   18.051185    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992779    6.051591   18.062119    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994246    4.056430   19.941470    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.028935   -0.024900   10.003979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993938    2.031432   10.002435    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.015760    2.021170   11.984865    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.987555   -0.008540   11.983143    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.028112   -0.000561   14.000293    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998983    2.012791   14.009466    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012058    2.021357   16.008648    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985726    0.014160   16.008267    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.044680   -0.015602   18.033867    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984094    1.994817   18.107019    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004018    4.038341   10.010250    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968780    5.992710   10.026745    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010054    6.000965   11.994832    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.993239    4.018680   12.004781    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.002614    4.014174   13.993427    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984364    6.009312   13.969938    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.015238    5.995046   16.023634    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982685    3.991630   16.029142    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042793    4.020673   18.049119    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984985    6.027262   18.040425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:23:03  -118.847919  -2.36
iter:   2 11:24:02  -126.256142  -1.99  -2.19
iter:   3 11:24:59  -118.466958  -2.40  -1.82
iter:   4 11:25:58  -117.801615  -3.10  -2.32
iter:   5 11:26:56  -117.765456  -3.70  -2.85
iter:   6 11:27:54  -117.752113c -4.24  -2.95
iter:   7 11:28:52  -117.747679c -4.94  -3.20
iter:   8 11:29:50  -117.746144c -4.67  -3.29
iter:   9 11:30:48  -117.744822c -5.21  -3.47
iter:  10 11:31:46  -117.746363c -5.50  -3.59
iter:  11 11:32:44  -117.744885c -5.75  -3.59
iter:  12 11:33:42  -117.744751c -5.55  -3.77
iter:  13 11:34:39  -117.744890c -6.16  -3.84
iter:  14 11:35:37  -117.744659c -6.34  -4.00
iter:  15 11:36:35  -117.744765c -6.16  -4.03c
iter:  16 11:37:33  -117.744572c -6.66  -4.22c
iter:  17 11:38:31  -117.744777c -6.91  -4.28c
iter:  18 11:39:28  -117.744630c -7.03  -4.27c
iter:  19 11:40:25  -117.744562c -7.09  -4.46c
iter:  20 11:41:23  -117.744622c -7.65c -4.62c

Converged after 20 iterations.

Dipole moment: (-0.775655, 1.385990, 0.025668) |e|*Ang

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

Kinetic:       -200.088207
Potential:      +28.039398
External:        +0.000000
XC:             +58.266268
Entropy (-ST):   -2.191299
Local:           -2.866432
--------------------------
Free energy:   -118.840272
Extrapolated:  -117.744622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37887    1.51416
  0   304     -0.35293    1.41253
  0   305     -0.31280    1.23364
  0   306     -0.26875    1.01778

  1   303     -0.30967    1.21880
  1   304     -0.30100    1.17712
  1   305     -0.28223    1.08498
  1   306     -0.25405    0.94436


Fermi level: -0.26519

No gap

Forces in eV/Ang:
  0 Au    0.00940   -0.00604   -0.04352
  1 Pd    0.00231   -0.00718   -0.02501
  2 Pd    0.02193   -0.03516   -0.00609
  3 Au   -0.01340    0.00799   -0.02478
  4 Pd    0.02441    0.00501    0.02479
  5 Pd    0.00525   -0.01339    0.01327
  6 Pd   -0.02310   -0.00266    0.03423
  7 Au    0.01711    0.00853   -0.03426
  8 Pd   -0.01587   -0.01014    0.00016
  9 Au    0.00174    0.00144    0.04326
 10 Pd   -0.00116    0.00985   -0.03707
 11 Pd   -0.00841    0.01936   -0.03878
 12 Pd   -0.00700    0.03215    0.01173
 13 Pd    0.00732   -0.02046    0.03590
 14 Pd    0.03185   -0.00972    0.02275
 15 Pd   -0.01188    0.01905    0.02911
 16 Au    0.01570   -0.01090    0.00197
 17 Pd   -0.00473   -0.00816    0.06113
 18 Pd    0.02437   -0.00256   -0.00101
 19 Pd   -0.00052    0.03891   -0.06258
 20 Au    0.00227    0.03764   -0.01113
 21 Pd   -0.00893   -0.00177   -0.02285
 22 Pd   -0.00959    0.00725   -0.04387
 23 Au   -0.02530   -0.00393   -0.00338
 24 Pd    0.02298   -0.01090   -0.00612
 25 Pd   -0.02243    0.01918    0.00328
 26 Pd   -0.00882   -0.01806    0.03002
 27 Pd    0.01826   -0.02183    0.03822
 28 Pd   -0.01149    0.03280   -0.01923
 29 Pd    0.01657   -0.00849   -0.01661
 30 Au    0.00258   -0.01158    0.01858
 31 Pd   -0.00256   -0.02124   -0.01079
 32 Pd    0.01499   -0.00628   -0.02795
 33 Pd   -0.00146    0.02355    0.01952
 34 Pd   -0.01385    0.01118    0.01597
 35 Pd   -0.02792   -0.03925    0.03443
 36 Pd    0.01391    0.02688    0.00027
 37 Au   -0.01555    0.01490   -0.00207
 38 Pd    0.00926   -0.03060    0.00595
 39 Pd   -0.02430   -0.00874    0.00471
 40 Pd   -0.00078   -0.01098   -0.01337

