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

User:   lacmarco@node044.cluster
Date:   Mon Mar 27 10:53:52 2023
Arch:   x86_64
Pid:    82259
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.01 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:56:09  -154.025396
iter:   2 10:56:57  -143.473291  -1.23  -1.19
iter:   3 10:57:46  -136.243575  -1.63  -1.27
iter:   4 10:58:34  -126.609940  -0.70  -1.31
iter:   5 10:59:22  -139.099441  -1.28  -1.61
iter:   6 11:00:10  -122.161885  -1.72  -1.54
iter:   7 11:00:59  -119.662415  -2.16  -1.85
iter:   8 11:01:47  -118.704935  -2.28  -1.94
iter:   9 11:02:36  -118.485008  -2.55  -2.04
iter:  10 11:03:25  -118.406103c -2.96  -2.12
iter:  11 11:04:14  -118.343570c -3.23  -2.16
iter:  12 11:05:03  -118.079127  -2.73  -2.23
iter:  13 11:05:52  -118.062934c -3.40  -2.45
iter:  14 11:06:40  -118.037175c -4.06  -2.59
iter:  15 11:07:29  -118.032157c -3.76  -2.67
iter:  16 11:08:19  -118.011128c -3.82  -2.82
iter:  17 11:09:08  -118.015016c -4.59  -3.17
iter:  18 11:09:57  -118.007667c -4.99  -3.11
iter:  19 11:10:47  -118.007503c -5.26  -3.33
iter:  20 11:11:37  -118.007713c -5.03  -3.38
iter:  21 11:12:26  -118.007243c -5.57  -3.49
iter:  22 11:13:14  -118.007265c -6.12  -3.60
iter:  23 11:13:59  -118.007087c -5.47  -3.63
iter:  24 11:14:44  -118.006634c -6.19  -3.59
iter:  25 11:15:30  -118.006382c -6.01  -3.79
iter:  26 11:16:15  -118.006381c -6.41  -3.96
iter:  27 11:16:59  -118.006448c -6.42  -4.03c
iter:  28 11:17:43  -118.006487c -6.64  -4.12c
iter:  29 11:18:28  -118.006631c -6.76  -4.16c
iter:  30 11:19:12  -118.006432c -6.92  -4.19c
iter:  31 11:19:56  -118.006536c -6.76  -4.18c
iter:  32 11:20:40  -118.006497c -7.34  -4.58c
iter:  33 11:21:25  -118.006473c -7.87c -4.85c

Converged after 33 iterations.

Dipole moment: (-4.503440, 0.160378, 0.101204) |e|*Ang

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

Kinetic:       -196.821608
Potential:      +24.050936
External:        +0.000000
XC:             +58.689475
Entropy (-ST):   -2.229541
Local:           -2.810507
--------------------------
Free energy:   -119.121244
Extrapolated:  -118.006473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36526    1.39169
  0   304     -0.35361    1.34131
  0   305     -0.34280    1.29268
  0   306     -0.30284    1.10137

  1   303     -0.30533    1.11367
  1   304     -0.29830    1.07887
  1   305     -0.28301    1.00255
  1   306     -0.25469    0.86185


