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

User:   lacmarco@node032.cluster
Date:   Mon Mar 27 09:04:42 2023
Arch:   x86_64
Pid:    91442
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: 181.68 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        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    PdAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Au     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 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     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 Au     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 Au     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 09:07:00  -148.760436
iter:   2 09:07:49  -139.061120  -1.29  -1.20
iter:   3 09:08:37  -136.716990  -1.51  -1.27
iter:   4 09:09:26  -174.013169  -0.80  -1.29
iter:   5 09:10:15  -135.142814  -0.67  -1.24
iter:   6 09:11:04  -120.524547  -1.65  -1.70
iter:   7 09:11:53  -116.743199  -1.81  -1.81
iter:   8 09:12:42  -117.165354  -2.33  -1.85
iter:   9 09:13:32  -115.885400  -2.11  -1.93
iter:  10 09:14:21  -115.464276  -2.68  -2.06
iter:  11 09:15:09  -115.205878  -2.91  -2.14
iter:  12 09:15:57  -115.000745  -3.00  -2.21
iter:  13 09:16:47  -114.900872  -2.93  -2.29
iter:  14 09:17:36  -114.857840c -3.40  -2.35
iter:  15 09:18:26  -114.832623c -3.18  -2.45
iter:  16 09:19:14  -114.819012c -3.72  -2.63
iter:  17 09:20:03  -114.847061c -4.05  -2.70
iter:  18 09:20:53  -114.829010c -4.01  -2.67
iter:  19 09:21:41  -114.805010c -4.16  -2.75
iter:  20 09:22:30  -114.802794c -4.52  -2.95
iter:  21 09:23:19  -114.798733c -4.40  -3.02
iter:  22 09:24:09  -114.796691c -4.68  -3.17
iter:  23 09:24:58  -114.797305c -5.50  -3.22
iter:  24 09:25:46  -114.800701c -5.24  -3.23
iter:  25 09:26:34  -114.796113c -5.05  -3.15
iter:  26 09:27:24  -114.796538c -5.19  -3.37
iter:  27 09:28:13  -114.796176c -5.36  -3.53
iter:  28 09:29:01  -114.796046c -5.63  -3.78
iter:  29 09:29:49  -114.795990c -6.61  -3.99
iter:  30 09:30:39  -114.796133c -6.18  -4.09c
iter:  31 09:31:27  -114.795882c -6.41  -3.98
iter:  32 09:32:16  -114.795875c -7.42c -4.46c

Converged after 32 iterations.

Dipole moment: (-3.856011, 0.182937, -0.015146) |e|*Ang

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

Kinetic:       -182.983047
Potential:      +14.758721
External:        +0.000000
XC:             +57.467595
Entropy (-ST):   -2.234473
Local:           -2.921908
--------------------------
Free energy:   -115.913111
Extrapolated:  -114.795875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47975    1.38044
  0   299     -0.45102    1.25141
  0   300     -0.42719    1.13692
  0   301     -0.41139    1.05871

  1   298     -0.42722    1.13707
  1   299     -0.40502    1.02691
  1   300     -0.38408    0.92240
  1   301     -0.37803    0.89239


