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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 09:16:16 2023
Arch:   x86_64
Pid:    85128
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 181.67 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     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 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 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 09:18:10  -147.108435
iter:   2 09:18:46  -137.706888  -1.33  -1.21
iter:   3 09:19:22  -151.037402  -1.31  -1.27
iter:   4 09:19:59  -135.592679  -1.19  -1.23
iter:   5 09:20:37  -125.761379  -0.66  -1.35
iter:   6 09:21:15  -117.473882  -1.72  -1.74
iter:   7 09:21:52  -116.003758  -2.29  -1.82
iter:   8 09:22:29  -115.358592  -1.89  -1.87
iter:   9 09:23:07  -115.176997  -2.37  -2.02
iter:  10 09:23:43  -114.578385  -2.86  -2.08
iter:  11 09:24:19  -114.428885  -2.96  -2.19
iter:  12 09:24:56  -114.307414c -3.03  -2.33
iter:  13 09:25:33  -114.250639c -3.42  -2.40
iter:  14 09:26:09  -114.193332c -3.46  -2.56
iter:  15 09:26:44  -114.219809c -3.69  -2.71
iter:  16 09:27:21  -114.166270c -3.92  -2.67
iter:  17 09:27:56  -114.149634c -4.15  -2.88
iter:  18 09:28:31  -114.146963c -4.46  -2.94
iter:  19 09:29:06  -114.145573c -4.50  -2.97
iter:  20 09:29:42  -114.146567c -4.79  -3.04
iter:  21 09:30:17  -114.144459c -5.01  -3.13
iter:  22 09:30:54  -114.144819c -5.38  -3.29
iter:  23 09:31:29  -114.143415c -5.15  -3.42
iter:  24 09:32:04  -114.143292c -6.06  -3.74
iter:  25 09:32:40  -114.143615c -5.64  -3.87
iter:  26 09:33:15  -114.143619c -6.22  -4.00c
iter:  27 09:33:55  -114.143757c -6.80  -4.08c
iter:  28 09:34:35  -114.143724c -7.08  -4.10c
iter:  29 09:35:15  -114.143827c -6.99  -4.16c
iter:  30 09:35:55  -114.143730c -6.74  -4.20c
iter:  31 09:36:34  -114.143754c -7.32  -4.29c
iter:  32 09:37:13  -114.143762c -7.36  -4.45c
iter:  33 09:37:54  -114.143733c -7.76c -4.61c

Converged after 33 iterations.

Dipole moment: (-3.850413, -0.003566, 0.020010) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -171.277698
Potential:       +5.945628
External:        +0.000000
XC:             +55.251079
Entropy (-ST):   -2.169202
Local:           -2.978142
--------------------------
Free energy:   -115.228334
Extrapolated:  -114.143733

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46051    1.39963
  0   299     -0.41484    1.19241
  0   300     -0.38995    1.07030
  0   301     -0.35537    0.89787

  1   298     -0.42305    1.23161
  1   299     -0.39680    1.10429
  1   300     -0.38872    1.06417
  1   301     -0.35566    0.89933


Fermi level: -0.37587

No gap

Forces in eV/Ang:
  0 Pd    0.10056   -0.09768    0.17769
  1 Pd    0.00596   -0.13278    0.08628
  2 Pd    0.14125   -0.22396   -0.22478
  3 Pd   -0.12079    0.23326   -0.21391
  4 Pd   -0.00060    0.00056    0.01395
  5 Pd    0.00527   -0.40220   -0.12828
  6 Pd   -0.00042   -0.23379    0.34716
  7 Pd   -0.11829   -0.01269    0.23295
  8 Pd    0.00171    0.00685   -0.22087
  9 Pd   -0.11120   -0.12314    0.03862
 10 Pd   -0.04254    0.09007    0.02999
 11 Pd   -0.12474    0.13297   -0.04845
 12 Pd   -0.23539    0.24197   -0.33573
 13 Au   -0.00613   -0.33387   -0.52014
 14 Au   -0.35750   -0.00267    0.00689
 15 Au    0.00274    0.53919    0.16649
 16 Pd   -0.21873    0.22761    0.35241
 17 Au   -0.00278    0.00800    0.52575
 18 Pd   -0.14305   -0.01075   -0.07290
 19 Pd    0.00553    0.13964   -0.08173
 20 Pd   -0.09177    0.03300    0.07415
 21 Au   -0.00078    0.01325   -0.33502
 22 Pd   -0.16103   -0.10600   -0.12292
 23 Pd    0.11457   -0.15600   -0.07723
 24 Pd    0.00737   -0.00051    0.01627
 25 Au   -0.00506   -0.17842   -0.15912
 26 Au   -0.00171   -0.16215    0.31236
 27 Pd    0.11418   -0.24119    0.19610
 28 Pd   -0.00261   -0.12255   -0.11731
 29 Pd    0.12933    0.00790   -0.06947
 30 Pd    0.04441   -0.04168   -0.05860
 31 Pd    0.12028   -0.00802    0.08145
 32 Au    0.32460    0.16652   -0.31146
 33 Pd    0.00757    0.15383   -0.23708
 34 Pd    0.26800   -0.00237    0.01120
 35 Pd   -0.00753    0.13686    0.16775
 36 Pd    0.23289    0.11319    0.25663
 37 Pd    0.01172    0.23874    0.36380
 38 Pd    0.12903    0.11605    0.02684
 39 Pd   -0.00280   -0.00703   -0.20740