Fermi level: -0.28250

No gap

Forces in eV/Ang:
  0 Au    0.12456    0.11844   -0.39885
  1 Pd    0.08227    0.07740    0.20571
  2 Pd    0.16582    0.14983    0.24166
  3 Pd    0.15635    0.26657    0.08135
  4 Pd   -0.13385    0.13578    0.04877
  5 Pd   -0.00804   -0.12215   -0.13259
  6 Pd   -0.14595   -0.29500   -0.09485
  7 Pd   -0.13655    0.24501    0.30825
  8 Pd   -0.02186   -0.00899   -0.26754
  9 Pd    0.10936   -0.35685    0.12494
 10 Pd    0.08653   -0.09224    0.10950
 11 Au    0.12001   -0.11797   -0.32797
 12 Pd   -0.10043   -0.13662    0.20647
 13 Pd    0.00541   -0.27597   -0.11359
 14 Pd   -0.25752   -0.13610   -0.11643
 15 Au   -0.18005    0.17011   -0.35500
 16 Pd   -0.27863    0.30958    0.03056
 17 Au    0.04513   -0.35274   -0.03768
 18 Au   -0.46620    0.00926    0.56915
 19 Pd   -0.00915    0.34961    0.28605
 20 Au    0.11547   -0.01135   -0.43839
 21 Pd   -0.09204    0.10099    0.09914
 22 Au   -0.12857    0.12931   -0.31741
 23 Pd   -0.16622    0.00819    0.09127
 24 Pd   -0.14896   -0.00069    0.35239
 25 Pd    0.13572    0.27392   -0.07079
 26 Pd    0.00262   -0.00452    0.01098
 27 Pd    0.14976   -0.15345    0.02891
 28 Pd    0.11248    0.11210    0.04741
 29 Pd    0.03276    0.12928   -0.12113
 30 Pd   -0.11094   -0.12152   -0.22116
 31 Pd   -0.07748   -0.08677    0.11166
 32 Au   -0.11999   -0.12807   -0.33287
 33 Pd    0.11890   -0.00261    0.07583
 34 Pd   -0.01197   -0.00045    0.22478
 35 Pd    0.27894   -0.26755   -0.26841
 36 Pd    0.13227    0.00331   -0.08953
 37 Au    0.36441    0.20113    0.26357
 38 Pd   -0.00527   -0.12135    0.05357
 39 Pd    0.25023   -0.11504    0.21518
 40 Pd    0.02155    0.11776   -0.06774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.000665    0.011844    9.960115    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001883    2.013187   10.020571    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004791    2.020431   12.029613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.009292    0.026657   12.013582    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974824    0.013578   14.015772    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992852    1.993232   13.997636    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973614    1.975947   16.006857    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980001    0.024501   16.047167    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986023   -0.000899   17.995036    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004592    1.969763   18.034283    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.996862    4.001671   10.010950    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.005657    6.004545    9.967203    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978166    6.002680   12.026095    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994198    3.983297   11.994089    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962457    3.997285   13.999251    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.975652    6.033353   13.975395    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960346    6.047300   16.019398    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.998170    3.975621   16.012574    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.941589    4.011821   18.078704    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992742    6.051303   18.050395    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.005203    4.009760   19.983398    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989900    0.010099   10.009914    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.969905    2.018378    9.968259    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982482    2.006267   12.014574    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.967866   -0.000069   12.040686    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012676    0.027392   14.003816    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983024    2.004995   14.011992    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014080    1.990103   16.019234    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994010    0.011210   16.021083    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002380    0.012928   18.009677    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971667    1.993296   17.999673    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.991356    4.002218   10.011166    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.970763    6.003535    9.966713    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010994    6.016081   12.013031    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981565    4.010849   12.027925    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.026998    3.984140   13.984054    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995989    6.016673   14.001941    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.035545    6.036455   16.042699    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982235    3.998760   16.021699    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.024127    3.999390   18.043307    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984917    6.028118   18.015015    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:22:33  -124.142906  -1.47
iter:   2 11:23:15  -151.196046  -1.32  -1.82
iter:   3 11:23:55  -120.370851  -1.84  -1.49
iter:   4 11:24:39  -119.084130  -2.28  -2.08
iter:   5 11:25:19  -118.640311  -3.07  -2.20
iter:   6 11:26:02  -118.510069  -3.03  -2.38
iter:   7 11:26:43  -118.283857  -3.71  -2.40
iter:   8 11:27:25  -118.242350c -3.24  -2.71
iter:   9 11:28:07  -118.238354c -4.07  -2.94
iter:  10 11:28:48  -118.235935c -4.68  -3.01
iter:  11 11:29:31  -118.233586c -4.62  -3.07
iter:  12 11:30:16  -118.238609c -4.59  -3.18
iter:  13 11:30:58  -118.234816c -4.89  -3.15
iter:  14 11:31:42  -118.232786c -5.41  -3.31
iter:  15 11:32:26  -118.232024c -5.16  -3.50
iter:  16 11:33:11  -118.231702c -5.30  -3.70
iter:  17 11:33:56  -118.231355c -5.81  -3.79
iter:  18 11:34:40  -118.231419c -6.16  -3.83
iter:  19 11:35:24  -118.231430c -6.08  -3.86
iter:  20 11:36:27  -118.231187c -6.41  -3.76
iter:  21 11:37:34  -118.231195c -6.55  -4.03c
iter:  22 11:38:40  -118.231194c -6.59  -4.09c
iter:  23 11:39:45  -118.231236c -6.94  -4.18c
iter:  24 11:40:48  -118.231212c -6.74  -4.24c
iter:  25 11:41:40  -118.231366c -6.78  -4.31c
iter:  26 11:42:24  -118.231211c -7.20  -4.19c
iter:  27 11:43:05  -118.231177c -7.27  -4.39c
iter:  28 11:43:47  -118.231175c -7.03  -4.53c
iter:  29 11:44:28  -118.231175c -7.75c -4.68c