Fermi level: -0.39963

No gap

Forces in eV/Ang:
  0 Pd    0.08728   -0.10591    0.16048
  1 Pd    0.00641    0.01069    0.25070
  2 Pd    0.27863    0.00622   -0.06143
  3 Pd    0.00441    0.10414   -0.22442
  4 Au   -0.17138   -0.00741   -0.20622
  5 Pd    0.13735    0.27232   -0.15025
  6 Pd   -0.12386    0.39507    0.04883
  7 Au    0.20710    0.39559   -0.07411
  8 Au   -0.31038    0.11372    0.53959
  9 Pd    0.09501    0.21911   -0.05379
 10 Pd    0.22029    0.09412    0.03862
 11 Pd   -0.13699   -0.00964    0.12021
 12 Pd    0.12130    0.00387   -0.21925
 13 Pd   -0.11863   -0.11468   -0.08003
 14 Pd    0.13760    0.00724    0.12854
 15 Pd   -0.12824   -0.26882   -0.21386
 16 Pd   -0.27307   -0.39530   -0.03042
 17 Pd   -0.11509   -0.28083   -0.04880
 18 Pd   -0.07241   -0.07267   -0.17755
 19 Au   -0.06889   -0.30838    0.67757
 20 Pd   -0.07276    0.04739    0.05166
 21 Au   -0.00614   -0.18833   -0.48284
 22 Pd   -0.28504   -0.12297    0.04214
 23 Pd    0.00505   -0.04020   -0.08716
 24 Pd    0.12558    0.25987   -0.15428
 25 Pd   -0.14322    0.00444    0.18418
 26 Pd    0.12572    0.12541    0.06889
 27 Pd   -0.14644    0.12360    0.08157
 28 Pd    0.19448    0.20776    0.07769
 29 Pd   -0.08857    0.07571   -0.20266
 30 Pd   -0.21608   -0.04618   -0.05842
 31 Pd    0.13967    0.13730   -0.02469
 32 Au   -0.17937    0.17522   -0.15520
 33 Au    0.17024    0.04216    0.06068
 34 Pd   -0.12773   -0.26354    0.16934
 35 Pd    0.11720   -0.00985    0.13709
 36 Au    0.38757   -0.17773   -0.03008
 37 Pd    0.11331   -0.12480    0.07892
 38 Pd    0.06322   -0.21395   -0.08126
 39 Pd    0.05736   -0.07036   -0.06807

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996937   -0.010591   10.016048    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994297    2.006516   10.025070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.016072    2.006070   11.999304    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994097    0.010414   11.983005    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971071   -0.000741   13.990273    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007392    2.032679   13.995870    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975823    2.044955   16.021225    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.014367    0.039559   16.008931    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.957171    0.011372   18.075749    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003158    2.027359   18.016410    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.010238    4.020307   10.003862    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.979958    6.015378   10.012021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000339    6.016729   11.983523    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981794    3.999427   11.997445    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001969    4.011618   14.023748    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980833    5.989460   13.989509    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.960902    5.976813   16.013300    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982148    3.982812   16.011462    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.980968    4.003628   18.004034    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.986768    5.985504   18.089547    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991828    0.004739   10.005166    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982148    1.986614    9.951716    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.970600    1.993150   12.009662    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.983267   -0.004020   11.996732    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011662    0.025987   13.995467    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968439    2.005892   14.029313    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011676    2.017988   16.023232    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968118    0.012360   16.024499    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.018552    0.020776   18.029558    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.973905    2.013019   18.001524    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.977496    4.006277    9.994158    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.996729    6.030072    9.997531    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.981167    6.033864   11.989928    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.999785    4.015110   12.011515    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.986331    3.984541   14.027829    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994482    6.015357   14.024604    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.037861    5.998569   16.013334    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994092    3.998415   16.024234    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.005426    3.989500   18.013664    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.988498    6.009306   18.014983    ( 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 09:33:39  -119.441407  -1.49
iter:   2 09:34:29  -142.328081  -1.45  -1.89
iter:   3 09:35:18  -117.627824  -2.02  -1.51
iter:   4 09:36:07  -115.426994  -2.33  -2.04
iter:   5 09:36:57  -115.185886  -3.06  -2.36
iter:   6 09:37:47  -115.229108c -3.07  -2.49
iter:   7 09:38:34  -115.081157c -3.45  -2.43
iter:   8 09:39:21  -114.995129c -3.43  -2.59
iter:   9 09:40:06  -114.992261c -4.15  -2.95
iter:  10 09:40:56  -114.990625c -4.65  -3.01
iter:  11 09:41:43  -114.986105c -4.66  -3.06
iter:  12 09:42:33  -114.986489c -4.66  -3.14
iter:  13 09:43:24  -114.985800c -4.74  -3.23
iter:  14 09:44:15  -114.984148c -5.27  -3.33
iter:  15 09:45:05  -114.983977c -5.28  -3.57
iter:  16 09:45:54  -114.983764c -5.40  -3.73
iter:  17 09:46:45  -114.983697c -5.76  -3.83
iter:  18 09:47:35  -114.983480c -6.21  -3.87
iter:  19 09:48:24  -114.983467c -6.34  -4.00
iter:  20 09:49:14  -114.983363c -6.44  -4.03c
iter:  21 09:50:05  -114.983324c -6.81  -4.09c
iter:  22 09:50:56  -114.983317c -6.91  -4.20c
iter:  23 09:51:46  -114.983354c -6.60  -4.27c
iter:  24 09:52:35  -114.983377c -7.20  -4.44c
iter:  25 09:53:25  -114.983388c -7.31  -4.46c
iter:  26 09:54:16  -114.983398c -7.33  -4.62c
iter:  27 09:55:06  -114.983384c -7.50c -4.61c

