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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 08:47:52 2023
Arch:   x86_64
Pid:    92817
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: -8145073.452994

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: 184.97 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 40
Number of atomic orbitals: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |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     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 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 08:49:29  -149.863040
iter:   2 08:50:01  -140.710098  -1.30  -1.20
iter:   3 08:50:34  -159.670226  -1.33  -1.27
iter:   4 08:51:06  -133.236515  -1.42  -1.20
iter:   5 08:51:39  -123.372514  -0.67  -1.34
iter:   6 08:52:11  -118.924934  -1.77  -1.71
iter:   7 08:52:44  -117.763595  -2.30  -1.80
iter:   8 08:53:16  -118.491913  -1.91  -1.85
iter:   9 08:53:49  -116.184026  -2.55  -1.90
iter:  10 08:54:21  -115.863776  -2.74  -2.03
iter:  11 08:54:54  -115.758224  -2.69  -2.09
iter:  12 08:55:26  -115.568856c -3.02  -2.19
iter:  13 08:55:59  -115.497520c -2.99  -2.27
iter:  14 08:56:32  -115.576926c -3.24  -2.43
iter:  15 08:57:12  -115.434821c -3.77  -2.42
iter:  16 08:58:00  -115.397045c -3.61  -2.59
iter:  17 08:58:44  -115.391474c -4.00  -2.82
iter:  18 08:59:17  -115.388363c -4.11  -2.89
iter:  19 08:59:51  -115.386454c -4.64  -2.96
iter:  20 09:00:24  -115.390632c -4.81  -3.01
iter:  21 09:00:58  -115.389871c -5.11  -3.02
iter:  22 09:01:30  -115.386171c -4.67  -3.04
iter:  23 09:02:03  -115.385825c -4.99  -3.17
iter:  24 09:02:36  -115.385770c -5.45  -3.22
iter:  25 09:03:09  -115.385020c -5.07  -3.27
iter:  26 09:03:42  -115.384426c -5.45  -3.47
iter:  27 09:04:15  -115.387284c -5.58  -3.62
iter:  28 09:04:47  -115.384361c -5.29  -3.37
iter:  29 09:05:19  -115.384493c -6.01  -4.03c
iter:  30 09:05:51  -115.384492c -6.94  -4.19c
iter:  31 09:06:23  -115.384550c -6.73  -4.36c
iter:  32 09:06:55  -115.384578c -7.15  -4.50c
iter:  33 09:07:28  -115.384515c -7.38  -4.56c
iter:  34 09:08:00  -115.384531c -7.66c -4.39c

Converged after 34 iterations.

Dipole moment: (-5.190518, 0.069474, 0.017936) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -185.791271
Potential:      +12.743348
External:        +0.000000
XC:             +61.947283
Entropy (-ST):   -2.272501
Local:           -3.147641
--------------------------
Free energy:   -116.520781
Extrapolated:  -115.384531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50552    1.39148
  0   301     -0.49622    1.35141
  0   302     -0.44775    1.12406
  0   303     -0.43033    1.03756

  1   300     -0.48892    1.31900
  1   301     -0.42363    1.00406
  1   302     -0.39043    0.83950
  1   303     -0.36400    0.71412