Converged after 29 iterations.

Dipole moment: (-3.819183, -6.141432, 0.101017) |e|*Ang

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

Kinetic:       -203.958534
Potential:      +30.070867
External:        +0.000000
XC:             +59.617671
Entropy (-ST):   -2.228750
Local:           -2.846803
--------------------------
Free energy:   -119.345550
Extrapolated:  -118.231175

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37447    1.39985
  0   304     -0.35319    1.30686
  0   305     -0.34557    1.27196
  0   306     -0.31130    1.10722

  1   303     -0.31357    1.11842
  1   304     -0.30246    1.06336
  1   305     -0.28193    0.96080
  1   306     -0.26019    0.85313


Fermi level: -0.28978

No gap

Forces in eV/Ang:
  0 Au   -0.00371    0.02989   -0.05743
  1 Pd    0.03197    0.01842    0.03386
  2 Pd   -0.09296   -0.07058   -0.04029
  3 Pd   -0.04675   -0.01783   -0.09636
  4 Pd   -0.02005    0.05034   -0.03477
  5 Pd    0.00078   -0.02793    0.06981
  6 Pd   -0.00385    0.07380    0.04248
  7 Pd    0.03925   -0.03169   -0.01953
  8 Pd   -0.06078    0.01868   -0.02555
  9 Pd   -0.00215   -0.11256    0.08641
 10 Pd    0.00214   -0.04500    0.08225
 11 Au    0.02148   -0.01223   -0.07409
 12 Pd   -0.04198    0.07096   -0.18047
 13 Pd    0.01877    0.03696    0.00409
 14 Pd    0.00437   -0.02505    0.13709
 15 Au    0.09848   -0.03800    0.16306
 16 Pd    0.06365   -0.08794    0.00800
 17 Au   -0.04257    0.08803    0.06797
 18 Au   -0.16159   -0.01817    0.16983
 19 Pd   -0.02211    0.10022    0.00808
 20 Au    0.09984   -0.02475   -0.28180
 21 Pd   -0.01182    0.05244    0.07745
 22 Au   -0.01975    0.01929   -0.05969
 23 Pd    0.08514    0.00637   -0.03599
 24 Pd    0.06677    0.04988   -0.11196
 25 Pd   -0.01117   -0.00073    0.12155
 26 Pd    0.00142   -0.00721   -0.00334
 27 Pd    0.02329   -0.02115   -0.02284
 28 Pd   -0.01027    0.05220   -0.05991
 29 Pd    0.05624    0.09647    0.03515
 30 Pd   -0.05233   -0.09961   -0.05087
 31 Pd   -0.01354   -0.05432    0.07254
 32 Au   -0.00296   -0.01084   -0.12239
 33 Pd    0.01089   -0.00452   -0.00725
 34 Pd   -0.00751   -0.04969   -0.08369
 35 Pd   -0.01116    0.03382    0.05126
 36 Pd   -0.02621    0.00212    0.07043
 37 Au   -0.15693   -0.05320   -0.11856
 38 Pd    0.03600   -0.03567    0.03710
 39 Pd    0.13451   -0.05145    0.03988
 40 Pd    0.03390    0.10097    0.07654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002049    0.016602    9.948545    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.006342    2.016181   10.026974    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997568    2.015286   12.028890    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006694    0.028601   12.004811    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970861    0.020688   14.012883    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992819    1.988624   14.002945    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971149    1.979366   16.009887    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982108    0.024712   16.049526    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979454    0.000897   17.988611    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005921    1.953111   18.044954    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998309    3.995729   10.020973    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.009571    6.001614    9.954924    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972419    6.008051   12.010436    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996207    3.983191   11.992900    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.959257    3.992776   14.011719    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.983241    6.031851   13.987154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962951    