Converged after 27 iterations.

Dipole moment: (-3.511395, -4.810902, -0.020195) |e|*Ang

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

Kinetic:       -188.753033
Potential:      +19.652288
External:        +0.000000
XC:             +58.215127
Entropy (-ST):   -2.238359
Local:           -2.978587
--------------------------
Free energy:   -116.102564
Extrapolated:  -114.983384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48342    1.36914
  0   299     -0.45967    1.26237
  0   300     -0.43058    1.12262
  0   301     -0.41546    1.04758

  1   298     -0.42771    1.10842
  1   299     -0.40950    1.01782
  1   300     -0.39243    0.93258
  1   301     -0.38090    0.87546


Fermi level: -0.40594

No gap

Forces in eV/Ang:
  0 Pd    0.03687   -0.02049    0.02872
  1 Pd    0.00270    0.01669    0.01775
  2 Pd   -0.07996    0.02562   -0.04048
  3 Pd   -0.03793    0.00339    0.02698
  4 Au    0.06870    0.03771    0.08955
  5 Pd   -0.05195   -0.00341   -0.03341
  6 Pd   -0.00740   -0.10747   -0.00628
  7 Au   -0.10288   -0.14647    0.08777
  8 Au   -0.00829    0.02146    0.13517
  9 Pd    0.01180    0.07703    0.02796
 10 Pd    0.06036   -0.00560   -0.04076
 11 Pd   -0.06270   -0.01796   -0.03268
 12 Pd    0.01523   -0.00873   -0.02238
 13 Pd    0.02049    0.02141   -0.02893
 14 Pd   -0.00868   -0.03840   -0.06896
 15 Pd    0.00939    0.02049    0.05709
 16 Pd    0.12274    0.12275    0.11259
 17 Pd    0.05317    0.07878    0.07164
 18 Pd   -0.03945   -0.04459    0.02775
 19 Au   -0.01240   -0.02082    0.13083
 20 Pd   -0.02903    0.05225   -0.05683
 21 Au    0.00426   -0.01394   -0.17563
 22 Pd    0.10218    0.05821   -0.09373
 23 Pd   -0.00408    0.06673   -0.07951
 24 Pd   -0.00208   -0.01562   -0.03505
 25 Pd    0.01054    0.04057   -0.05064
 26 Pd    0.04495    0.05466    0.02662
 27 Pd    0.07680    0.05087    0.04088
 28 Pd    0.02374    0.03301    0.03014
 29 Pd   -0.04320    0.05941   -0.01259
 30 Pd   -0.04495   -0.04744    0.03534
 31 Pd    0.04593    0.03467   -0.00847
 32 Au    0.03787   -0.08677    0.03719
 33 Au   -0.05254   -0.08918   -0.05304
 34 Pd    0.02758    0.01116   -0.05905
 35 Pd   -0.02074   -0.04339   -0.08446
 36 Au   -0.20209    0.01589    0.05086
 37 Pd   -0.01390   -0.06592   -0.01605
 38 Pd    0.01789   -0.07865   -0.01044
 39 Pd    0.03916   -0.04687    0.03301