Fermi level: -0.42281

No gap

Forces in eV/Ang:
  0 Au   -0.30864    0.10796   -0.50891
  1 Pd    0.08132    0.20691    0.03790
  2 Pd   -0.24951    0.29519   -0.06102
  3 Au    0.22249    0.21238   -0.09805
  4 Pd   -0.28208    0.13320    0.16892
  5 Au   -0.00674    0.17599    0.20754
  6 Pd   -0.10642    0.00502    0.20403
  7 Pd    0.00263    0.01569    0.36589
  8 Pd    0.08178    0.08566   -0.20625
  9 Pd   -0.00477   -0.00261   -0.19792
 10 Pd   -0.08643   -0.07939    0.19821
 11 Au    0.11818   -0.30299   -0.53008
 12 Pd   -0.27450   -0.28487   -0.07850
 13 Pd    0.00638   -0.15999   -0.19804
 14 Pd   -0.14082   -0.13966    0.01920
 15 Au   -0.00568   -0.16225    0.20349
 16 Pd    0.15456   -0.00316    0.21262
 17 Pd    0.00516   -0.01433    0.32358
 18 Pd    0.09102   -0.08250   -0.19712
 19 Pd   -0.00276   -0.00023   -0.18411
 20 Pd    0.21904    0.07525    0.06634
 21 Pd   -0.07463    0.06930    0.18149
 22 Pd    0.25182    0.13517   -0.17979
 23 Pd   -0.16331    0.13562   -0.06290
 24 Pd    0.28227    0.12616    0.14573
 25 Pd    0.00612   -0.00605   -0.03408
 26 Pd    0.10575    0.00474    0.20126
 27 Pd   -0.00299    0.28042    0.08504
 28 Pd   -0.08240    0.08252   -0.20315
 29 Pd    0.00589   -0.00850   -0.22490
 30 Pd    0.08350   -0.07528    0.19760
 31 Pd   -0.08626   -0.07846    0.15167
 32 Pd    0.28108   -0.12567   -0.19287
 33 Pd   -0.00705   -0.13152   -0.17138
 34 Pd    0.14732   -0.13869   -0.02288
 35 Au    0.00005    0.00698   -0.00586
 36 Pd   -0.15426   -0.00234    0.21029
 37 Pd   -0.00640   -0.28060    0.05647
 38 Pd   -0.09078   -0.08091   -0.19972
 39 Au    0.00193    0.00583    0.33365

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |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     2.957345    0.010796    9.949109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001789    2.026138   10.003790    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963258    2.034967   11.999346    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.015906    0.021238   11.995642    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960001    0.013320   14.027787    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.992983    2.023047   14.031649    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977568    2.005950   16.036746    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993920    0.001569   16.052932    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996387    0.008566   18.001165    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993180    2.005187   18.001998    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.979566    4.002956   10.019821    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.005475    5.986044    9.946992    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.960759    5.987856   11.997597    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994295    3.994896   11.985643    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.974127    3.996930   14.012816    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993089    6.000118   14.031244    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.003665    6.016027   16.037605    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994173    4.009462   16.048700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997311    4.002645   18.002078    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993381    6.016320   18.003380    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.021008    0.007525   10.006634    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.975298    2.012378   10.018149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.024287    2.018965   11.987469    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.966431    0.013562   11.999158    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.027332    0.012616   14.025469    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983374    2.004843   14.007487    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009680    2.005922   16.036469    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982463    0.028042   16.024847    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.990865    0.008252   18.001476    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983351    2.004597   17.999300    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.007454    4.003367   10.019760    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974136    6.008497   10.015167    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.027213    6.003776   11.986161    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982057    3.997743   11.988310    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013837    3.997026   14.008607    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982767    6.017041   14.010309    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.983679    6.016109   16.037372    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982122    3.982835   16.021990    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.990027    4.002804   18.001818    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982955    6.016926   18.055155    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:08:51  -124.497170  -1.43
iter:   2 09:09:25  -179.409441  -1.03  -1.75
iter:   3 09:09:58  -122.581641  -1.70  -1.33
iter:   4 09:10:32  -116.271826  -2.02  -1.89
iter:   5 09:11:06  -115.837776  -2.78  -2.31
iter:   6 09:11:40  -115.947591  -2.87  -2.45
iter:   7 09:12:13  -115.792515c -3.40  -2.34
iter:   8 09:12:47  -115.576487  -3.51  -2.46
iter:   9 09:13:20  -115.565524c -3.76  -2.87
iter:  10 09:13:54  -115.564143c -4.28  -3.00
iter:  11 09:14:28  -115.560960c -4.87  -3.09
iter:  12 09:15:01  -115.558554c -4.63  -3.15
iter:  13 09:15:35  -115.561043c -4.85  -3.33
iter:  14 09:16:09  -115.560943c -5.06  -3.32
iter:  15 09:16:43  -115.558995c -5.47  -3.42
iter:  16 09:17:17  -115.558396c -5.20  -3.66
iter:  17 09:17:50  -115.558602c -5.64  -3.82
iter:  18 09:18:24  -115.558140c -5.87  -3.80
iter:  19 09:18:58  -115.558082c -6.31  -4.01c
iter:  20 09:19:32  -115.557880c -6.28  -4.09c
iter:  21 09:20:06  -115.557924c -6.86  -4.11c
iter:  22 09:20:40  -115.557892c -6.94  -4.25c
iter:  23 09:21:15  -115.557931c -6.81  -4.32c
iter:  24 09:21:49  -115.557979c -7.18  -4.42c
iter:  25 09:22:24  -115.558028c -7.28  -4.51c
iter:  26 09:22:59  -115.558067c -7.23  -4.63c
iter:  27 09:23:33  -115.557993c -7.41c -4.64c