6.042633   16.020656    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994426    3.979686   16.019040    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.918338    4.010081   18.104263    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.990335    6.066581   18.055282    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.017123    4.007050   19.948161    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987378    0.016931   10.019296    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.966048    2.022198    9.957612    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988893    2.007039   12.012161    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.972630    0.005057   12.034152    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013450    0.031200   14.015330    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983208    2.004189   14.011804    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.018601    1.985749   16.017291    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994547    0.018174   16.015585    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008635    0.024696   18.011580    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964705    1.981314   17.991299    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988863    3.995393   10.020219    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.968757    6.000603    9.949390    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013802    6.015578   12.013359    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980622    4.005725   12.022493    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.029803    3.983830   13.985527    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995165    6.016938   14.007925    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.024550    6.033828   16.034226    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985868    3.993366   16.026280    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041528    3.992461   18.050465    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.988713    6.040185   18.021937    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:45:32  -118.793544  -2.47
iter:   2 11:46:14  -123.238004  -2.29  -2.36
iter:   3 11:46:59  -118.468264  -2.67  -1.92
iter:   4 11:47:42  -118.287985  -3.48  -2.62
iter:   5 11:48:23  -118.284161c -4.34  -3.09
iter:   6 11:49:05  -118.278745c -4.48  -3.14
iter:   7 11:49:48  -118.276829c -4.65  -3.30
iter:   8 11:50:29  -118.276578c -5.11  -3.47
iter:   9 11:51:14  -118.276736c -5.60  -3.55
iter:  10 11:51:58  -118.276139c -5.58  -3.59
iter:  11 11:52:43  -118.276409c -5.64  -3.74
iter:  12 11:53:28  -118.276299c -6.12  -3.87
iter:  13 11:54:12  -118.276107c -6.09  -3.96
iter:  14 11:54:57  -118.275980c -6.28  -4.13c
iter:  15 11:55:41  -118.275971c -6.40  -4.22c
iter:  16 11:56:25  -118.275890c -6.75  -3.96
iter:  17 11:57:09  -118.275851c -7.12  -4.39c
iter:  18 11:57:53  -118.275858c -7.19  -4.50c
iter:  19 11:58:37  -118.275857c -7.34  -4.64c
iter:  20 11:59:21  -118.275877c -7.71c -4.78c

Converged after 20 iterations.

Dipole moment: (-3.638395, -8.441666, 0.098921) |e|*Ang

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

Kinetic:       -205.163779
Potential:      +31.000648
External:        +0.000000
XC:             +59.827840
Entropy (-ST):   -2.224910
Local:           -2.828130
--------------------------
Free energy:   -119.388332
Extrapolated:  -118.275877

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37683    1.39335
  0   304     -0.35718    1.30725
  0   305     -0.34906    1.27002
  0   306     -0.31515    1.10696

  1   303     -0.31818    1.12187
  1   304     -0.30570    1.06001
  1   305     -0.28702    0.96672
  1   306     -0.26185    0.84219