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998265   -0.009768   10.017769    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994252    1.992169   10.008628    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002334    1.983051   11.982969    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981578    0.023326   11.984057    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988149    0.000056   14.012290    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994183    1.965228   13.998067    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988168    1.982069   16.051058    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981827   -0.001269   16.039637    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988380    0.000685   17.999703    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.982536    1.993133   18.025651    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.983955    4.019902   10.002999    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981183    6.029640    9.995155    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.964671    6.040539   11.971874    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993044    3.977507   11.953433    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.952459    4.010628   14.011584    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993931    6.070262   14.027544    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966336    6.039103   16.051583    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993378    4.011694   16.068917    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.973904    4.009820   18.014499    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994209    6.030306   18.013616    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.989927    0.003300   10.007415    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982684    2.006772    9.966498    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.983001    1.994848   11.993156    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994219   -0.015600   11.997725    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999841   -0.000051   14.012522    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982255    1.987606   13.994983    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.998933    1.989232   16.047579    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994180   -0.024119   16.035952    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998843   -0.012255   18.010058    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995695    2.006238   18.014842    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.003545    4.006727    9.994140    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.994789    6.015540   10.008145    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.031564    6.032994   11.974301    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.983518    4.026277   11.981739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.025904    4.010657   14.012015    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982009    6.030029   14.027670    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.022393    6.027661   16.042006    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983934    4.034769   16.052722    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012007    4.022500   18.024473    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982482    6.015639   18.001049    ( 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 09:38:52  -124.282648  -1.32
iter:   2 09:39:31  -166.980555  -1.09  -1.74
iter:   3 09:40:13  -118.468862  -1.57  -1.37
iter:   4 09:40:54  -115.118688  -2.13  -1.96
iter:   5 09:41:33  -114.663497  -2.88  -2.29
iter:   6 09:42:14  -115.094456  -2.82  -2.43
iter:   7 09:42:55  -114.378555  -3.03  -2.24
iter:   8 09:43:34  -114.342895  -4.11  -2.72
iter:   9 09:44:12  -114.317552c -3.70  -2.79
iter:  10 09:44:53  -114.314248c -4.14  -2.97
iter:  11 09:45:34  -114.312852c -4.83  -3.08
iter:  12 09:46:14  -114.328550c -4.56  -3.13
iter:  13 09:46:54  -114.314193c -4.69  -2.98
iter:  14 09:47:34  -114.311286c -5.05  -3.16
iter:  15 09:48:15  -114.310531c -5.16  -3.42
iter:  16 09:48:55  -114.310171c -5.14  -3.61
iter:  17 09:49:35  -114.310129c -5.63  -3.82
iter:  18 09:50:16  -114.309854c -5.99  -3.90
iter:  19 09:50:57  -114.310233c -6.25  -4.02c
iter:  20 09:51:38  -114.309771c -6.47  -3.85
iter:  21 09:52:17  -114.309678c -6.51  -4.18c
iter:  22 09:52:58  -114.309725c -6.99  -4.23c
iter:  23 09:53:36  -114.309710c -7.00  -4.34c
iter:  24 09:54:13  -114.309766c -6.99  -4.39c
iter:  25 09:54:53  -114.309737c -7.27  -4.57c
iter:  26 09:55:35  -114.309850c -7.29  -4.44c
iter:  27 09:56:16  -114.309777c -7.39  -4.39c
iter:  28 09:56:55  -114.309746c -7.60c -4.82c

Converged after 28 iterations.