Converged after 27 iterations.

Dipole moment: (-4.560109, -5.676560, 0.024020) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -188.928227
Potential:      +15.487375
External:        +0.000000
XC:             +62.196880
Entropy (-ST):   -2.288989
Local:           -3.169526
--------------------------
Free energy:   -116.702488
Extrapolated:  -115.557993

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.49977    1.35113
  0   301     -0.49238    1.31834
  0   302     -0.45563    1.14502
  0   303     -0.43611    1.04839

  1   300     -0.49349    1.32331
  1   301     -0.42461    0.99095
  1   302     -0.39447    0.84158
  1   303     -0.37753    0.76030


Fermi level: -0.42642

No gap

Forces in eV/Ang:
  0 Au   -0.02960   -0.00151   -0.15618
  1 Pd    0.00506    0.05874   -0.01334
  2 Pd    0.00894   -0.07212   -0.01764
  3 Au   -0.10076   -0.08797   -0.05145
  4 Pd    0.03439    0.03674   -0.03132
  5 Au    0.00510   -0.02698    0.07978
  6 Pd    0.01687    0.01550    0.01266
  7 Pd    0.00488    0.04654   -0.03285
  8 Pd   -0.00218    0.03591   -0.04566
  9 Pd   -0.00185    0.00593   -0.02076
 10 Pd   -0.05766   -0.03414    0.00294
 11 Au   -0.00577   -0.01722   -0.19653
 12 Pd    0.09962    0.08190   -0.08695
 13 Pd    0.02568    0.03190    0.00355
 14 Pd   -0.05156   -0.02060    0.07848
 15 Au    0.00404    0.04064   -0.11585
 16 Pd   -0.09411   -0.01372    0.05508
 17 Pd    0.00601   -0.04238    0.04497
 18 Pd    0.00447   -0.03429   -0.04372
 19 Pd   -0.00110   -0.00676    0.01827
 20 Pd    0.08353    0.01460   -0.02503
 21 Pd   -0.03320    0.04485   -0.05015
 22 Pd    0.01464    0.04345    0.03679
 23 Pd    0.05006    0.02578   -0.02001
 24 Pd   -0.01736    0.03483    0.06883
 25 Pd   -0.00779    0.02369   -0.01000
 26 Pd   -0.01781    0.01479    0.00698
 27 Pd   -0.00475   -0.05276    0.08397
 28 Pd    0.00205    0.03464   -0.04248
 29 Pd    0.00243    0.00175    0.00990
 30 Pd    0.06772   -0.04978   -0.00005
 31 Pd   -0.02436   -0.03926    0.00205
 32 Pd   -0.07214   -0.01890   -0.00854
 33 Pd   -0.03154   -0.01348    0.02354
 34 Pd    0.05376   -0.02609    0.01275
 35 Au   -0.00855   -0.03732    0.15753
 36 Pd    0.09220   -0.01248    0.05062
 37 Pd   -0.00708    0.05336    0.02826
 38 Pd   -0.00463   -0.03357   -0.04545
 39 Au    0.00070   -0.00353    0.12689