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.958098    0.000147    9.878888    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.977563    2.042579    9.992447    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975629    2.018061   11.992462    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.983908   -0.008933   11.980152    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.958275    0.013771   13.976753    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980658    2.034975   14.009482    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975362    2.019733   16.024191    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991545    0.023513   16.025246    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.936858   -0.022879   18.033808    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993088    1.936708   18.151821    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982329    4.008507   10.041043    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000792    5.976404   10.007496    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978679    6.005820   11.983285    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985914    4.021052   11.989904    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988537    3.996279   13.990855    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990243    5.992634   13.987198    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.974575    5.994519   16.011810    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994375    3.983047   16.048380    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.942930    4.024842   18.053580    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992481    6.063198   18.055401    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994615    4.067490   19.932755    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.030625   -0.027368   10.002439    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993955    2.035756    9.996677    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.012782    2.020010   11.982330    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.991718   -0.009089   11.978054    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.026119    0.001649   13.999262    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998490    2.011588   14.011045    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013942    2.019894   16.015744    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984955    0.019233   16.005100    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.051872   -0.018249   18.032313    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984503    1.992030   18.120002    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004780    4.038200   10.008478    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969923    5.988997   10.024650    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009233    6.003852   11.997521    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.991770    4.019165   12.007101    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999817    4.010064   13.996000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986246    6.011517   13.968148    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.013301    5.995514   16.023078    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983769    3.986253   16.031713    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045207    4.019685   18.051945    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.985350    6.027141   18.041428    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:42:49  -118.127589  -2.96
iter:   2 11:43:46  -123.312591  -2.29  -2.40
iter:   3 11:44:44  -118.018880  -2.76  -1.88
iter:   4 11:45:42  -117.772448  -3.50  -2.57
iter:   5 11:46:39  -117.754558c -4.20  -3.13
iter:   6 11:47:37  -117.753895c -4.91  -3.35
iter:   7 11:48:34  -117.752007c -5.36  -3.53
iter:   8 11:49:32  -117.751294c -5.33  -3.64
iter:   9 11:50:29  -117.751273c -5.86  -3.77
iter:  10 11:51:27  -117.751482c -6.05  -3.90
iter:  11 11:52:24  -117.751579c -6.29  -4.10c
iter:  12 11:53:22  -117.751277c -6.63  -4.14c
iter:  13 11:54:19  -117.751849c -6.68  -4.28c
iter:  14 11:55:17  -117.751341c -6.91  -4.07c
iter:  15 11:56:15  -117.751301c -6.94  -4.47c
iter:  16 11:57:13  -117.751280c -7.29  -4.66c
iter:  17 11:58:10  -117.751289c -7.70c -4.77c

Converged after 17 iterations.

Dipole moment: (-0.681615, 1.283745, 0.024805) |e|*Ang

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

Kinetic:       -201.697458
Potential:      +29.368400
External:        +0.000000
XC:             +58.537844
Entropy (-ST):   -2.189719
Local:           -2.865216
--------------------------
Free energy:   -118.846149
Extrapolated:  -117.751289

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38224    1.51649
  0   304     -0.35585    1.41327
  0   305     -0.31780    1.24426
  0   306     -0.27172    1.01890

  1   303     -0.31323    1.22268
  1   304     -0.30433    1.17997
  1   305     -0.28515    1.08585
  1   306     -0.25510    0.93591