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001356   -0.013606   10.020391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994621    2.008235   10.029232    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011053    2.008610   11.994788    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990470    0.011758   11.983427    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976046    0.002835   13.996926    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003705    2.035005   13.991172    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973899    2.038410   16.021094    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.006433    0.029246   16.016700    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.953342    0.014557   18.094089    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005226    2.036948   18.018591    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018226    4.020683   10.000295    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972555    6.013546   10.010031    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002996    6.015922   11.979219    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982619    4.000379   11.993866    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002472    4.007974   14.018330    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980491    5.988822   13.992947    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970115    5.984834   16.023897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986170    3.987695   16.017917    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976445    3.998605   18.004987    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.984896    5.980482   18.108813    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.988309    0.010257   10.000172    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.982500    1.983429    9.930016    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.977706    1.997583   12.001005    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982921    0.002044   11.988189    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012685    0.027010   13.990571    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.968063    2.009860   14.026210    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.017251    2.024500   16.026479    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.974120    0.018487   16.029250    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.022745    0.025996   18.033233    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.968862    2.019505   17.998329    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.971040    4.001237    9.997008    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.002534    6.034765    9.996471    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.983082    6.027178   11.992012    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.996362    4.006893   12.006975    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987754    3.983050   14.023767    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.993618    6.011063   14.017769    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.022088    5.998373   16.017961    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.993852    3.990820   16.023451    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.007773    3.979804   18.011861    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.992846    6.004085   18.017513    ( 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 09:56:20  -115.864548  -2.61
iter:   2 09:57:11  -125.285880  -1.98  -2.23
iter:   3 09:58:02  -115.640629  -2.47  -1.76
iter:   4 09:58:52  -115.053148  -3.10  -2.38
iter:   5 09:59:41  -115.023408  -3.80  -2.90
iter:   6 10:00:32  -115.026205c -4.35  -3.06
iter:   7 10:01:22  -115.012917c -4.95  -3.09
iter:   8 10:02:12  -115.011192c -4.83  -3.40
iter:   9 10:03:02  -115.010923c -5.32  -3.57
iter:  10 10:03:53  -115.010798c -5.82  -3.66
iter:  11 10:04:43  -115.010850c -5.74  -3.77
iter:  12 10:05:34  -115.010952c -6.10  -3.94
iter:  13 10:06:23  -115.011262c -6.13  -3.96
iter:  14 10:07:14  -115.010792c -6.53  -3.85
iter:  15 10:08:05  -115.010661c -6.45  -4.13c
iter:  16 10:08:54  -115.010597c -6.73  -4.44c
iter:  17 10:09:43  -115.010590c -7.28  -4.53c
iter:  18 10:10:35  -115.010582c -7.52c -4.57c

Converged after 18 iterations.

Dipole moment: (-3.510988, -5.668292, -0.020631) |e|*Ang

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

Kinetic:       -190.946024
Potential:      +21.441819
External:        +0.000000
XC:             +58.563519
Entropy (-ST):   -2.236934
Local:           -2.951428
--------------------------
Free energy:   -116.129049
Extrapolated:  -115.010582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48549    1.37053
  0   299     -0.46261    1.26794
  0   300     -0.43070    1.11460
  0   301     -0.41734    1.04826

  1   298     -0.42995    1.11087
  1   299     -0.41227    1.02292
  1   300     -0.39677    0.94550
  1   301     -0.38236    0.87404