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |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     2.951224    0.011682    9.927658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003112    2.034356   10.002747    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.961787    2.030196   11.996889    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.007402    0.013989   11.989250    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.960907    0.018497   14.026110    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993458    2.021898   14.042099    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978322    2.007638   16.040061    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994462    0.006644   16.053002    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996949    0.013194   17.994337    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992938    2.005789   17.997885    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.972630    3.998576   10.022051    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006010    5.981288    9.921068    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.968638    5.993760   11.987639    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997073    3.996721   11.984100    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967309    3.993397   14.021303    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993462    6.002846   14.020960    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995207    6.014545   16.045491    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994859    4.004841   16.056592    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998665    3.998219   17.995544    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993238    6.015603   18.003528    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.031967    0.009798   10.004629    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971063    2.017794   10.014602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.028275    2.024870   11.989619    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970145    0.017603   11.996432    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.028230    0.017522   14.034162    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982609    2.007291   14.006099    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.008820    2.007532   16.039157    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981931    0.025178   16.034553    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.990283    0.012716   17.995014    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983665    2.004701   17.998169    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.015427    3.997372   10.021668    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970723    6.003584   10.016853    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.022304    6.000559   11.983389    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978652    3.995043   11.989140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.020950    3.992923   14.009734    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.981863    6.013161   14.026917    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.991938    6.014766   16.044764    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981311    3.985762   16.025526    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.988658    3.998470   17.995076    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983047    6.016609   18.071810    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:24:26  -119.113034  -2.42
iter:   2 09:25:01  -156.231489  -1.34  -1.93
iter:   3 09:25:37  -119.590964  -1.98  -1.44
iter:   4 09:26:12  -115.787125  -2.39  -2.00
iter:   5 09:26:47  -115.624250  -3.29  -2.63
iter:   6 09:27:22  -115.597993c -3.87  -2.90
iter:   7 09:27:57  -115.597777c -4.36  -3.03
iter:   8 09:28:32  -115.588422c -4.44  -3.07
iter:   9 09:29:06  -115.582146c -4.79  -3.18
iter:  10 09:29:41  -115.581040c -5.12  -3.49
iter:  11 09:30:15  -115.580719c -5.56  -3.64
iter:  12 09:30:50  -115.580830c -5.65  -3.78
iter:  13 09:31:25  -115.580798c -5.93  -3.89
iter:  14 09:32:00  -115.580800c -6.13  -3.90
iter:  15 09:32:34  -115.580649c -6.41  -4.03c
iter:  16 09:33:10  -115.580358c -6.26  -3.89
iter:  17 09:33:45  -115.580342c -6.60  -4.31c
iter:  18 09:34:21  -115.580348c -7.19  -4.39c
iter:  19 09:34:57  -115.580389c -7.26  -4.46c
iter:  20 09:35:36  -115.580369c -7.02  -4.47c
iter:  21 09:36:14  -115.580407c -7.48c -4.66c

Converged after 21 iterations.

Dipole moment: (-4.371491, -6.660580, 0.023497) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -190.513316
Potential:      +16.780438
External:        +0.000000
XC:             +62.448798
Entropy (-ST):   -2.287103
Local:           -3.152774
--------------------------
Free energy:   -116.723958
Extrapolated:  -115.580407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.49967    1.34144
  0   301     -0.49474    1.31951
  0   302     -0.45934    1.15289
  0   303     -0.43863    1.05048

  1   300     -0.49612    1.32566
  1   301     -0.42508    0.98278
  1   302     -0.39676    0.84250
  1   303     -0.38211    0.77201


