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

User:   lacmarco@node429.cluster
Date:   Mon Mar 27 09:28:59 2023
Arch:   x86_64
Pid:    32670
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -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: 183.94 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

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

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999106    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     6.999106    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 Au     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999106    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     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016344   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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 09:31:29  -147.931726
iter:   2 09:32:25  -141.725822  -1.32  -1.21
iter:   3 09:33:20  -161.823240  -1.36  -1.26
iter:   4 09:34:14  -133.395371  -1.51  -1.19
iter:   5 09:35:08  -123.339741  -0.64  -1.33
iter:   6 09:36:03  -118.099883  -1.75  -1.70
iter:   7 09:36:59  -116.250152  -2.19  -1.78
iter:   8 09:37:53  -117.806809  -2.14  -1.87
iter:   9 09:38:47  -115.471279  -2.24  -1.87
iter:  10 09:39:42  -115.134909  -2.89  -2.06
iter:  11 09:40:37  -114.844621  -2.85  -2.11
iter:  12 09:41:32  -114.793626  -2.86  -2.23
iter:  13 09:42:28  -114.753909c -3.18  -2.28
iter:  14 09:43:23  -114.569725c -3.04  -2.35
iter:  15 09:44:17  -114.580683c -3.43  -2.59
iter:  16 09:45:12  -114.529601c -3.75  -2.66
iter:  17 09:46:07  -114.529409c -4.05  -2.94
iter:  18 09:47:02  -114.525032c -4.35  -3.05
iter:  19 09:47:57  -114.523850c -4.74  -3.29
iter:  20 09:48:52  -114.523489c -5.27  -3.49
iter:  21 09:49:48  -114.522298c -5.54  -3.54
iter:  22 09:50:43  -114.522761c -5.81  -3.61
iter:  23 09:51:38  -114.522340c -5.99  -3.63
iter:  24 09:52:33  -114.522601c -6.51  -3.70
iter:  25 09:53:28  -114.522399c -6.02  -3.72
iter:  26 09:54:24  -114.522357c -6.47  -3.85
iter:  27 09:55:20  -114.522813c -6.40  -3.89
iter:  28 09:56:17  -114.522319c -6.74  -3.82
iter:  29 09:57:15  -114.522531c -6.58  -3.97
iter:  30 09:58:13  -114.522432c -6.57  -3.98
iter:  31 09:59:11  -114.522636c -6.71  -4.15c
iter:  32 10:00:09  -114.522663c -7.01  -4.14c
iter:  33 10:01:07  -114.522524c -6.71  -4.27c
iter:  34 10:02:05  -114.522674c -7.64c -4.31c

Converged after 34 iterations.

Dipole moment: (-3.990997, 0.132433, -0.022099) |e|*Ang

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

Kinetic:       -175.896482
Potential:       +5.609953
External:        +0.000000
XC:             +60.054258
Entropy (-ST):   -2.231558
Local:           -3.174624
--------------------------
Free energy:   -115.638453
Extrapolated:  -114.522674

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.49547    1.46290
  0   301     -0.47200    1.36584
  0   302     -0.41658    1.10614
  0   303     -0.38958    0.97152

  1   300     -0.44738    1.25478
  1   301     -0.42547    1.14983
  1   302     -0.40972    1.07207
  1   303     -0.38739    0.96057