Fermi level: -0.40768

No gap

Forces in eV/Ang:
  0 Pd    0.02945    0.00597   -0.00265
  1 Pd   -0.00914    0.00074   -0.00583
  2 Pd   -0.06236    0.00175   -0.04466
  3 Pd    0.01497   -0.00941    0.02574
  4 Au   -0.00749   -0.00384    0.00275
  5 Pd    0.00544   -0.01689    0.01425
  6 Pd    0.03960   -0.04766    0.01577
  7 Au   -0.01026   -0.01856    0.09890
  8 Au    0.00319    0.03549    0.10908
  9 Pd   -0.00434    0.02308    0.00566
 10 Pd    0.01496   -0.01606   -0.04193
 11 Pd   -0.00303    0.00030   -0.02466
 12 Pd   -0.01994   -0.00812    0.03390
 13 Pd    0.00845    0.01522    0.00392
 14 Pd   -0.00297    0.00953   -0.00745
 15 Pd   -0.00375    0.00509    0.00911
 16 Pd    0.03201    0.03752    0.06130
 17 Pd   -0.01100    0.02475    0.02414
 18 Pd   -0.02801   -0.03817    0.01501
 19 Au   -0.00418   -0.01502    0.11887
 20 Pd   -0.03843    0.00291   -0.02335
 21 Au    0.02460    0.00534   -0.14122
 22 Pd    0.04641    0.00484   -0.05225
 23 Pd    0.00874    0.03443   -0.03332
 24 Pd   -0.01257    0.00298    0.01272
 25 Pd    0.01299   -0.01126   -0.03511
 26 Pd   -0.05114   -0.04428   -0.04062
 27 Pd    0.00829   -0.03519    0.01056
 28 Pd    0.00522    0.01532    0.00477
 29 Pd   -0.00586    0.02936    0.03096
 30 Pd   -0.02085   -0.01577   -0.00288
 31 Pd    0.01574    0.00698    0.00178
 32 Au    0.01182   -0.00614   -0.02995
 33 Au    0.00273   -0.03504   -0.10350
 34 Pd   -0.00182    0.01181   -0.01746
 35 Pd    0.00978   -0.00137    0.00907
 36 Au   -0.02817    0.03273    0.04372
 37 Pd    0.00941    0.05746   -0.04268
 38 Pd    0.01817   -0.01301    0.02110
 39 Pd   -0.00071   -0.03966   -0.01295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.008819   -0.014898   10.023220    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993413    2.009349   10.031951    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000110    2.010306   11.985048    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990831    0.011590   11.986453    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976691    0.004158   13.999895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003266    2.035115   13.990004    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978333    2.029536   16.023733    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.001602    0.022833   16.035922    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.950076    0.022425   18.123974    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006195    2.046962   18.020377    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.026108    4.018900    9.992034    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.967294    6.012538   10.005755    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002006    6.014241   11.980951    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983749    4.002651   11.992084    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003023    4.007496   14.014892    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979034    5.987822   13.995101    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978672    5.992940   16.039063    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986049    3.992710   16.024942    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.969227    3.989534   18.006890    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.982852    5.973745   18.141465    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.980023    0.013987    9.994084    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.986482    1.981503    9.893601    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987282    2.000106   11.988371    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.984117    0.010500   11.977865    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011966    0.029426   13.989037    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.969107    2.010310   14.020043    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013036    2.021863   16.022318    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.977912    0.017041   16.033931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.026897    0.032349   18.036404    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.964714    2.028026   18.000301    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.963105    3.995777    9.997810    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.008909    6.039157    9.996033    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.985006    6.023498   11.987671    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.995821    3.997172   11.988736    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987566    3.982656   14.019737    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.995292    6.008444   14.016167    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.011147    6.002397   16.027127    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.995789    3.994914   16.016814    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012221    3.971322   18.013716    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995425    5.994687   18.016523    ( 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 10:11:51  -115.853439  -2.50
iter:   2 10:12:40  -121.979822  -2.11  -2.24
iter:   3 10:13:29  -115.561937  -2.47  -1.86
iter:   4 10:14:20  -115.082681  -3.24  -2.40
iter:   5 10:15:10  -115.042787  -3.91  -2.87
iter:   6 10:15:59  -115.040614c -4.50  -3.07
iter:   7 10:16:49  -115.033713c -4.84  -3.18
iter:   8 10:17:40  -115.031340c -4.80  -3.37
iter:   9 10:18:31  -115.031006c -5.45  -3.54
iter:  10 10:19:20  -115.031408c -5.67  -3.65
iter:  11 10:20:09  -115.030998c -5.82  -3.67
iter:  12 10:20:59  -115.031017c -5.92  -3.87
iter:  13 10:21:50  -115.031011c -6.38  -3.99
iter:  14 10:22:38  -115.030976c -6.68  -4.14c
iter:  15 10:23:26  -115.030891c -6.47  -4.11c
iter:  16 10:24:17  -115.030785c -6.73  -4.30c
iter:  17 10:25:08  -115.030729c -6.83  -4.41c
iter:  18 10:25:57  -115.030692c -7.43c -4.46c

Converged after 18 iterations.