Dipole moment: (-2.648255, 1.644624, 0.021483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -175.291431
Potential:       +9.523004
External:        +0.000000
XC:             +55.533293
Entropy (-ST):   -2.185470
Local:           -2.981876
--------------------------
Free energy:   -115.402481
Extrapolated:  -114.309746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45974    1.39855
  0   299     -0.40540    1.14910
  0   300     -0.38641    1.05521
  0   301     -0.35850    0.91592

  1   298     -0.41609    1.20091
  1   299     -0.39464    1.09611
  1   300     -0.38537    1.05005
  1   301     -0.35850    0.91593


Fermi level: -0.37536

No gap

Forces in eV/Ang:
  0 Pd    0.01908   -0.02195   -0.06484
  1 Pd    0.00207   -0.14339   -0.18266
  2 Pd   -0.10062   -0.01771   -0.07613
  3 Pd    0.01770   -0.07765   -0.06440
  4 Pd   -0.06347    0.01569    0.03007
  5 Pd   -0.02611    0.04588    0.09915
  6 Pd   -0.03416    0.00902   -0.01674
  7 Pd   -0.00441    0.02214    0.11682
  8 Pd   -0.01286   -0.00207    0.06770
  9 Pd   -0.05300   -0.09988    0.16209
 10 Pd   -0.06516    0.03567   -0.06956
 11 Pd   -0.03901    0.07786   -0.02537
 12 Pd    0.08503   -0.03372    0.04251
 13 Au   -0.01769    0.20231    0.17064
 14 Au    0.16429    0.05824    0.02990
 15 Au   -0.01039   -0.18676   -0.08382
 16 Pd    0.04021   -0.03003    0.03998
 17 Au   -0.04032    0.03892   -0.13359
 18 Pd   -0.10022   -0.00049    0.06911
 19 Pd    0.00353    0.11282    0.04723
 20 Pd   -0.02789    0.05374   -0.05504
 21 Au    0.00584   -0.03057   -0.17788
 22 Pd    0.10153   -0.05088   -0.05202
 23 Pd    0.03178    0.08877   -0.06787
 24 Pd    0.06085    0.01424    0.02723
 25 Au   -0.02371   -0.05855    0.01395
 26 Au    0.04730   -0.00133    0.01343
 27 Pd   -0.00443    0.04800    0.01849
 28 Pd    0.01299   -0.07750    0.05522
 29 Pd    0.06307   -0.02168    0.02931
 30 Pd    0.05396   -0.02008   -0.11882
 31 Pd    0.08476    0.01889   -0.16483
 32 Au   -0.15677   -0.03462    0.02268
 33 Pd    0.01779   -0.07306   -0.09532
 34 Pd   -0.07761    0.04811    0.02697
 35 Pd   -0.00561    0.06501    0.06071
 36 Pd   -0.02515    0.00700    0.01993
 37 Pd   -0.00439   -0.05950    0.05045
 38 Pd    0.09143    0.05270    0.12326
 39 Pd   -0.00075    0.02576    0.10636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001294   -0.013020   10.014158    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994517    1.977422    9.993129    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995001    1.978559   11.973155    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981634    0.019266   11.975449    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.982371    0.001490   14.015204    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991876    1.964225   14.005433    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985056    1.979881   16.054003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979905    0.000582   16.053258    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987233    0.000585   18.003018    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976286    1.982466   18.040888    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.977483    4.024304    9.997060    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.976031    6.038430    9.992224    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969374    6.040586   11.971421    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.991356    3.991609   11.962259    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.962799    4.015889   14.014392    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993021    6.060216   14.022064    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.967178    6.039300   16.059752    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.989676    4.015336   16.063533    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.962950    4.009637   18.019846    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994601    6.042362   18.016860    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986210    0.008612   10.003364    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.983205    2.004163    9.946012    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.990162    1.988857   11.986844    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998582   -0.009535   11.990559    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.005468    0.001238   14.015207    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.980034    1.979987   13.994205    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.003212    1.987025   16.052818    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995246   -0.022857   16.040156    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999991   -0.020879   18.013570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.003094    2.004368   18.016614    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.009023    4.004365    9.982581    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.004044    6.017154    9.994205    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.021484    6.031989   11.972356    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985234    4.021613   11.970021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.022295    4.015002   14.014612    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.981403    6.037701   14.035349    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.023102    6.029753   16.047120    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983685    4.032429   16.061989    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.021982    4.028785   18.036027    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982377    6.017891   18.008053    ( 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 09:57:56  -115.450533  -2.38
iter:   2 09:58:34  -123.127718  -2.03  -2.18
iter:   3 09:59:12  -114.875097  -2.38  -1.80
iter:   4 09:59:53  -114.394135  -3.16  -2.41
iter:   5 10:00:33  -114.379741  -3.78  -2.82
iter:   6 10:01:10  -114.357083c -4.22  -2.82
iter:   7 10:01:45  -114.345256c -4.59  -3.07
iter:   8 10:02:17  -114.343877c -4.61  -3.30
iter:   9 10:02:52  -114.342776c -5.24  -3.42
iter:  10 10:03:27  -114.343256c -5.65  -3.57
iter:  11 10:04:00  -114.342727c -5.59  -3.58
iter:  12 10:04:34  -114.342736c -5.88  -3.77
iter:  13 10:05:08  -114.342841c -6.01  -3.84
iter:  14 10:05:42  -114.342518c -6.35  -3.96
iter:  15 10:06:16  -114.342509c -6.25  -4.06c
iter:  16 10:06:49  -114.342350c -6.65  -4.19c
iter:  17 10:07:23  -114.342360c -6.79  -4.35c
iter:  18 10:07:58  -114.342300c -7.21  -4.40c
iter:  19 10:08:31  -114.342280c -7.20  -4.62c
iter:  20 10:09:06  -114.342334c -7.70c -4.73c

Converged after 20 iterations.