Fermi level: -0.39528

No gap

Forces in eV/Ang:
  0 Pd    0.00034    0.00023    0.20122
  1 Pd    0.00604    0.00411    0.24881
  2 Pd    0.00043    0.11325   -0.22364
  3 Pd   -0.00352    0.10627   -0.53081
  4 Au   -0.00002    0.36326   -0.36342
  5 Pd    0.00600    0.40817   -0.15453
  6 Pd    0.00028    0.38091    0.19804
  7 Au   -0.21287    0.16162    0.49574
  8 Pd    0.00045    0.00115    0.04758
  9 Pd   -0.06869    0.19618   -0.05530
 10 Pd    0.00034   -0.00246    0.24189
 11 Pd    0.00363    0.00057    0.20038
 12 Pd    0.00042   -0.11178   -0.50607
 13 Pd   -0.00844   -0.10551   -0.21577
 14 Pd    0.00027   -0.27927    0.03431
 15 Au    0.00524   -0.54926   -0.18663
 16 Pd    0.00027   -0.37331    0.47074
 17 Pd   -0.01055   -0.11057    0.19478
 18 Pd    0.00041    0.00020   -0.24446
 19 Pd   -0.07018   -0.19642   -0.00391
 20 Pd    0.00034    0.00069    0.20692
 21 Pd   -0.00536    0.00411    0.24881
 22 Pd    0.00043    0.11422   -0.22466
 23 Pd    0.00437    0.10627   -0.53081
 24 Au   -0.00002    0.36961   -0.39177
 25 Pd   -0.00546    0.40817   -0.15453
 26 Pd    0.00028    0.53315    0.09108
 27 Au    0.21283    0.16161    0.49574
 28 Au   -0.00001   -0.00972    0.67468
 29 Pd    0.06952    0.19617   -0.05529
 30 Pd    0.00034   -0.00399    0.23737
 31 Pd   -0.00296    0.00057    0.20038
 32 Pd    0.00043   -0.11310   -0.50992
 33 Pd    0.00930   -0.10551   -0.21577
 34 Pd    0.00027   -0.27482   -0.02332
 35 Au   -0.00527   -0.54926   -0.18663
 36 Pd    0.00027   -0.53712    0.36412
 37 Pd    0.01110   -0.11057    0.19478
 38 Pd    0.00042   -0.00136   -0.24460
 39 Pd    0.07102   -0.19641   -0.00390

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988243    0.000023   10.020122    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994262    2.005859   10.024881    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988253    2.016773   11.983084    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993305    0.010627   11.952366    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988208    0.036326   13.974554    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994257    2.046265   13.995443    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988237    2.043539   16.036147    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.972371    0.016162   16.065917    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988254    0.000115   18.026549    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986789    2.025066   18.016262    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988244    4.010649   10.024189    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994021    6.016401   10.020038    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988252    6.005166   11.954841    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992814    4.000345   11.983871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988237    3.982969   14.014327    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994181    5.961418   13.992232    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988237    5.979013   16.063418    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992603    3.999838   16.035821    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988251    4.010916   17.997346    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986640    5.996702   18.021400    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999139    0.000069   10.020692    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982226    2.005859   10.024881    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999148    2.016870   11.982982    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983199    0.010627   11.952366    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999104    0.036961   13.971718    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982216    2.046265   13.995443    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999134    2.058762   16.025452    ( 0.0000,  0.0000,  0.0000)
  27 Au     1.004045    0.016161   16.065917    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999104   -0.000972   18.089260    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.989714    2.025065   18.016262    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999139    4.010496   10.023737    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982466    6.016401   10.020038    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999148    6.005034   11.954456    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983692    4.000345   11.983871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999133    3.983414   14.008564    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982235    5.961418   13.992233    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999133    5.962632   16.052756    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983872    3.999838   16.035821    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999148    4.010759   17.997332    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.989864    5.996703   18.021401    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:03:30  -133.126185  -1.05
iter:   2 10:04:28  -222.183593  -0.69  -1.59
iter:   3 10:05:26  -125.827081  -1.42  -1.19
iter:   4 10:06:23  -116.497080  -1.79  -1.79
iter:   5 10:07:20  -115.440726  -2.49  -2.11
iter:   6 10:08:18  -114.956769  -2.28  -2.28
iter:   7 10:09:17  -114.902132  -3.35  -2.53
iter:   8 10:10:14  -115.042604c -3.38  -2.57
iter:   9 10:11:11  -114.835558c -3.80  -2.43
iter:  10 10:12:11  -114.821006c -4.03  -2.74
iter:  11 10:13:10  -114.814686c -4.48  -2.88
iter:  12 10:14:08  -114.806990c -4.31  -2.97
iter:  13 10:15:06  -114.808656c -4.31  -3.15
iter:  14 10:16:04  -114.809740c -4.89  -3.24
iter:  15 10:17:01  -114.861624c -4.52  -3.25
iter:  16 10:17:59  -114.806674c -4.59  -2.81
iter:  17 10:18:57  -114.806674c -5.41  -3.74
iter:  18 10:19:55  -114.806636c -5.88  -3.82
iter:  19 10:20:53  -114.806517c -6.12  -3.92
iter:  20 10:21:50  -114.806403c -6.07  -3.99
iter:  21 10:22:48  -114.807013c -6.37  -4.10c
iter:  22 10:23:46  -114.806221c -6.48  -3.94
iter:  23 10:24:45  -114.806526c -6.44  -4.02c
iter:  24 10:25:42  -114.806584c -6.93  -4.47c
iter:  25 10:26:39  -114.806582c -7.28  -4.47c
iter:  26 10:27:38  -114.806519c -7.19  -4.52c
iter:  27 10:28:36  -114.806401c -7.50c -4.68c