Fermi level: -0.29368

No gap

Forces in eV/Ang:
  0 Au   -0.01055    0.01486   -0.04987
  1 Pd    0.00129    0.00946    0.00929
  2 Pd   -0.04050   -0.02760   -0.02836
  3 Pd   -0.03404   -0.06860   -0.00740
  4 Pd    0.02969   -0.03740   -0.02588
  5 Pd    0.00365    0.01322    0.02774
  6 Pd    0.05264    0.06821    0.06701
  7 Pd   -0.00494   -0.00769   -0.01962
  8 Pd   -0.04445    0.01489   -0.00805
  9 Pd   -0.02037   -0.04997    0.00155
 10 Pd    0.00260   -0.02602    0.04969
 11 Au    0.01128   -0.00082   -0.02857
 12 Pd    0.01571    0.03477   -0.05042
 13 Pd   -0.02557    0.05933    0.07527
 14 Pd    0.02806    0.02959    0.00941
 15 Au   -0.03781   -0.00122   -0.02011
 16 Pd    0.02811   -0.05742    0.02468
 17 Au   -0.02890   -0.00726    0.16768
 18 Au   -0.08961   -0.02180    0.07521
 19 Pd   -0.00945    0.06105   -0.02563
 20 Au    0.08131   -0.01409   -0.14223
 21 Pd    0.00887    0.00853    0.04428
 22 Au    0.00806   -0.00641   -0.05997
 23 Pd    0.04520   -0.01735    0.03887
 24 Pd    0.02257   -0.01046   -0.09264
 25 Pd   -0.01071   -0.01478   -0.01341
 26 Pd   -0.00756    0.01444   -0.01866
 27 Pd   -0.05582    0.05916   -0.01116
 28 Pd   -0.01004   -0.05804   -0.05084
 29 Pd    0.04089    0.00300    0.01706
 30 Pd   -0.01353   -0.06645    0.01243
 31 Pd   -0.00391   -0.00550    0.03088
 32 Au   -0.01508    0.00332   -0.06842
 33 Pd    0.01241    0.02475   -0.00637
 34 Pd    0.02073    0.01532   -0.03228
 35 Pd   -0.01614    0.00235    0.03675
 36 Pd    0.01019    0.00053    0.01075
 37 Au   -0.01334   -0.04737    0.05563
 38 Pd   -0.00288    0.03490    0.04475
 39 Pd    0.10871   -0.00970   -0.05162
 40 Pd   -0.03177    0.08756   -0.00230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002120    0.022428    9.931437    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009639    2.019885   10.033508    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988527    2.009274   12.025910    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001158    0.021089   11.999383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972234    0.019896   14.007642    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993303    1.987185   14.009199    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976807    1.989598   16.021204    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981506    0.025465   16.050109    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968772    0.004128   17.981797    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004335    1.933465   18.052073    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000160    3.987716   10.035040    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.014384    5.998975    9.941230    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970890    6.015393   11.995462    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993424    3.990230   12.002999    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.959885    3.993812   14.019259    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.980305    6.032089   13.987973    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966667    6.033477   16.025389    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.988217    3.978212   16.048224    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.888085    4.005817   18.134348    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987469    6.087116   18.056182    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.037168    4.003282   19.903317    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986655    0.022807   10.032094    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.964183    2.024301    9.940066    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998204    2.004855   12.017488    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.977661    0.006299   12.018842    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013240    0.033081   14.019159    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982163    2.005932   14.008903    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013630    1.991303   16.014703    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994134    0.013941   16.005031    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018674    0.032683   18.014372    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957911    1.963481   17.986901    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986293    3.990094   10.030860    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.964420    5.998529    9.926702    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018166    6.019095   12.013124    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983205    4.005226   12.016156    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.030953    3.982031   13.990020    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997261    6.017193   14.012255    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.019069    6.026552   16.040037    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.987411    3.994838   16.036133    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.069857    3.986245   18.048097    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986092    6.061293   18.024939    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:00:28  -119.171840  -2.36
iter:   2 12:01:12  -129.473618  -1.93  -2.23
iter:   3 12:01:56  -118.938368  -2.40  -1.74
iter:   4 12:02:40  -118.335573  -3.07  -2.38
iter:   5 12:03:24  -118.323922  -3.78  -3.01
iter:   6 12:04:08  -118.317788c -4.38  -3.01
iter:   7 12:04:48  -118.313683c -4.80  -3.19
iter:   8 12:05:29  -118.309795c -4.66  -3.24
iter:   9 12:06:11  -118.309707c -5.24  -3.54
iter:  10 12:06:51  -118.309453c -5.55  -3.60
iter:  11 12:07:33  -118.309426c -5.42  -3.64
iter:  12 12:08:15  -118.309472c -5.83  -3.82
iter:  13 12:08:59  -118.309572c -6.11  -4.01c
iter:  14 12:09:43  -118.309091c -6.08  -3.70
iter:  15 12:10:28  -118.309024c -6.40  -4.20c
iter:  16 12:11:13  -118.309062c -6.82  -4.36c
iter:  17 12:11:59  -118.309024c -7.21  -4.41c
iter:  18 12:12:44  -118.309057c -7.20  -4.47c
iter:  19 12:13:29  -118.309090c -7.40  -4.57c
iter:  20 12:14:15  -118.309051c -7.28  -4.49c
iter:  21 12:15:00  -118.309054c -7.78c -4.70c