Dipole moment: (-2.324719, 1.571704, 0.022534) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -179.006829
Potential:      +12.616526
External:        +0.000000
XC:             +56.131184
Entropy (-ST):   -2.184866
Local:           -2.990782
--------------------------
Free energy:   -115.434767
Extrapolated:  -114.342334

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46262    1.40707
  0   299     -0.40572    1.14650
  0   300     -0.38819    1.05988
  0   301     -0.35764    0.90747

  1   298     -0.41394    1.18646
  1   299     -0.39317    1.08462
  1   300     -0.38479    1.04290
  1   301     -0.35594    0.89904


Fermi level: -0.37620

No gap

Forces in eV/Ang:
  0 Pd   -0.00730   -0.01386   -0.08658
  1 Pd   -0.00660   -0.01238   -0.06607
  2 Pd   -0.00562    0.04804   -0.04623
  3 Pd    0.00967   -0.00643    0.03749
  4 Pd    0.02386   -0.01690    0.01708
  5 Pd   -0.00383    0.00754    0.02159
  6 Pd   -0.00431    0.04121   -0.02012
  7 Pd    0.01220   -0.00412   -0.00559
  8 Pd   -0.03218   -0.00586    0.09502
  9 Pd   -0.01629   -0.01026    0.08449
 10 Pd    0.00463    0.00784   -0.04431
 11 Pd   -0.01394    0.01901   -0.05386
 12 Pd   -0.00763   -0.01670    0.04262
 13 Au    0.00778   -0.03992   -0.03083
 14 Au   -0.03188   -0.02345    0.00314
 15 Au    0.00538    0.02183    0.01660
 16 Pd    0.03171   -0.02244    0.01704
 17 Au    0.02327   -0.02779    0.06219
 18 Pd   -0.02148    0.00097    0.05590
 19 Pd   -0.00145    0.02578    0.04804
 20 Pd    0.01123    0.00379   -0.05690
 21 Au    0.01127   -0.03290   -0.15800
 22 Pd    0.00394    0.02684   -0.03970
 23 Pd   -0.01574   -0.01282   -0.08268
 24 Pd   -0.03097   -0.02363    0.01069
 25 Au    0.01451    0.08323    0.01738
 26 Au   -0.02235    0.04768    0.05728
 27 Pd   -0.00738    0.02976    0.03970
 28 Pd    0.03002   -0.02875    0.07053
 29 Pd    0.02464   -0.03396    0.05566
 30 Pd   -0.00640   -0.00754   -0.05097
 31 Pd    0.01971    0.03361   -0.08088
 32 Au    0.02413   -0.00883   -0.03170
 33 Pd   -0.00041   -0.02253   -0.01049
 34 Pd    0.01199   -0.00828    0.01419
 35 Pd   -0.00158   -0.01260   -0.01062
 36 Pd   -0.04151   -0.01263   -0.00042
 37 Pd   -0.00083   -0.04213   -0.03193
 38 Pd    0.01005    0.01683    0.06159
 39 Pd    0.00712    0.03259    0.10529