Converged after 27 iterations.

Dipole moment: (-3.604330, -5.584849, -0.028244) |e|*Ang

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

Kinetic:       -177.127728
Potential:       +6.474193
External:        +0.000000
XC:             +60.187235
Entropy (-ST):   -2.265346
Local:           -3.207427
--------------------------
Free energy:   -115.939074
Extrapolated:  -114.806401

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.48387    1.42259
  0   301     -0.44684    1.25960
  0   302     -0.41196    1.09102
  0   303     -0.38690    0.96599

  1   300     -0.44478    1.24999
  1   301     -0.42611    1.16060
  1   302     -0.40491    1.05597
  1   303     -0.38047    0.93391


Fermi level: -0.39370

No gap

Forces in eV/Ang:
  0 Pd    0.00029    0.03242   -0.02614
  1 Pd    0.00309    0.04689   -0.00049
  2 Pd    0.00028    0.06631   -0.09762
  3 Pd   -0.00573   -0.03312   -0.02408
  4 Au    0.00012   -0.08234   -0.01706
  5 Pd   -0.00152    0.02643   -0.03145
  6 Pd    0.00014    0.04666   -0.01228
  7 Au    0.10670   -0.06019   -0.14062
  8 Pd    0.00030    0.02203    0.18455
  9 Pd   -0.00356    0.13607    0.10794
 10 Pd    0.00028   -0.03687   -0.00647
 11 Pd    0.00134   -0.04071   -0.02267
 12 Pd    0.00014    0.00012   -0.01517
 13 Pd   -0.00822   -0.03498   -0.11394
 14 Pd    0.00019   -0.05654   -0.03897
 15 Au   -0.00212    0.12746    0.01274
 16 Pd    0.00016    0.01361   -0.08819
 17 Pd   -0.03261   -0.00976    0.02736
 18 Pd    0.00033   -0.03278    0.07888
 19 Pd   -0.00520   -0.11427    0.09815
 20 Pd    0.00029    0.03233   -0.02026
 21 Pd   -0.00254    0.04689   -0.00048
 22 Pd    0.00028    0.06976   -0.10452
 23 Pd    0.00599   -0.03312   -0.02408
 24 Au    0.00012   -0.08482    0.11953
 25 Pd    0.00182    0.02643   -0.03146
 26 Pd    0.00016   -0.09398    0.04846
 27 Au   -0.10641   -0.06020   -0.14047
 28 Au    0.00013    0.00993    0.29482
 29 Pd    0.00415    0.13593    0.10794
 30 Pd    0.00027   -0.03729   -0.00712
 31 Pd   -0.00076   -0.04070   -0.02268
 32 Pd    0.00013   -0.00226   -0.02019
 33 Pd    0.00880   -0.03497   -0.11392
 34 Pd    0.00017   -0.04966   -0.11049
 35 Au    0.00248    0.12746    0.01274
 36 Pd    0.00014    0.12946   -0.02632
 37 Pd    0.03314   -0.00976    0.02737
 38 Pd    0.00033   -0.03363    0.07464
 39 Pd    0.00576   -0.11412    0.09812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988275    0.003196   10.019132    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994611    2.010477   10.026770    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988284    2.024140   11.971795    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992717    0.008215   11.945879    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988220    0.031101   13.970056    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994155    2.052028   13.991165    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988254    2.051067   16.036488    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981150    0.011533   16.056024    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988287    0.002279   18.044968    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985906    2.039900   18.026387    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988273    4.007024   10.025439    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994180    6.012424   10.019380    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988269    6.004307   11.949418    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991944    3.996103   11.971049    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988258    3.975265   14.010783    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994014    5.969607   13.992026    