Dipole moment: (-3.455253, -6.608784, -0.022026) |e|*Ang

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

Kinetic:       -194.248964
Potential:      +24.151103
External:        +0.000000
XC:             +59.144892
Entropy (-ST):   -2.234826
Local:           -2.960310
--------------------------
Free energy:   -116.148105
Extrapolated:  -115.030692

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48891    1.37059
  0   299     -0.46760    1.27526
  0   300     -0.43262    1.10723
  0   301     -0.42084    1.04871

  1   298     -0.43295    1.10885
  1   299     -0.41720    1.03054
  1   300     -0.40251    0.95711
  1   301     -0.38487    0.86964


Fermi level: -0.41109

No gap

Forces in eV/Ang:
  0 Pd    0.01728    0.01065   -0.02285
  1 Pd   -0.01742   -0.01363   -0.01446
  2 Pd    0.00903   -0.01302   -0.00872
  3 Pd    0.02304   -0.00320    0.02538
  4 Au   -0.01115   -0.01682   -0.02154
  5 Pd    0.00499   -0.02471    0.01070
  6 Pd    0.00735    0.00259    0.01028
  7 Au    0.00233    0.01112    0.04680
  8 Au   -0.00474    0.01776    0.05446
  9 Pd   -0.00438   -0.01172    0.01935
 10 Pd   -0.00721   -0.00312   -0.03548
 11 Pd    0.02254    0.01155   -0.00635
 12 Pd   -0.02762   -0.00756    0.03025
 13 Pd   -0.01534   -0.01150    0.02455
 14 Pd   -0.01072    0.01001    0.01916
 15 Pd    0.00704    0.02108    0.00433
 16 Pd    0.00044    0.00319    0.02410
 17 Pd   -0.02520    0.00955   -0.00286
 18 Pd   -0.00870   -0.01222    0.00844
 19 Au   -0.00228   -0.00938    0.06612
 20 Pd   -0.01667   -0.02029   -0.00483
 21 Au    0.01535   -0.00325   -0.08623
 22 Pd   -0.00439   -0.02998   -0.00158
 23 Pd   -0.01100   -0.00824   -0.00717
 24 Pd   -0.00837   -0.02051    0.02003
 25 Pd    0.00868   -0.01123    0.00792
 26 Pd   -0.02299   -0.03273   -0.03947
 27 Pd   -0.00496   -0.03407    0.00932
 28 Pd    0.00038    0.00011    0.01226
 29 Pd    0.01006   -0.00474    0.00655
 30 Pd    0.00290    0.01077   -0.04623
 31 Pd   -0.00318   -0.00275   -0.00348
 32 Au    0.02167    0.04361   -0.02247
 33 Au    0.01698    0.03168   -0.04908
 34 Pd    0.00825    0.02213    0.00248
 35 Pd   -0.00714    0.01497    0.01578
 36 Au    0.03865    0.01036    0.01237
 37 Pd    0.00098    0.03095   -0.04029
 38 Pd    0.00850    0.03185    0.01113
 39 Pd   -0.01210   -0.00535   -0.00990