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002033   -0.016478   10.002424    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993831    1.969062    9.978499    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991605    1.981841   11.962409    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982456    0.017493   11.975673    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.982837    0.000011   14.018635    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990421    1.963383   14.010873    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983173    1.983278   16.053936    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980195    0.000827   16.059232    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.982740   -0.000164   18.015528    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.971186    1.976166   18.058113    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.975118    4.027484    9.989081    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971651    6.045041    9.984097    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969670    6.039340   11.975402    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.991574    3.991622   11.960497    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.962107    4.015239   14.016019    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993307    6.060394   14.022317    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970753    6.037358   16.066584    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990960    4.013482   16.070700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955063    4.009642   18.028865    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994609    6.051248   18.023962    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985692    0.011490    9.994783    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.984829    1.998988    9.916382    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.993208    1.989250   11.978766    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998894   -0.009030   11.976920    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.004075   -0.001145   14.017752    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.980862    1.986446   13.995497    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.002276    1.991458   16.063254    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.995171   -0.019417   16.047568    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.004212   -0.028594   18.023467    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.009791    1.999363   18.024070    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.010745    4.002266    9.971048    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.010900    6.022005    9.978391    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.021215    6.031014   11.966529    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985950    4.017310   11.962856    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.023123    4.015843   14.017537    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.980918    6.039910   14.037910    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.019025    6.029467   16.050139    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983513    4.026978   16.063244    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.027976    4.033984   18.048772    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.983208    6.022894   18.023481    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:09:58  -115.291525  -2.40
iter:   2 10:10:31  -116.218890  -2.30  -2.18
iter:   3 10:11:05  -116.641394  -2.53  -2.11
iter:   4 10:11:38  -114.393631  -3.25  -2.05
iter:   5 10:12:11  -114.375846  -4.07  -2.98
iter:   6 10:12:49  -114.368957c -4.31  -3.07
iter:   7 10:13:30  -114.363510c -4.56  -3.18
iter:   8 10:14:13  -114.362405c -4.99  -3.35
iter:   9 10:14:55  -114.361617c -5.47  -3.48
iter:  10 10:15:36  -114.362678c -5.85  -3.57
iter:  11 10:16:19  -114.361668c -5.33  -3.53
iter:  12 10:17:02  -114.361634c -6.10  -3.85
iter:  13 10:17:44  -114.361522c -6.25  -3.96
iter:  14 10:18:26  -114.361298c -6.11  -4.07c
iter:  15 10:19:08  -114.361304c -6.47  -4.17c
iter:  16 10:19:51  -114.361146c -6.83  -4.25c
iter:  17 10:20:28  -114.361144c -7.09  -4.29c
iter:  18 10:21:09  -114.361102c -7.11  -4.42c
iter:  19 10:21:49  -114.361081c -7.22  -4.53c
iter:  20 10:22:29  -114.361086c -7.53c -4.56c

Converged after 20 iterations.

Dipole moment: (-2.084073, 2.054146, 0.025150) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -183.935918
Potential:      +16.711416
External:        +0.000000
XC:             +56.965149
Entropy (-ST):   -2.184376
Local:           -3.009545
--------------------------
Free energy:   -115.453274
Extrapolated:  -114.361086

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46678    1.41578
  0   299     -0.40787    1.14695
  0   300     -0.39071    1.06217
  0   301     -0.35732    0.89565

  1   298     -0.41351    1.17441
  1   299     -0.39169    1.06702
  1   300     -0.38658    1.04156
  1   301     -0.35402    0.87939


Fermi level: -0.37826

No gap

Forces in eV/Ang:
  0 Pd    0.00002   -0.00270   -0.04378
  1 Pd   -0.00947    0.02279   -0.00528
  2 Pd    0.00760    0.01015   -0.02762
  3 Pd   -0.00685    0.03135    0.01754
  4 Pd   -0.00802    0.01265   -0.00805
  5 Pd    0.01144    0.00821   -0.02114
  6 Pd    0.02664    0.00658    0.02385
  7 Pd    0.00371    0.01732    0.00044
  8 Pd   -0.01208   -0.00018    0.04805
  9 Pd   -0.00649    0.00748    0.02445
 10 Pd    0.01857    0.00058   -0.02358
 11 Pd    0.00319   -0.01245   -0.02071
 12 Pd   -0.02438   -0.00522   -0.00221
 13 Au    0.01507   -0.06618   -0.07242
 14 Au   -0.01331   -0.00389   -0.01142
 15 Au    0.00427    0.00501    0.02938
 16 Pd   -0.00814   -0.01203    0.01394
 17 Au    0.00865   -0.01899    0.09704
 18 Pd    0.00848    0.00344    0.02690
 19 Pd   -0.00619   -0.01547    0.03677
 20 Pd    0.00773   -0.01677   -0.03915
 21 Au    0.01123   -0.00637   -0.09058
 22 Pd   -0.00256    0.02148   -0.02217
 23 Pd   -0.01184    0.01215   -0.01568
 24 Pd    0.00833    0.02522   -0.00251
 25 Au   -0.01616   -0.01133   -0.01885
 26 Au   -0.02621    0.00068    0.05842
 27 Pd   -0.00882    0.00016    0.00478
 28 Pd    0.01555    0.01258    0.04017
 29 Pd   -0.00511   -0.01441    0.04546
 30 Pd   -0.01094    0.00001   -0.01406
 31 Pd   -0.00867    0.00639   -0.02201
 32 Au    0.05391   -0.01430   -0.04851
 33 Pd   -0.01439    0.00120   -0.03087
 34 Pd    0.00128   -0.00902   -0.01289
 35 Pd   -0.00376   -0.01349   -0.01742
 36 Pd    0.00706   -0.01839    0.01608
 37 Pd   -0.00763    0.02867    0.01259
 38 Pd   -0.00256    0.00777    0.02584
 39 Pd    0.00729    0.00222    0.03140