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988255    5.977438   16.058457    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989332    3.998023   16.040013    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988287    4.007712   18.003157    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985586    5.983998   18.030968    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999170    0.003236   10.020321    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981936    2.010477   10.026770    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999179    2.024581   11.971011    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983820    0.008215   11.945880    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999116    0.031543   13.980359    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982351    2.052028   13.991164    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999151    2.053721   16.030900    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.995295    0.011533   16.056039    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999117   -0.000076   18.123344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990660    2.039885   18.026389    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999169    4.006819   10.024889    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982368    6.012424   10.019381    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999164    6.003933   11.948512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984625    3.996103   11.971050    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999152    3.976418   13.997577    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982437    5.969607   13.992026    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999149    5.971112   16.053016    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.987200    3.998023   16.040014    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999183    4.007460   18.002727    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990979    5.984013   18.030967    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:30:06  -119.857673  -2.28
iter:   2 10:31:05  -167.429157  -1.21  -1.87
iter:   3 10:32:05  -119.769620  -1.87  -1.39
iter:   4 10:33:05  -115.032190  -2.27  -1.96
iter:   5 10:34:06  -114.885815  -3.21  -2.63
iter:   6 10:35:09  -114.879574c -3.71  -2.84
iter:   7 10:36:11  -114.856527c -4.23  -2.81
iter:   8 10:37:12  -114.846991c -4.34  -2.98
iter:   9 10:38:13  -114.838044c -4.51  -3.08
iter:  10 10:39:15  -114.836094c -4.91  -3.35
iter:  11 10:40:18  -114.834975c -5.54  -3.53
iter:  12 10:41:21  -114.835091c -5.56  -3.67
iter:  13 10:42:22  -114.834337c -5.61  -3.74
iter:  14 10:43:25  -114.833820c -6.05  -3.92
iter:  15 10:44:26  -114.834117c -6.12  -3.77
iter:  16 10:45:28  -114.833737c -6.39  -4.16c
iter:  17 10:46:30  -114.834022c -6.47  -4.15c
iter:  18 10:47:31  -114.833904c -7.00  -4.42c
iter:  19 10:48:34  -114.834027c -7.07  -4.55c
iter:  20 10:49:34  -114.833966c -7.24  -4.50c
iter:  21 10:50:37  -114.833885c -7.42c -4.71c

Converged after 21 iterations.

Dipole moment: (-3.638842, -4.878695, -0.030152) |e|*Ang

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

Kinetic:       -180.453051
Potential:       +9.242195
External:        +0.000000
XC:             +60.702379
Entropy (-ST):   -2.267832
Local:           -3.191492
--------------------------
Free energy:   -115.967801
Extrapolated:  -114.833885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.48646    1.42524
  0   301     -0.44416    1.23791
  0   302     -0.41411    1.09203
  0   303     -0.38975    0.97052

  1   300     -0.44654    1.24910
  1   301     -0.42896    1.16503
  1   302     -0.40749    1.05913
  1   303     -0.38379    0.94077