Fermi level: -0.42852

No gap

Forces in eV/Ang:
  0 Au   -0.01124    0.00522   -0.10734
  1 Pd    0.00524    0.01215    0.01493
  2 Pd    0.03973   -0.03792   -0.01018
  3 Au   -0.01225   -0.00195   -0.08456
  4 Pd   -0.00523   -0.00920    0.00998
  5 Au    0.00078   -0.00388   -0.03407
  6 Pd   -0.02374   -0.00498   -0.00949
  7 Pd   -0.00713   -0.04357   -0.03291
  8 Pd    0.00323    0.01915   -0.00749
  9 Pd   -0.00021   -0.00726    0.02770
 10 Pd   -0.03512   -0.01606    0.00927
 11 Au    0.00982   -0.01190   -0.12512
 12 Pd    0.01024    0.03000   -0.03354
 13 Pd   -0.01363    0.01190    0.01686
 14 Pd    0.01249    0.01417    0.01394
 15 Au   -0.00123   -0.00982    0.03424
 16 Pd    0.00460    0.00720    0.01421
 17 Pd    0.00787    0.05314   -0.03792
 18 Pd   -0.01210   -0.01800    0.00642
 19 Pd   -0.00048    0.00709    0.00228
 20 Pd    0.02318    0.00985    0.01444
 21 Pd   -0.00622    0.01906   -0.04764
 22 Pd   -0.05924   -0.04841    0.04193
 23 Pd    0.02285   -0.03680    0.01854
 24 Pd   -0.00841   -0.00411    0.00249
 25 Pd    0.00763   -0.01598    0.03440
 26 Pd    0.02276    0.01172   -0.00272
 27 Pd    0.01240   -0.01729    0.03518
 28 Pd   -0.00348    0.01892   -0.00109
 29 Pd    0.00025    0.00972    0.02446
 30 Pd    0.02638   -0.01448   -0.02265
 31 Pd   -0.00989   -0.02641    0.01301
 32 Pd   -0.02443    0.02805    0.01010
 33 Pd    0.03330    0.04829    0.05526
 34 Pd   -0.01642    0.01184    0.03510
 35 Au    0.01583    0.03240   -0.01470
 36 Pd   -0.00687   -0.00867    0.02026
 37 Pd   -0.00872    0.01200    0.05888
 38 Pd    0.01160   -0.01857    0.00520
 39 Au   -0.00010   -0.00953    0.11230

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |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     2.946043    0.013085    9.902196    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004644    2.040334   10.004338    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.965623    2.023850   11.994243    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.002503    0.010996   11.974900    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.959832    0.020055   14.027131    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993760    2.021359   14.043028    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975243    2.007775   16.040924    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993781    0.003298   16.049747    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997866    0.018092   17.989615    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992786    2.005103   17.999068    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.964565    3.994218   10.024864    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.007885    5.976665    9.891144    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972836    5.999617   11.978411    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996580    3.998671   11.985042    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.965406    3.993234   14.027106    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993456    6.002349   14.021302    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992352    6.014800   16.051602    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996224    4.009659   16.056165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997958    3.993575   17.992813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993100    6.016204   18.003372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.040693    0.012357   10.005793    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.968079    2.022997   10.007218    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.023041    2.021611   11.995615    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974397    0.015011   11.997435    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.028344    0.019604   14.038914    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983277    2.006300   14.009887    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011718    2.009829   16.040613    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983309    0.022382   16.043900    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.989322    0.017499   17.991311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983860    2.006002   18.000224    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.022811    3.992488   10.020133    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967602    5.997620   10.019775    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.017628    6.002408   11.982890    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.981443    3.999775   11.996303    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.022491    3.992194   14.014806    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.983528    6.015654   14.032625    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994404    6.013000   16.051437    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.979772    3.987890   16.035063    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.989293    3.993798   17.992082    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983082    6.015227   18.095213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:37:15  -115.962509  -2.83
iter:   2 09:37:54  -122.563358  -2.29  -2.39
iter:   3 09:38:35  -115.805021  -2.75  -1.83
iter:   4 09:39:14  -115.600748  -3.47  -2.63
iter:   5 09:39:54  -115.600515c -4.31  -3.23
iter:   6 09:40:34  -115.595817c -4.76  -3.20
iter:   7 09:41:14  -115.596555c -5.17  -3.49
iter:   8 09:41:53  -115.594194c -5.29  -3.42
iter:   9 09:42:33  -115.594316c -5.89  -3.76
iter:  10 09:43:13  -115.594028c -5.99  -3.76
iter:  11 09:43:52  -115.594093c -5.78  -3.95
iter:  12 09:44:33  -115.594108c -6.40  -4.04c
iter:  13 09:45:12  -115.594012c -6.80  -4.19c
iter:  14 09:45:51  -115.593928c -6.39  -4.08c
iter:  15 09:46:29  -115.593820c -6.97  -4.34c
iter:  16 09:47:09  -115.593821c -6.95  -4.48c
iter:  17 09:47:47  -115.593763c -7.42c -4.46c

Converged after 17 iterations.