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014568   -0.014674   10.022014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990697    2.008198   10.031889    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997231    2.009659   11.980009    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993034    0.011551   11.991000    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.976925    0.003229   13.999709    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.002622    2.032326   13.989679    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979740    2.025652   16.025790    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.998105    0.019445   16.049809    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.947313    0.027908   18.145061    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006490    2.050827   18.024374    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.029599    4.018172    9.983733    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.966845    6.013369   10.003172    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998654    6.012474   11.984283    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982037    4.001805   11.994041    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001751    4.007592   14.015050    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979619    5.990463   13.997411    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983857    5.998011   16.049688    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983720    3.996931   16.028343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.964756    3.983956   18.008884    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.981406    5.969107   18.165208    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.974490    0.013765    9.990273    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.989751    1.979486    9.865220    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.991257    1.997813   11.982292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982652    0.013298   11.971524    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.010934    0.027319   13.989930    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.970482    2.010141   14.018742    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010650    2.018729   16.016719    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980119    0.013845   16.038002    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.029345    0.035608   18.040191    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.963505    2.031500   18.000595    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.959502    3.994378    9.992197    ( 0.0000,  0.0000,  0.0000)
  31 Pd     1.011893    6.041372    9.995056    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.989280    6.026749   11.984119    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.997004    3.996779   11.975855    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.989226    3.985293   14.017786    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.994324    6.008560   14.015750    ( 0.0000,  0.0000,  0.0000)
  36 Au     7.008885    6.004753   16.032611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.996287    3.997739   16.009140    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.015284    3.970717   18.015140    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.995741    5.989974   18.015724    ( 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 10:27:11  -115.250359  -2.91
iter:   2 10:28:02  -115.712325  -2.88  -2.50
iter:   3 10:28:52  -115.559284  -3.09  -2.31
iter:   4 10:29:40  -115.044267  -3.80  -2.35
iter:   5 10:30:29  -115.041304  -4.66  -3.28
iter:   6 10:31:19  -115.038737c -4.88  -3.34
iter:   7 10:32:10  -115.037867c -5.13  -3.53
iter:   8 10:32:58  -115.037820c -5.77  -3.69
iter:   9 10:33:47  -115.038294c -5.82  -3.77
iter:  10 10:34:38  -115.039133c -5.81  -3.76
iter:  11 10:35:27  -115.037998c -5.86  -3.59
iter:  12 10:36:15  -115.037895c -6.56  -4.13c
iter:  13 10:37:02  -115.037793c -6.79  -4.27c
iter:  14 10:37:51  -115.037689c -6.61  -4.39c
iter:  15 10:38:40  -115.037680c -7.18  -4.54c
iter:  16 10:39:29  -115.037686c -7.48c -4.58c

Converged after 16 iterations.

Dipole moment: (-3.352943, -6.685309, -0.022893) |e|*Ang

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

Kinetic:       -197.253893
Potential:      +26.657432
External:        +0.000000
XC:             +59.643596
Entropy (-ST):   -2.233316
Local:           -2.968162
--------------------------
Free energy:   -116.154344
Extrapolated:  -115.037686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49256    1.37140
  0   299     -0.47195    1.27936
  0   300     -0.43570    1.10540
  0   301     -0.42417    1.04807

  1   298     -0.43555    1.10462
  1   299     -0.42090    1.03176
  1   300     -0.40718    0.96316
  1   301     -0.38684    0.86234