Fermi level: -0.39565

No gap

Forces in eV/Ang:
  0 Pd    0.00026    0.02124   -0.03917
  1 Pd    0.00136    0.00820   -0.05362
  2 Pd    0.00017   -0.02522   -0.01131
  3 Pd    0.01612   -0.00013    0.00773
  4 Au    0.00012    0.02610   -0.02040
  5 Pd    0.00414   -0.02633   -0.03412
  6 Pd    0.00019   -0.08720    0.00876
  7 Au    0.01016    0.01478    0.08385
  8 Pd    0.00025    0.01865    0.02155
  9 Pd    0.00031    0.02636    0.04831
 10 Pd    0.00028   -0.00472   -0.06612
 11 Pd    0.00063   -0.02418   -0.04282
 12 Pd    0.00020   -0.01631    0.00693
 13 Pd   -0.00967    0.04279   -0.00826
 14 Pd    0.00018    0.03004   -0.05259
 15 Au    0.00346   -0.02169   -0.03542
 16 Pd    0.00019    0.03904   -0.00735
 17 Pd    0.02720    0.02552   -0.02442
 18 Pd    0.00031   -0.00051    0.08122
 19 Pd   -0.00270   -0.04316    0.04213
 20 Pd    0.00026    0.02069   -0.02972
 21 Pd   -0.00080    0.00820   -0.05362
 22 Pd    0.00017   -0.04976    0.00084
 23 Pd   -0.01572   -0.00013    0.00772
 24 Au    0.00016    0.02357   -0.04157
 25 Pd   -0.00380   -0.02634   -0.03410
 26 Pd    0.00020   -0.05915    0.05908
 27 Au   -0.00985    0.01477    0.08389
 28 Au    0.00014    0.00865    0.16211
 29 Pd    0.00007    0.02629    0.04830
 30 Pd    0.00028   -0.00416   -0.06678
 31 Pd   -0.00011   -0.02418   -0.04282
 32 Pd    0.00020    0.00373    0.01381
 33 Pd    0.01003    0.04280   -0.00825
 34 Pd    0.00017    0.02732   -0.03526
 35 Au   -0.00314   -0.02168   -0.03539
 36 Pd    0.00019    0.02743    0.03910
 37 Pd   -0.02675    0.02553   -0.02437
 38 Pd    0.00036   -0.00380    0.04034
 39 Pd    0.00307   -0.04308    0.04211

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988316    0.006780   10.014474    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994898    2.013046   10.021487    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988315    2.023904   11.966260    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994389    0.007497   11.943843    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988239    0.032796   13.965644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994610    2.051483   13.985494    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988282    2.043996   16.037884    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.985117    0.011855   16.063006    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988328    0.005210   18.053954    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985547    2.048391   18.035479    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988317    4.005208   10.018465    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994314    6.008219   10.014409    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988299    6.001962   11.947692    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990502    3.999487   11.965346    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988287    3.975734   14.003455    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994367    5.969220   13.987580    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988283    5.980969   16.056477    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991355    4.000228   16.038871    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988336    4.006537   18.014347    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984813    5.974287   18.039210    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999211    0.006754   10.016989    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981735    2.013046   10.021488    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999210    2.021602   11.966656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982206    0.007497   11.943843    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999138    0.032884   13.978010    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981948    2.051482   13.985496    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999181    2.045747   16.039810    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.991374    0.011854   16.063031    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999137    0.001232   18.154993    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991088    2.048362   18.035479    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999213    4.005048   10.017798    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982318    6.008219   10.014410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999194    6.003840   11.947402    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.986132    3.999488   11.965349    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999179    3.976819   13.989608    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982134    5.969222   13.987583    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999177    5.976575   16.058138    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.985249    4.000230   16.038878    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999238    4.005867   18.009000    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991817    5.974317   18.039206    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 10:52:08  -116.720084  -2.58
iter:   2 10:53:10  -141.675633  -1.60  -2.07
iter:   3 10:54:11  -117.021955  -2.20  -1.55
iter:   4 10:55:13  -114.897731  -2.62  -2.10
iter:   5 10:56:15  -114.865611  -3.64  -2.84
iter:   6 10:57:15  -114.854339c -4.06  -3.01
iter:   7 10:58:17  -114.850468c -4.73  -3.23
iter:   8 10:59:19  -114.850532c -4.94  -3.42
iter:   9 11:00:21  -114.847882c -5.26  -3.44
iter:  10 11:01:21  -114.848568c -5.79  -3.69
iter:  11 11:02:23  -114.847949c -5.98  -3.65
iter:  12 11:03:25  -114.847132c -5.70  -3.80
iter:  13 11:04:28  -114.847123c -6.30  -3.90
iter:  14 11:05:30  -114.847029c -6.32  -3.96
iter:  15 11:06:32  -114.847129c -6.44  -4.09c
iter:  16 11:07:34  -114.847009c -7.04  -4.36c
iter:  17 11:08:36  -114.847091c -6.76  -4.34c
iter:  18 11:09:37  -114.847061c -7.38  -4.79c
iter:  19 11:10:38  -114.847089c -7.63c -4.90c

Converged after 19 iterations.