Converged after 21 iterations.

Dipole moment: (-3.333841, -9.069540, 0.094674) |e|*Ang

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

Kinetic:       -206.425274
Potential:      +31.987483
External:        +0.000000
XC:             +60.062033
Entropy (-ST):   -2.217836
Local:           -2.824378
--------------------------
Free energy:   -119.417972
Extrapolated:  -118.309054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38196    1.38751
  0   304     -0.36470    1.31182
  0   305     -0.35538    1.26918
  0   306     -0.32030    1.10019

  1   303     -0.32411    1.11905
  1   304     -0.31115    1.05477
  1   305     -0.29507    0.97441
  1   306     -0.26581    0.82976


Fermi level: -0.30019

No gap

Forces in eV/Ang:
  0 Au    0.00243   -0.00702   -0.04105
  1 Pd   -0.00628    0.00232    0.02650
  2 Pd    0.02254   -0.00522    0.00247
  3 Pd   -0.01584   -0.01666    0.01511
  4 Pd    0.00779   -0.01488    0.01618
  5 Pd   -0.02367    0.04095   -0.01249
  6 Pd   -0.00729    0.00306    0.00348
  7 Pd   -0.00492   -0.01668   -0.03473
  8 Pd   -0.02370    0.00236    0.01404
  9 Pd   -0.00893   -0.02818   -0.02255
 10 Pd    0.00782    0.00635   -0.00595
 11 Au   -0.00448    0.00072    0.00812
 12 Pd    0.00153    0.00629   -0.00925
 13 Pd   -0.00889    0.01099    0.05330
 14 Pd    0.02542    0.01695   -0.03216
 15 Au   -0.01782   -0.02448    0.00472
 16 Pd    0.01062   -0.01946    0.03147
 17 Au   -0.00902    0.01704    0.10068
 18 Au   -0.03920    0.00393    0.01902
 19 Pd   -0.00938    0.02623   -0.02611
 20 Au    0.05357    0.00303   -0.00556
 21 Pd    0.00487   -0.00632   -0.01094
 22 Au    0.00481   -0.00591   -0.03927
 23 Pd   -0.02002   -0.00221    0.03427
 24 Pd    0.00926   -0.03723   -0.02733
 25 Pd   -0.00408   -0.04713   -0.04736
 26 Pd    0.03426    0.00139    0.02459
 27 Pd   -0.02894    0.02175   -0.00166
 28 Pd   -0.00118   -0.02349   -0.05863
 29 Pd   -0.00307   -0.03889   -0.00559
 30 Pd    0.01779   -0.03698    0.02717
 31 Pd   -0.00130    0.01241    0.01341
 32 Au   -0.00384   -0.00085   -0.01484
 33 Pd    0.01144    0.00251    0.00581
 34 Pd    0.01207    0.04865    0.00596
 35 Pd   -0.03389    0.03490    0.02815
 36 Pd    0.00537   -0.00445   -0.03203
 37 Au   -0.00415   -0.00058    0.02732
 38 Pd    0.01459    0.02320   -0.00505
 39 Pd    0.06494    0.00462   -0.04985
 40 Pd   -0.02396    0.04771    0.00065