Fermi level: -0.26794

No gap

Forces in eV/Ang:
  0 Au    0.00447   -0.00076   -0.02341
  1 Pd    0.00299   -0.00373   -0.03660
  2 Pd   -0.00865    0.00602   -0.00531
  3 Au    0.00254   -0.01146   -0.00706
  4 Pd    0.01460    0.01243    0.02843
  5 Pd   -0.00327   -0.00813    0.03202
  6 Pd   -0.00011   -0.01335    0.02085
  7 Au   -0.00293    0.03191    0.00134
  8 Pd    0.00491   -0.00425   -0.00277
  9 Au   -0.00071   -0.00634    0.00384
 10 Pd    0.00793    0.00742   -0.01946
 11 Pd   -0.00240    0.00680   -0.02547
 12 Pd    0.00699   -0.00894    0.00937
 13 Pd   -0.01027    0.01279    0.00563
 14 Pd    0.01427   -0.01702    0.01226
 15 Pd   -0.00027    0.00376    0.00666
 16 Au   -0.01697    0.00207    0.00949
 17 Pd    0.00421   -0.01350    0.02390
 18 Pd    0.01452    0.00072    0.00310
 19 Pd    0.00011    0.01861   -0.03120
 20 Au    0.00091    0.03694    0.01068
 21 Pd   -0.00760    0.00268   -0.02657
 22 Pd   -0.00998   -0.00441   -0.02357
 23 Au    0.01335   -0.00884   -0.00389
 24 Pd    0.00100    0.01163   -0.00337
 25 Pd   -0.00966    0.01434   -0.00984
 26 Pd   -0.00017   -0.00829   -0.00045
 27 Pd    0.00257   -0.01169    0.03196
 28 Pd    0.00147   -0.00616   -0.00293
 29 Pd   -0.00127   -0.00283   -0.00010
 30 Au    0.00234    0.00260    0.00475
 31 Pd   -0.01093   -0.01217   -0.00198
 32 Pd    0.00697    0.00013   -0.02701
 33 Pd   -0.00810    0.00520    0.00528
 34 Pd    0.00269   -0.00575    0.01402
 35 Pd   -0.01486   -0.01455    0.04005
 36 Pd   -0.00064    0.00959    0.02309
 37 Au    0.02145   -0.00913   -0.01222
 38 Pd   -0.00450    0.00563    0.00734
 39 Pd   -0.01074    0.00054   -0.00413
 40 Pd   -0.00271   -0.02015   -0.02285

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.589    14.589   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     86.217    86.217   1.3% ||
Hamiltonian:                                12.448     0.057   0.0% |
 Atomic:                                     2.932     1.875   0.0% |
  XC Correction:                             1.057     1.057   0.0% |
 Calculate atomic Hamiltonians:              6.192     6.192   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.047     0.047   0.0% |
 XC 3D grid:                                 3.207     3.207   0.0% |
LCAO initialization:                        79.477     0.428   0.0% |
 LCAO eigensolver:                           7.120     0.002   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.340     0.340   0.0% |
  Potential matrix:                          6.638     6.638   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              70.115    70.115   1.0% |
 Set positions (LCAO WFS):                   1.814     0.352   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.002     1.002   0.0% |
  ST tci:                                    0.357     0.357   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.606     0.606   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                6452.336   301.579   4.5% |-|
 Davidson:                                5453.812  1236.209  18.5% |------|
  Apply H:                                 424.526   416.567   6.2% |-|
   HMM T:                                    7.959     7.959   0.1% |
  Subspace diag:                           895.814     0.029   0.0% |
   calc_h_matrix:                          603.020   174.930   2.6% ||
    Apply H:                               428.090   419.814   6.3% |--|
     HMM T:                                  8.276     8.276   0.1% |
   diagonalize:                             21.599    21.599   0.3% |
   rotate_psi:                             271.167   271.167   4.1% |-|
  calc. matrices:                         1965.465  1124.544  16.8% |------|
   Apply H:                                840.921   825.062  12.3% |----|
    HMM T:                                  15.860    15.860   0.2% |
  diagonalize:                             348.531   348.531   5.2% |-|
  rotate_psi:                              583.267   583.267   8.7% |--|
 Density:                                  388.002     0.006   0.0% |
  Atomic density matrices:                   1.410     1.410   0.0% |
  Mix:                                     152.956   152.956   2.3% ||
  Multipole moments:                         0.108     0.108   0.0% |
  Pseudo density:                          233.523   233.517   3.5% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              285.899     1.143   0.0% |
  Atomic:                                   81.531    59.623   0.9% |
   XC Correction:                           21.908    21.908   0.3% |
  Calculate atomic Hamiltonians:           134.268   134.268   2.0% ||
  Communicate:                               0.136     0.136   0.0% |
  Poisson:                                   0.848     0.848   0.0% |
  XC 3D grid:                               67.971    67.971   1.0% |
 Orthonormalize:                            23.043     0.002   0.0% |
  calc_s_matrix:                             4.019     4.019   0.1% |
  inverse-cholesky:                          0.309     0.309   0.0% |
  projections:                              12.662    12.662   0.2% |
  rotate_psi_s:                              6.051     6.051   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.861    37.861   0.6% |
-------------------------------------------------------------------
Total:                                              6683.564 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 11:58:28 2023