Dipole moment: (-3.701048, -5.490619, -0.031898) |e|*Ang

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

Kinetic:       -184.188998
Potential:      +12.375670
External:        +0.000000
XC:             +61.298914
Entropy (-ST):   -2.268112
Local:           -3.198619
--------------------------
Free energy:   -115.981145
Extrapolated:  -114.847089

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.49004    1.42912
  0   301     -0.44691    1.23847
  0   302     -0.41582    1.08752
  0   303     -0.39198    0.96852

  1   300     -0.45011    1.25351
  1   301     -0.43328    1.17324
  1   302     -0.41258    1.07142
  1   303     -0.38749    0.94612


Fermi level: -0.39828

No gap

Forces in eV/Ang:
  0 Pd    0.00025   -0.00076   -0.02439
  1 Pd    0.00194   -0.00186   -0.04729
  2 Pd    0.00017   -0.02144   -0.01093
  3 Pd   -0.00098   -0.00454   -0.01942
  4 Au    0.00017    0.01170    0.01484
  5 Pd    0.00581   -0.01383    0.00068
  6 Pd    0.00021   -0.02196    0.00760
  7 Au    0.00200    0.00293    0.09635
  8 Pd    0.00018    0.00285   -0.00603
  9 Pd   -0.00199   -0.00119    0.02225
 10 Pd    0.00027    0.00212   -0.06461
 11 Pd    0.00110    0.00092   -0.03738
 12 Pd    0.00022    0.01551   -0.02574
 13 Pd    0.00578    0.00938   -0.00879
 14 Pd    0.00016    0.00613   -0.00126
 15 Au    0.00607   -0.00236    0.00501
 16 Pd    0.00020    0.02284    0.01950
 17 Pd    0.00915   -0.00365   -0.02707
 18 Pd    0.00026    0.00365    0.01612
 19 Pd   -0.00380   -0.00474    0.01545
 20 Pd    0.00024   -0.00132   -0.03204
 21 Pd   -0.00142   -0.00186   -0.04729
 22 Pd    0.00018   -0.01277   -0.00618
 23 Pd    0.00143   -0.00454   -0.01942
 24 Au    0.00018    0.01244   -0.01036
 25 Pd   -0.00544   -0.01382    0.00071
 26 Pd    0.00021   -0.01065    0.02633
 27 Au   -0.00162    0.00293    0.09635
 28 Au    0.00013   -0.00492    0.08015
 29 Pd    0.00232   -0.00119    0.02224
 30 Pd    0.00027    0.00184   -0.05092
 31 Pd   -0.00061    0.00092   -0.03735
 32 Pd    0.00023    0.00711   -0.02310
 33 Pd   -0.00543    0.00939   -0.00878
 34 Pd    0.00019    0.00328    0.01553
 35 Au   -0.00573   -0.00237    0.00503
 36 Pd    0.00021    0.01778    0.03756
 37 Pd   -0.00871   -0.00365   -0.02706
 38 Pd    0.00031    0.00455    0.01764
 39 Pd    0.00412   -0.00472    0.01546