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.002928    0.024105    9.918285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010696    2.021908   10.040590    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987941    2.005971   12.025582    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997078    0.017594   11.998181    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972607    0.019411   14.008009    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990047    1.991431   14.010102    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976437    1.993081   16.025108    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981034    0.023560   16.046173    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.961203    0.005675   17.980337    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003098    1.920346   18.053279    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002149    3.985149   10.040137    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015974    5.997622    9.935790    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969268    6.019240   11.986935    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991965    3.993233   12.012651    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962643    3.995270   14.019409    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978698    6.028474   13.991317    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.969448    6.027645   16.031344    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.984564    3.980910   16.071176    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.869124    4.004923   18.151049    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.984853    6.099842   18.054128    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.052636    4.002131   19.882718    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986483    0.025075   10.036010    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.963369    2.025009    9.927355    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999021    2.004197   12.023168    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981206    0.002541   12.009978    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012921    0.028017   14.016056    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986816    2.006360   14.011647    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.009520    1.994570   16.013396    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994099    0.011335   15.992857    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022223    0.032049   18.014604    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957006    1.950889   17.987476    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984813    3.988847   10.037635    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.962222    5.997081    9.914591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.021640    6.020192   12.014039    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.985315    4.010786   12.014362    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.027354    3.986219   13.995219    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998463    6.016690   14.010114    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.014854    6.024246   16.043566    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.990721    3.997092   16.038975    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.090403    3.983617   18.042349    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982975    6.076227   18.027355    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:16:08  -118.516471  -2.76
iter:   2 12:16:47  -121.788329  -2.58  -2.55
iter:   3 12:17:29  -118.378071  -2.97  -1.98
iter:   4 12:18:13  -118.324929  -3.82  -2.86
iter:   5 12:18:55  -118.324400c -4.61  -3.26
iter:   6 12:19:38  -118.321819c -4.87  -3.28
iter:   7 12:20:22  -118.321231c -5.13  -3.47
iter:   8 12:21:05  -118.320745c -5.44  -3.62
iter:   9 12:21:45  -118.321147c -5.62  -3.81
iter:  10 12:22:26  -118.320369c -5.92  -3.79
iter:  11 12:23:03  -118.320272c -6.29  -3.91
iter:  12 12:23:40  -118.320261c -6.28  -4.00c
iter:  13 12:24:18  -118.320168c -6.54  -4.23c
iter:  14 12:24:58  -118.320220c -6.73  -4.32c
iter:  15 12:25:43  -118.320202c -7.06  -4.46c
iter:  16 12:26:27  -118.320275c -7.32  -4.57c
iter:  17 12:27:10  -118.320213c -7.44c -4.49c

Converged after 17 iterations.

Dipole moment: (-3.103346, -8.490067, 0.090454) |e|*Ang

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

Kinetic:       -207.286098
Potential:      +32.674806
External:        +0.000000
XC:             +60.224299
Entropy (-ST):   -2.212421
Local:           -2.827010
--------------------------
Free energy:   -119.426423
Extrapolated:  -118.320213

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38667    1.38671
  0   304     -0.36999    1.31357
  0   305     -0.36036    1.26957
  0   306     -0.32388    1.09371

  1   303     -0.32751    1.11165
  1   304     -0.31603    1.05468
  1   305     -0.30038    0.97648
  1   306     -0.27072    0.82983