Dipole moment: (-4.212899, -6.908802, 0.026038) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -192.526767
Potential:      +18.427623
External:        +0.000000
XC:             +62.803653
Entropy (-ST):   -2.284107
Local:           -3.156218
--------------------------
Free energy:   -116.735816
Extrapolated:  -115.593763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50238    1.33758
  0   301     -0.49717    1.31433
  0   302     -0.46372    1.15678
  0   303     -0.44217    1.05026

  1   300     -0.50065    1.32990
  1   301     -0.42792    0.97909
  1   302     -0.40047    0.84313
  1   303     -0.38747    0.78047


Fermi level: -0.43210

No gap

Forces in eV/Ang:
  0 Au   -0.00632    0.00140   -0.05137
  1 Pd    0.00262   -0.00128   -0.00600
  2 Pd    0.00113   -0.01411   -0.00604
  3 Au    0.00190   -0.02106   -0.04769
  4 Pd    0.01349   -0.02332    0.00418
  5 Au   -0.01373   -0.00932   -0.04077
  6 Pd    0.00740   -0.00059   -0.02711
  7 Pd   -0.00121   -0.01831   -0.02383
  8 Pd    0.00649   -0.00087    0.02487
  9 Pd   -0.00100   -0.00364    0.01247
 10 Pd   -0.00141    0.00190   -0.00173
 11 Au    0.01204   -0.01585   -0.04039
 12 Pd    0.01595    0.01332   -0.01267
 13 Pd   -0.01541    0.03228   -0.00851
 14 Pd    0.02194    0.02010   -0.02062
 15 Au   -0.01052    0.01233    0.01894
 16 Pd    0.00193    0.00437    0.00582
 17 Pd   -0.00712    0.01491   -0.03305
 18 Pd    0.00103    0.00006    0.02957
 19 Pd   -0.00170    0.00703    0.01373
 20 Pd   -0.00290    0.00020    0.00507
 21 Pd    0.00305   -0.00233    0.00408
 22 Pd   -0.00389   -0.02832    0.01898
 23 Pd    0.01419   -0.00928   -0.00293
 24 Pd   -0.01492   -0.02797   -0.02678
 25 Pd    0.00886   -0.01057    0.01029
 26 Pd   -0.00397   -0.00858   -0.01948
 27 Pd   -0.00161   -0.02391    0.00563
 28 Pd   -0.00558   -0.00025    0.02025
 29 Pd    0.00018    0.00036    0.04345
 30 Pd   -0.00551    0.00567   -0.00176
 31 Pd   -0.00159   -0.00411   -0.00362
 32 Pd   -0.02323    0.01972    0.00630
 33 Pd    0.01222   -0.00154    0.05087
 34 Pd   -0.01310    0.02630    0.00884
 35 Au    0.00667    0.02423   -0.04923
 36 Pd    0.00360    0.01081    0.00718
 37 Pd    0.00614    0.02824    0.01783
 38 Pd   -0.00155   -0.00056    0.03996
 39 Au    0.00034    0.00078    0.05899