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988388    0.009124   10.007862    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995471    2.015167   10.011375    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988368    2.022137   11.958614    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994776    0.005703   11.937545    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988280    0.034175   13.964989    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995811    2.050523   13.981878    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988335    2.039244   16.039975    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.989693    0.011214   16.080397    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988387    0.007619   18.062120    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.984771    2.056194   18.046303    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988392    4.003748   10.004356    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994615    6.005400   10.005452    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988356    6.003422   11.940718    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990647    4.001391   11.957566    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988333    3.974760   13.999016    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.995551    5.970888   13.986433    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988336    5.986044   16.057730    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992921    4.000002   16.034809    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988414    4.005749   18.023724    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983485    5.965512   18.048305    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999281    0.008968   10.009777    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.981310    2.015168   10.011376    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999266    2.020274   11.960170    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981933    0.005703   11.937544    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.999184    0.034185   13.977561    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.980843    2.050523   13.981885    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999236    2.039018   16.049961    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.986893    0.011211   16.080431    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.999173    0.001186   18.192977    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991972    2.056154   18.046302    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999289    4.003542   10.006038    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982160    6.005400   10.005456    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999253    6.004724   11.941016    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.986097    4.001393   11.957572    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999231    3.975515   13.985715    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.981043    5.970890   13.986441    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999232    5.984460   16.067181    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983811    4.000004   16.034821    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999326    4.005028   18.016379    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.993248    5.965555   18.048302    ( 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   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:12:11  -116.284283  -2.40
iter:   2 11:13:13  -127.337823  -1.90  -2.13
iter:   3 11:14:15  -115.566383  -2.28  -1.73
iter:   4 11:15:12  -114.924249  -3.02  -2.35
iter:   5 11:16:08  -114.896669  -3.65  -2.76
iter:   6 11:17:04  -114.867191c -4.40  -2.82
iter:   7 11:18:01  -114.860087c -4.75  -3.11
iter:   8 11:19:05  -114.857412c -4.61  -3.28
iter:   9 11:20:01  -114.856632c -5.34  -3.48
iter:  10 11:20:59  -114.855921c -5.77  -3.60
iter:  11 11:21:53  -114.856290c -5.89  -3.68
iter:  12 11:22:40  -114.855639c -5.72  -3.77
iter:  13 11:23:37  -114.855609c -6.28  -3.80
iter:  14 11:24:34  -114.855356c -6.46  -4.03c
iter:  15 11:25:30  -114.855374c -6.28  -4.00
iter:  16 11:26:29  -114.855529c -6.69  -4.31c
iter:  17 11:27:26  -114.855345c -7.30  -4.35c
iter:  18 11:28:24  -114.855451c -7.22  -4.43c
iter:  19 11:29:21  -114.855384c -7.28  -4.57c
iter:  20 11:30:19  -114.855418c -7.81c -4.71c

Converged after 20 iterations.

Dipole moment: (-3.773891, -5.697574, -0.033775) |e|*Ang

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

Kinetic:       -188.417971
Potential:      +15.855961
External:        +0.000000
XC:             +62.064762
Entropy (-ST):   -2.268847
Local:           -3.223747
--------------------------
Free energy:   -115.989842
Extrapolated:  -114.855418

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.49410    1.43138
  0   301     -0.45126    1.24245
  0   302     -0.41845    1.08312
  0   303     -0.39462    0.96419

  1   300     -0.45575    1.26345
  1   301     -0.43930    1.18538
  1   302     -0.41886    1.08515
  1   303     -0.39318    0.95701