Fermi level: -0.41455

No gap

Forces in eV/Ang:
  0 Pd    0.00130    0.00210   -0.01730
  1 Pd   -0.00511   -0.01083   -0.01563
  2 Pd    0.00076   -0.00660    0.00486
  3 Pd    0.00680   -0.00955    0.00441
  4 Au   -0.01965   -0.01296   -0.00866
  5 Pd    0.01155   -0.00657    0.02614
  6 Pd   -0.00004    0.01426    0.00624
  7 Au    0.00682    0.02111    0.01783
  8 Au   -0.00688    0.00135    0.01450
  9 Pd    0.00555   -0.01401    0.01270
 10 Pd   -0.01120    0.00403   -0.01637
 11 Pd    0.01963    0.00572    0.01469
 12 Pd    0.00108    0.00197    0.00448
 13 Pd    0.00401    0.00265    0.01469
 14 Pd   -0.00574    0.01171    0.02239
 15 Pd    0.00823    0.00316   -0.00221
 16 Pd   -0.01845   -0.01483    0.00135
 17 Pd   -0.00997   -0.00935   -0.00974
 18 Pd   -0.00220    0.00616    0.00301
 19 Au   -0.00075   -0.00365    0.01828
 20 Pd    0.00214   -0.00972   -0.01038
 21 Au    0.00311   -0.00491   -0.01668
 22 Pd   -0.00289   -0.00459    0.01289
 23 Pd    0.00703    0.00725    0.00021
 24 Pd    0.00094   -0.00661    0.03027
 25 Pd    0.00058   -0.01032    0.00081
 26 Pd   -0.01488   -0.00845   -0.00638
 27 Pd   -0.00049   -0.01417    0.00386
 28 Pd   -0.00245   -0.00331    0.01513
 29 Pd    0.00220   -0.01024   -0.00913
 30 Pd    0.00813    0.01093   -0.02908
 31 Pd   -0.00185    0.00154   -0.02433
 32 Au   -0.01191    0.00659   -0.01161
 33 Au    0.00485   -0.00193   -0.00934
 34 Pd   -0.00439    0.00699   -0.00258
 35 Pd    0.00454    0.01696    0.02145
 36 Au    0.02891   -0.00163    0.00562
 37 Pd    0.00194    0.00973   -0.00227
 38 Pd    0.00079    0.02621   -0.00366
 39 Pd   -0.00562    0.00725    0.00553

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.265    22.265   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.562    85.562   1.5% ||
Hamiltonian:                                12.903     0.066   0.0% |
 Atomic:                                     3.482     2.738   0.0% |
  XC Correction:                             0.744     0.744   0.0% |
 Calculate atomic Hamiltonians:              6.551     6.551   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 2.758     2.758   0.0% |
LCAO initialization:                        72.485     0.391   0.0% |
 LCAO eigensolver:                           5.724     0.002   0.0% |
  Calculate projections:                     0.032     0.032   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.302     0.302   0.0% |
  Potential matrix:                          5.316     5.316   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              64.970    64.970   1.1% |
 Set positions (LCAO WFS):                   1.400     0.335   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.770     0.770   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.754     0.754   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                5481.049   413.697   7.3% |--|
 Davidson:                                4383.226   879.626  15.4% |-----|
  Apply H:                                 441.489   430.181   7.5% |--|
   HMM T:                                   11.308    11.308   0.2% |
  Subspace diag:                           753.025     0.041   0.0% |
   calc_h_matrix:                          547.702   119.245   2.1% ||
    Apply H:                               428.458   416.535   7.3% |--|
     HMM T:                                 11.923    11.923   0.2% |
   diagonalize:                             15.370    15.370   0.3% |
   rotate_psi:                             189.911   189.911   3.3% ||
  calc. matrices:                         1572.740   705.082  12.4% |----|
   Apply H:                                867.658   843.927  14.8% |-----|
    HMM T:                                  23.731    23.731   0.4% |
  diagonalize:                             412.371   412.371   7.2% |--|
  rotate_psi:                              323.976   323.976   5.7% |-|
 Density:                                  414.181     0.008   0.0% |
  Atomic density matrices:                   1.499     1.499   0.0% |
  Mix:                                     172.050   172.050   3.0% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          240.536   240.529   4.2% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              254.056     1.462   0.0% |
  Atomic:                                   50.158    34.328   0.6% |
   XC Correction:                           15.830    15.830   0.3% |
  Calculate atomic Hamiltonians:           141.869   141.869   2.5% ||
  Communicate:                               0.042     0.042   0.0% |
  Poisson:                                   0.954     0.954   0.0% |
  XC 3D grid:                               59.571    59.571   1.0% |
 Orthonormalize:                            15.889     0.003   0.0% |
  calc_s_matrix:                             2.252     2.252   0.0% |
  inverse-cholesky:                          0.334     0.334   0.0% |
  projections:                               9.166     9.166   0.2% |
  rotate_psi_s:                              4.133     4.133   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      29.255    29.255   0.5% |
-------------------------------------------------------------------
Total:                                              5704.312 100.0%

Memory usage: 994.50 MiB
Date: Mon Mar 27 10:39:46 2023