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003333   -0.019334    9.989786    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992172    1.964428    9.966771    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989006    1.983217   11.950625    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981731    0.020327   11.975630    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.979834    0.001888   14.019692    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.990868    1.964020   14.012167    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985558    1.984911   16.058603    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.980250    0.004247   16.066180    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978714   -0.000518   18.029041    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.966094    1.971310   18.073755    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974932    4.030286    9.980293    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.968721    6.048612    9.976709    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.967563    6.038042   11.976475    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993448    3.986024   11.951476    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.963235    4.016138   14.015809    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993781    6.057858   14.025163    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971171    6.034774   16.074145    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991574    4.011009   16.086832    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949648    4.010120   18.038382    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993777    6.056328   18.033570    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985458    0.011771    9.983958    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.987393    1.995098    9.883822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996401    1.990759   11.970042    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998621   -0.004899   11.966749    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.006714    0.002294   14.019251    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.977918    1.984660   13.992804    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999249    1.992565   16.078192    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994116   -0.017615   16.052608    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.008674   -0.032523   18.034788    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.014078    1.994531   18.034680    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011538    4.000660    9.960483    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.015313    6.025438    9.964109    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.026143    6.028055   11.956041    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.984555    4.014248   11.951326    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.022426    4.016216   14.017535    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.979940    6.041226   14.038750    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.018761    6.027178   16.055528    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982170    4.028532   16.068783    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.033248    4.039326   18.061650    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984636    6.025949   18.036766    ( 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 10:23:32  -115.954261  -2.28
iter:   2 10:24:15  -119.386395  -2.03  -2.08
iter:   3 10:24:58  -116.801181  -2.28  -1.92
iter:   4 10:25:40  -114.465310  -3.14  -2.06
iter:   5 10:26:21  -114.392684  -3.78  -2.83
iter:   6 10:27:04  -114.382982c -4.32  -3.03
iter:   7 10:27:47  -114.376497c -4.52  -3.15
iter:   8 10:28:29  -114.374406c -4.69  -3.29
iter:   9 10:29:11  -114.372649c -5.32  -3.41
iter:  10 10:29:53  -114.372486c -5.42  -3.54
iter:  11 10:30:36  -114.372255c -5.77  -3.72
iter:  12 10:31:18  -114.372142c -5.97  -3.84
iter:  13 10:32:00  -114.371842c -6.02  -3.88
iter:  14 10:32:43  -114.371767c -6.37  -4.12c
iter:  15 10:33:25  -114.371961c -6.43  -4.08c
iter:  16 10:34:06  -114.371815c -6.91  -4.16c
iter:  17 10:34:49  -114.371837c -7.26  -4.43c
iter:  18 10:35:33  -114.371839c -7.27  -4.49c
iter:  19 10:36:16  -114.371813c -7.23  -4.58c
iter:  20 10:36:57  -114.371813c -7.76c -4.70c

Converged after 20 iterations.

Dipole moment: (-1.883846, 1.550449, 0.026440) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -189.165035
Potential:      +21.076485
External:        +0.000000
XC:             +57.843636
Entropy (-ST):   -2.184922
Local:           -3.034437
--------------------------
Free energy:   -115.464274
Extrapolated:  -114.371813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47151    1.42233
  0   299     -0.41126    1.14819
  0   300     -0.39400    1.06288
  0   301     -0.35865    0.88674

  1   298     -0.41522    1.16748
  1   299     -0.39079    1.04689
  1   300     -0.38846    1.03525
  1   301     -0.35793    0.88316


Fermi level: -0.38140

No gap

Forces in eV/Ang:
  0 Pd    0.00086   -0.00014   -0.01132
  1 Pd   -0.00353    0.02619    0.00675
  2 Pd   -0.00296    0.00422   -0.00705
  3 Pd    0.00365    0.00448    0.00767
  4 Pd    0.01205    0.00002   -0.00769
  5 Pd    0.01321    0.01632   -0.02033
  6 Pd   -0.00191    0.00072    0.01931
  7 Pd   -0.00297   -0.01386   -0.00901
  8 Pd   -0.00151   -0.00493    0.01651
  9 Pd    0.00276    0.01400    0.01598
 10 Pd    0.01886   -0.00220   -0.01655
 11 Pd    0.01369   -0.02341    0.00673
 12 Pd   -0.01258    0.00718   -0.02396
 13 Au    0.00392   -0.02743   -0.04807
 14 Au   -0.02573   -0.02696   -0.00986
 15 Au    0.01956    0.02593    0.01417
 16 Pd   -0.00886    0.01390    0.00043
 17 Au    0.00326   -0.00109    0.05418
 18 Pd    0.01557    0.00087    0.02681
 19 Pd   -0.00530   -0.02197    0.02845
 20 Pd    0.00210   -0.01880   -0.01717
 21 Au    0.00635    0.00745   -0.01958
 22 Pd   -0.00177    0.00453   -0.03071
 23 Pd   -0.00721   -0.00036   -0.01262
 24 Pd   -0.02252   -0.01007   -0.01230
 25 Au    0.00363    0.02827    0.00914
 26 Au    0.00264    0.00351    0.02027
 27 Pd    0.00219   -0.01088    0.00299
 28 Pd    0.00225    0.02053    0.02757
 29 Pd   -0.01845    0.00462    0.02931
 30 Pd   -0.00868   -0.00226   -0.01568
 31 Pd   -0.01397   -0.00175    0.00266
 32 Au    0.01584    0.01753   -0.00844
 33 Pd    0.00532   -0.00758   -0.01505
 34 Pd   -0.00002   -0.01842   -0.00553
 35 Pd   -0.00528   -0.01622   -0.02394
 36 Pd    0.00420    0.00465    0.01390
 37 Pd   -0.00060    0.00578    0.00233
 38 Pd   -0.00836   -0.00536    0.02154
 39 Pd    0.00722   -0.00203    0.00773