Fermi level: -0.40179

No gap

Forces in eV/Ang:
  0 Pd    0.00022   -0.01095   -0.02108
  1 Pd    0.00116   -0.01220   -0.02392
  2 Pd    0.00018   -0.00392   -0.00062
  3 Pd   -0.00214    0.00532   -0.01511
  4 Au    0.00021    0.00497    0.03762
  5 Pd    0.00145   -0.02020    0.01843
  6 Pd    0.00020    0.01167    0.00826
  7 Au   -0.00205    0.00889    0.04725
  8 Pd    0.00012   -0.00478   -0.00488
  9 Pd   -0.00080   -0.01514   -0.00256
 10 Pd    0.00025    0.00835   -0.02354
 11 Pd    0.00081    0.01405   -0.02585
 12 Pd    0.00024    0.00245   -0.01634
 13 Pd    0.00077   -0.00223    0.00561
 14 Pd    0.00017    0.01051    0.01045
 15 Au    0.00351    0.00093    0.01373
 16 Pd    0.00020   -0.01043    0.02721
 17 Pd    0.00044   -0.00645    0.00085
 18 Pd    0.00012    0.00715   -0.04302
 19 Pd   -0.00286    0.01088   -0.00396
 20 Pd    0.00022   -0.01120   -0.02475
 21 Pd   -0.00071   -0.01220   -0.02391
 22 Pd    0.00019   -0.00144   -0.00391
 23 Pd    0.00262    0.00532   -0.01511
 24 Au    0.00022    0.00804    0.00602
 25 Pd   -0.00109   -0.02021    0.01844
 26 Pd    0.00021    0.01956    0.00493
 27 Au    0.00248    0.00889    0.04724
 28 Au    0.00016   -0.00682    0.00363
 29 Pd    0.00113   -0.01510   -0.00255
 30 Pd    0.00025    0.00819   -0.02208
 31 Pd   -0.00034    0.01405   -0.02586
 32 Pd    0.00023   -0.00004   -0.01918
 33 Pd   -0.00040   -0.00224    0.00559
 34 Pd    0.00017    0.00939    0.03606
 35 Au   -0.00312    0.00094    0.01373
 36 Pd    0.00023   -0.01872    0.02472
 37 Pd   -0.00008   -0.00646    0.00085
 38 Pd    0.00016    0.01139   -0.01762
 39 Pd    0.00320    0.01082   -0.00395

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.321    16.320   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.582    89.582   1.2% |
Hamiltonian:                                12.259     0.077   0.0% |
 Atomic:                                     1.701     0.660   0.0% |
  XC Correction:                             1.040     1.040   0.0% |
 Calculate atomic Hamiltonians:              6.843     6.843   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 3.580     3.580   0.0% |
LCAO initialization:                        80.350     0.433   0.0% |
 LCAO eigensolver:                           7.291     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.479     0.479   0.0% |
  Potential matrix:                          6.649     6.649   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              70.769    70.769   1.0% |
 Set positions (LCAO WFS):                   1.857     0.437   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.959     0.959   0.0% |
  ST tci:                                    0.351     0.351   0.0% |
  mktci:                                     0.107     0.107   0.0% |
PWDescriptor:                                0.524     0.524   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                7060.449   204.360   2.8% ||
 Davidson:                                6102.871  1341.188  18.4% |------|
  Apply H:                                 484.308   475.880   6.5% |--|
   HMM T:                                    8.428     8.428   0.1% |
  Subspace diag:                           997.599     0.035   0.0% |
   calc_h_matrix:                          677.373   195.096   2.7% ||
    Apply H:                               482.277   473.587   6.5% |--|
     HMM T:                                  8.691     8.691   0.1% |
   diagonalize:                             22.489    22.489   0.3% |
   rotate_psi:                             297.702   297.702   4.1% |-|
  calc. matrices:                         2182.014  1233.693  16.9% |------|
   Apply H:                                948.320   931.500  12.8% |----|
    HMM T:                                  16.820    16.820   0.2% |
  diagonalize:                             490.069   490.069   6.7% |--|
  rotate_psi:                              607.694   607.694   8.3% |--|
 Density:                                  441.611     0.007   0.0% |
  Atomic density matrices:                   1.627     1.627   0.0% |
  Mix:                                     174.821   174.821   2.4% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          265.014   265.008   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              287.727     1.462   0.0% |
  Atomic:                                   52.624    29.869   0.4% |
   XC Correction:                           22.756    22.756   0.3% |
  Calculate atomic Hamiltonians:           152.116   152.116   2.1% ||
  Communicate:                               0.030     0.030   0.0% |
  Poisson:                                   1.238     1.238   0.0% |
  XC 3D grid:                               80.256    80.256   1.1% |
 Orthonormalize:                            23.879     0.003   0.0% |
  calc_s_matrix:                             4.232     4.232   0.1% |
  inverse-cholesky:                          0.336     0.336   0.0% |
  projections:                              12.881    12.881   0.2% |
  rotate_psi_s:                              6.428     6.428   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.176    37.176   0.5% |
-------------------------------------------------------------------
Total:                                              7296.690 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 11:30:35 2023