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |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     2.942272    0.013929    9.883025    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005768    2.043563   10.003743    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966435    2.019266   11.992100    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999895    0.005826   11.962588    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.961480    0.018188   14.027816    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.991935    2.019743   14.039507    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975519    2.008056   16.037996    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993517    0.000670   16.045606    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999231    0.020304   17.990442    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992548    2.004493   18.000300    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.960676    3.992360   10.025969    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.010349    5.971934    9.871427    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977688    6.004172   11.971976    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994736    4.004169   11.983647    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.966653    3.995340   14.027403    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.991992    6.004419   14.022307    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990294    6.015221   16.055842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995713    4.012301   16.052964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998225    3.991358   17.994951    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992784    6.017260   18.005234    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.045003    0.013600   10.006520    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.966811    2.025225   10.005145    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.021915    2.017788   12.000379    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978279    0.013789   11.996729    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.026562    0.017153   14.038136    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984613    2.004947   14.012172    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011869    2.009549   16.038841    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983362    0.017739   16.049299    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.988072    0.019736   17.991829    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984006    2.006439   18.006764    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.025698    3.990722   10.019934    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.965770    5.994330   10.020502    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012157    6.005103   11.983005    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983354    4.000294   12.005788    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.022488    3.994933   14.017737    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.984797    6.019145   14.030279    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997118    6.013808   16.055937    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.980067    3.992984   16.041086    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.988927    3.991501   17.995616    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983160    6.014889   18.113869    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:48:47  -115.644208  -3.15
iter:   2 09:49:24  -115.627306  -3.59  -2.84
iter:   3 09:50:03  -115.621784c -4.35  -3.04
iter:   4 09:50:40  -115.603532c -4.80  -3.00
iter:   5 09:51:18  -115.601267c -5.22  -3.34
iter:   6 09:52:00  -115.600537c -5.24  -3.56
iter:   7 09:52:37  -115.600245c -5.59  -3.73
iter:   8 09:54:14  -115.600215c -5.93  -3.84
iter:   9 09:54:51  -115.600228c -6.13  -3.96
iter:  10 09:55:27  -115.601021c -6.19  -4.11c
iter:  11 09:56:03  -115.600245c -6.48  -3.79
iter:  12 09:58:12  -115.600229c -6.96  -4.31c
iter:  13 09:58:48  -115.600156c -7.06  -4.41c
iter:  14 09:59:23  -115.600113c -6.96  -4.53c
iter:  15 09:59:59  -115.600095c -7.32  -4.65c
iter:  16 10:00:35  -115.600090c -7.78c -4.75c

Converged after 16 iterations.

Dipole moment: (-4.147521, -6.380464, 0.026664) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -194.612780
Potential:      +20.160668
External:        +0.000000
XC:             +63.142791
Entropy (-ST):   -2.281000
Local:           -3.150270
--------------------------
Free energy:   -116.740590
Extrapolated:  -115.600090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50530    1.33924
  0   301     -0.49993    1.31526
  0   302     -0.46624    1.15666
  0   303     -0.44478    1.05060

  1   300     -0.50375    1.33239
  1   301     -0.43086    0.98102
  1   302     -0.40284    0.84226
  1   303     -0.39113    0.78577


Fermi level: -0.43465

No gap

Forces in eV/Ang:
  0 Au   -0.00113   -0.00276   -0.01174
  1 Pd    0.00196   -0.00391   -0.00494
  2 Pd   -0.00145   -0.00043   -0.00699
  3 Au   -0.00340   -0.00009   -0.02421
  4 Pd    0.00291   -0.01232   -0.00338
  5 Au   -0.00017   -0.00239   -0.04326
  6 Pd   -0.00518   -0.00038   -0.00175
  7 Pd    0.00216    0.00355    0.00928
  8 Pd    0.00569   -0.00384    0.02329
  9 Pd   -0.00105   -0.00050   -0.00851
 10 Pd    0.00193    0.00783    0.00061
 11 Au    0.00589   -0.00958   -0.00117
 12 Pd   -0.00590   -0.00197   -0.01531
 13 Pd   -0.00269    0.00469   -0.01234
 14 Pd    0.00954    0.01438   -0.02298
 15 Au   -0.00519    0.00663    0.01036
 16 Pd   -0.00535   -0.00033    0.00989
 17 Pd   -0.00018   -0.00329   -0.00215
 18 Pd    0.00769    0.00446    0.02307
 19 Pd   -0.00004    0.00232    0.00801
 20 Pd   -0.00616   -0.00254   -0.00732
 21 Pd    0.00394   -0.00326    0.02648
 22 Pd    0.00338    0.00053    0.00009
 23 Pd    0.00776   -0.00108   -0.01540
 24 Pd   -0.00320   -0.01322   -0.02414
 25 Pd    0.00461   -0.01001    0.01282
 26 Pd    0.00166   -0.00481   -0.00929
 27 Pd   -0.00143    0.00045   -0.00261
 28 Pd   -0.00645   -0.00457    0.02144
 29 Pd    0.00177   -0.00369    0.01078
 30 Pd   -0.00490    0.00636    0.02330
 31 Pd    0.00142   -0.00216    0.00656
 32 Pd    0.00594   -0.00313   -0.00990
 33 Pd   -0.00307   -0.00659    0.00196
 34 Pd   -0.01372    0.01296   -0.00292
 35 Au    0.00539    0.00685   -0.03405
 36 Pd    0.00387    0.00421    0.00693
 37 Pd    0.00586    0.00820   -0.00012
 38 Pd   -0.00911    0.00532    0.02542
 39 Au    0.00090    0.00494    0.02067