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.004275   -0.020850    9.982580    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991103    1.964144    9.960610    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986218    1.984009   11.943915    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982210    0.020924   11.975655    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.979654    0.002699   14.019521    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992496    1.966927   14.011221    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985533    1.985668   16.062982    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.979704    0.003736   16.069328    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976764   -0.001404   18.037334    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.963715    1.969904   18.084422    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.976529    4.031626    9.973621    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.968874    6.047927    9.974441    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.966094    6.038275   11.973915    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994403    3.982823   11.943476    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.961985    4.013367   14.014815    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.996625    6.058443   14.027104    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970597    6.035551   16.077880    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.991723    4.010499   16.098886    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948197    4.010394   18.046785    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992783    6.056962   18.041845    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.985196    0.010064    9.976716    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.989330    1.994213    9.865938    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.998696    1.991138   11.961489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998038   -0.002359   11.959897    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.005192    0.002128   14.018493    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.977126    1.987411   13.993339    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999236    1.993488   16.087036    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994085   -0.017917   16.055453    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.010870   -0.032406   18.043720    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.014142    1.993047   18.043187    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011430    3.999386    9.952421    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.016375    6.026813    9.956694    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.028082    6.029155   11.951119    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985134    4.011005   11.943407    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.021296    4.014410   14.017246    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.978741    6.040453   14.036677    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.018923    6.027236   16.059956    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981564    4.029000   16.072040    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.035480    4.041419   18.071434    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.986183    6.027258   18.044395    ( 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 10:38:01  -115.106337  -2.64
iter:   2 10:38:43  -116.821974  -2.38  -2.24
iter:   3 10:39:23  -115.896679  -2.59  -2.06
iter:   4 10:40:05  -114.416754  -3.36  -2.13
iter:   5 10:40:49  -114.385420  -4.17  -2.98
iter:   6 10:41:32  -114.378469c -4.57  -3.19
iter:   7 10:42:14  -114.376484c -4.89  -3.40
iter:   8 10:42:57  -114.375249c -5.21  -3.53
iter:   9 10:43:41  -114.375337c -5.91  -3.67
iter:  10 10:44:23  -114.375080c -5.98  -3.72
iter:  11 10:45:05  -114.375164c -5.83  -3.86
iter:  12 10:45:48  -114.375101c -6.54  -4.00
iter:  13 10:46:30  -114.374960c -6.57  -4.14c
iter:  14 10:47:15  -114.374938c -6.50  -4.26c
iter:  15 10:47:58  -114.374851c -6.84  -4.35c
iter:  16 10:48:39  -114.374855c -7.05  -4.37c
iter:  17 10:49:22  -114.374779c -7.26  -4.50c
iter:  18 10:50:04  -114.374725c -7.10  -4.66c
iter:  19 10:50:46  -114.374730c -7.91c -4.95c

Converged after 19 iterations.

Dipole moment: (-1.806366, 1.597705, 0.027586) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -192.697589
Potential:      +24.047427
External:        +0.000000
XC:             +58.407514
Entropy (-ST):   -2.186087
Local:           -3.039039
--------------------------
Free energy:   -115.467774
Extrapolated:  -114.374730

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47390    1.42576
  0   299     -0.41321    1.15012
  0   300     -0.39555    1.06288
  0   301     -0.35926    0.88207

  1   298     -0.41663    1.16678
  1   299     -0.39077    1.03905
  1   300     -0.38656    1.01801
  1   301     -0.36073    0.88932