Fermi level: -0.30508

No gap

Forces in eV/Ang:
  0 Au    0.00649   -0.00622   -0.02043
  1 Pd   -0.00743    0.00164    0.01362
  2 Pd    0.00272    0.00309   -0.00882
  3 Pd   -0.00295   -0.01133    0.02457
  4 Pd    0.01462   -0.02525    0.01452
  5 Pd   -0.00699    0.02684    0.01013
  6 Pd   -0.00091   -0.00844   -0.00187
  7 Pd   -0.01140    0.00770   -0.03355
  8 Pd   -0.00199   -0.00168    0.01599
  9 Pd   -0.00787    0.00123   -0.01812
 10 Pd    0.00908    0.00934   -0.02526
 11 Au   -0.00269   -0.00100    0.02844
 12 Pd    0.01870    0.00031    0.01502
 13 Pd    0.00011    0.00645   -0.00111
 14 Pd    0.01215    0.01604   -0.02065
 15 Au   -0.02745   -0.00684   -0.00774
 16 Pd   -0.02152    0.00885    0.01496
 17 Au   -0.01396   -0.01204    0.04542
 18 Au    0.01026    0.00732    0.01257
 19 Pd   -0.00961   -0.00658    0.01405
 20 Au    0.02846    0.01034    0.02105
 21 Pd   -0.00231   -0.00961   -0.02338
 22 Au    0.00298    0.00208    0.01019
 23 Pd    0.00414    0.00500    0.02518
 24 Pd    0.00216    0.00229   -0.00112
 25 Pd   -0.00755   -0.00991   -0.03889
 26 Pd   -0.00388    0.01250   -0.00772
 27 Pd   -0.00563   -0.01088   -0.01002
 28 Pd   -0.01083   -0.01549   -0.01618
 29 Pd   -0.01948   -0.03509   -0.00920
 30 Pd    0.01682   -0.01627    0.01781
 31 Pd   -0.00245    0.01079    0.00139
 32 Au   -0.00100   -0.00124    0.00191
 33 Pd   -0.01537   -0.00324   -0.00862
 34 Pd   -0.00096   -0.00249    0.01713
 35 Pd   -0.00613    0.00605    0.02076
 36 Pd    0.01429   -0.01106   -0.01157
 37 Au    0.03193    0.01833    0.00579
 38 Pd    0.01608    0.01459   -0.02923
 39 Pd    0.02222    0.00782   -0.01105
 40 Pd   -0.01719    0.01552   -0.00007

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.612    13.612   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     74.182    74.182   1.3% ||
Hamiltonian:                                 9.985     0.050   0.0% |
 Atomic:                                     1.826     0.968   0.0% |
  XC Correction:                             0.858     0.858   0.0% |
 Calculate atomic Hamiltonians:              5.434     5.434   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.040     0.040   0.0% |
 XC 3D grid:                                 2.633     2.633   0.0% |
LCAO initialization:                        73.376     0.385   0.0% |
 LCAO eigensolver:                           6.807     0.003   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.460     0.460   0.0% |
  Potential matrix:                          6.213     6.213   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              64.768    64.768   1.2% |
 Set positions (LCAO WFS):                   1.417     0.307   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.784     0.784   0.0% |
  ST tci:                                    0.251     0.251   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.691     0.691   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                5412.033   312.664   5.6% |-|
 Davidson:                                4431.972   876.276  15.6% |-----|
  Apply H:                                 421.600   410.358   7.3% |--|
   HMM T:                                   11.243    11.243   0.2% |
  Subspace diag:                           751.366     0.031   0.0% |
   calc_h_matrix:                          544.953   120.439   2.1% ||
    Apply H:                               424.514   412.782   7.4% |--|
     HMM T:                                 11.731    11.731   0.2% |
   diagonalize:                             13.250    13.250   0.2% |
   rotate_psi:                             193.131   193.131   3.4% ||
  calc. matrices:                         1558.162   729.584  13.0% |----|
   Apply H:                                828.578   806.256  14.4% |-----|
    HMM T:                                  22.321    22.321   0.4% |
  diagonalize:                             424.676   424.676   7.6% |--|
  rotate_psi:                              399.891   399.891   7.1% |--|
 Density:                                  405.117     0.007   0.0% |
  Atomic density matrices:                   4.154     4.154   0.1% |
  Mix:                                     158.149   158.149   2.8% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          242.700   242.693   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              246.354     1.214   0.0% |
  Atomic:                                   56.254    36.923   0.7% |
   XC Correction:                           19.331    19.331   0.3% |
  Calculate atomic Hamiltonians:           128.800   128.800   2.3% ||
  Communicate:                               0.042     0.042   0.0% |
  Poisson:                                   0.824     0.824   0.0% |
  XC 3D grid:                               59.220    59.220   1.1% |
 Orthonormalize:                            15.926     0.002   0.0% |
  calc_s_matrix:                             2.387     2.387   0.0% |
  inverse-cholesky:                          0.224     0.224   0.0% |
  projections:                               9.205     9.205   0.2% |
  rotate_psi_s:                              4.107     4.107   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      28.834    28.834   0.5% |
-------------------------------------------------------------------
Total:                                              5612.766 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:27:25 2023