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    11.564    11.563   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     58.599    58.599   1.3% ||
Hamiltonian:                                 8.334     0.048   0.0% |
 Atomic:                                     1.581     0.776   0.0% |
  XC Correction:                             0.805     0.805   0.0% |
 Calculate atomic Hamiltonians:              4.245     4.245   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.032     0.032   0.0% |
 XC 3D grid:                                 2.424     2.424   0.1% |
LCAO initialization:                        56.664     0.371   0.0% |
 LCAO eigensolver:                           5.433     0.001   0.0% |
  Calculate projections:                     0.027     0.027   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.258     0.258   0.0% |
  Potential matrix:                          5.090     5.090   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              49.640    49.640   1.1% |
 Set positions (LCAO WFS):                   1.220     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.683     0.683   0.0% |
  ST tci:                                    0.228     0.228   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.417     0.417   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4216.735   294.430   6.7% |--|
 Davidson:                                3455.065   714.511  16.3% |------|
  Apply H:                                 376.158   368.860   8.4% |--|
   HMM T:                                    7.299     7.299   0.2% |
  Subspace diag:                           577.590     0.028   0.0% |
   calc_h_matrix:                          410.489   102.481   2.3% ||
    Apply H:                               308.008   300.022   6.9% |--|
     HMM T:                                  7.986     7.986   0.2% |
   diagonalize:                             11.592    11.592   0.3% |
   rotate_psi:                             155.481   155.481   3.6% ||
  calc. matrices:                         1235.497   617.857  14.1% |-----|
   Apply H:                                617.640   602.837  13.8% |-----|
    HMM T:                                  14.803    14.803   0.3% |
  diagonalize:                             260.423   260.423   6.0% |-|
  rotate_psi:                              290.886   290.886   6.6% |--|
 Density:                                  278.758     0.005   0.0% |
  Atomic density matrices:                   1.153     1.153   0.0% |
  Mix:                                     108.846   108.846   2.5% ||
  Multipole moments:                         0.084     0.084   0.0% |
  Pseudo density:                          168.670   168.666   3.9% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              175.151     1.030   0.0% |
  Atomic:                                   34.631    16.900   0.4% |
   XC Correction:                           17.731    17.731   0.4% |
  Calculate atomic Hamiltonians:            86.100    86.100   2.0% ||
  Communicate:                               0.342     0.342   0.0% |
  Poisson:                                   0.681     0.681   0.0% |
  XC 3D grid:                               52.367    52.367   1.2% |
 Orthonormalize:                            13.330     0.002   0.0% |
  calc_s_matrix:                             2.154     2.154   0.0% |
  inverse-cholesky:                          0.194     0.194   0.0% |
  projections:                               7.366     7.366   0.2% |
  rotate_psi_s:                              3.615     3.615   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      23.247    23.247   0.5% |
-------------------------------------------------------------------
Total:                                              4375.588 100.0%

Memory usage: 1001.93 MiB
Date: Mon Mar 27 10:00:47 2023