Fermi level: -0.38296

No gap

Forces in eV/Ang:
  0 Pd    0.00629    0.00258   -0.00049
  1 Pd   -0.00194    0.01086    0.00498
  2 Pd    0.00302   -0.00694   -0.00018
  3 Pd   -0.00383    0.00924   -0.00969
  4 Pd    0.00787    0.00420   -0.01106
  5 Pd    0.00920    0.00888   -0.00777
  6 Pd   -0.00092   -0.00494    0.01968
  7 Pd    0.00082    0.00032    0.00476
  8 Pd    0.00498   -0.00090    0.00170
  9 Pd    0.00587    0.00644    0.00154
 10 Pd    0.01057   -0.00238   -0.01842
 11 Pd    0.01385   -0.01607    0.00489
 12 Pd   -0.00179    0.00141   -0.01388
 13 Au   -0.00187    0.00052   -0.00442
 14 Au    0.00683    0.00509   -0.00368
 15 Au   -0.00827   -0.01037    0.00240
 16 Pd   -0.00335    0.00006   -0.01061
 17 Au   -0.00389    0.00668    0.00636
 18 Pd    0.00852    0.00098    0.01732
 19 Pd   -0.00226   -0.01251    0.01963
 20 Pd   -0.00205   -0.01033   -0.01414
 21 Au    0.00306    0.00745    0.01023
 22 Pd    0.00242   -0.00453   -0.01737
 23 Pd   -0.00172    0.00451    0.00203
 24 Pd   -0.00023    0.01368   -0.00391
 25 Au   -0.00922   -0.00478    0.00621
 26 Au   -0.00199   -0.00744   -0.00457
 27 Pd   -0.00229   -0.00398   -0.00422
 28 Pd   -0.00717    0.01599    0.01230
 29 Pd   -0.01390    0.00998    0.01703
 30 Pd   -0.00077    0.00426   -0.01322
 31 Pd   -0.01486   -0.00876    0.00886
 32 Au    0.00873   -0.00372    0.00341
 33 Pd   -0.00178    0.00401   -0.01144
 34 Pd   -0.00470   -0.00686   -0.00573
 35 Pd   -0.00150   -0.01380   -0.01811
 36 Pd    0.00589    0.00380    0.01642
 37 Pd    0.00275    0.00844    0.01059
 38 Pd   -0.00538   -0.00603    0.01317
 39 Pd    0.00275   -0.00594   -0.00285

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.597    17.597   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.155    79.155   1.4% ||
Hamiltonian:                                13.747     0.068   0.0% |
 Atomic:                                     3.886     3.177   0.1% |
  XC Correction:                             0.709     0.709   0.0% |
 Calculate atomic Hamiltonians:              6.330     6.330   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.411     3.411   0.1% |
LCAO initialization:                        66.079     0.303   0.0% |
 LCAO eigensolver:                           5.073     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.217     0.217   0.0% |
  Potential matrix:                          4.774     4.774   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              59.618    59.618   1.0% |
 Set positions (LCAO WFS):                   1.085     0.205   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.614     0.614   0.0% |
  ST tci:                                    0.204     0.204   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.445     0.445   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                5475.976   218.807   3.8% |-|
 Davidson:                                4535.849   862.554  15.2% |-----|
  Apply H:                                 449.639   437.770   7.7% |--|
   HMM T:                                   11.869    11.869   0.2% |
  Subspace diag:                           790.796     0.033   0.0% |
   calc_h_matrix:                          586.209   138.113   2.4% ||
    Apply H:                               448.096   435.437   7.7% |--|
     HMM T:                                 12.659    12.659   0.2% |
   diagonalize:                             13.604    13.604   0.2% |
   rotate_psi:                             190.949   190.949   3.4% ||
  calc. matrices:                         1714.735   823.960  14.5% |-----|
   Apply H:                                890.775   867.171  15.3% |-----|
    HMM T:                                  23.604    23.604   0.4% |
  diagonalize:                             368.694   368.694   6.5% |--|
  rotate_psi:                              349.431   349.431   6.1% |-|
 Density:                                  453.122     0.007   0.0% |
  Atomic density matrices:                   1.126     1.126   0.0% |
  Mix:                                     185.092   185.092   3.3% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          266.802   266.795   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              252.045     1.588   0.0% |
  Atomic:                                   33.122    16.885   0.3% |
   XC Correction:                           16.237    16.237   0.3% |
  Calculate atomic Hamiltonians:           140.561   140.561   2.5% ||
  Communicate:                               0.028     0.028   0.0% |
  Poisson:                                   1.023     1.023   0.0% |
  XC 3D grid:                               75.723    75.723   1.3% ||
 Orthonormalize:                            16.153     0.003   0.0% |
  calc_s_matrix:                             2.882     2.882   0.1% |
  inverse-cholesky:                          0.230     0.230   0.0% |
  projections:                               8.850     8.850   0.2% |
  rotate_psi_s:                              4.189     4.189   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      31.568    31.568   0.6% |
-------------------------------------------------------------------
Total:                                              5684.596 100.0%

Memory usage: 1005.44 MiB
Date: Mon Mar 27 10:51:00 2023
