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

User:   lacmarco@node061.cluster
Date:   Mon Mar 27 10:27:12 2023
Arch:   x86_64
Pid:    90206
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: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.61 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Au       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Au  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd        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 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 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 Au     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 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:30:11  -154.043525
iter:   2 10:31:05  -143.840227  -1.24  -1.20
iter:   3 10:32:03  -136.872210  -1.61  -1.27
iter:   4 10:32:58  -135.593431  -0.69  -1.31
iter:   5 10:33:54  -130.382146  -1.28  -1.53
iter:   6 10:34:52  -122.677835  -1.79  -1.64
iter:   7 10:35:47  -119.841459  -2.27  -1.84
iter:   8 10:36:44  -119.004852  -2.19  -1.94
iter:   9 10:37:42  -118.978078  -2.82  -2.02
iter:  10 10:38:38  -118.659362  -2.58  -2.05
iter:  11 10:39:26  -118.419812  -3.18  -2.16
iter:  12 10:40:11  -118.198610  -2.85  -2.26
iter:  13 10:41:04  -118.156643c -3.36  -2.56
iter:  14 10:42:01  -118.130608c -3.97  -2.63
iter:  15 10:42:55  -118.097391c -3.59  -2.75
iter:  16 10:43:51  -118.113436c -3.97  -2.90
iter:  17 10:44:45  -118.090169c -4.44  -2.84
iter:  18 10:45:42  -118.081982c -4.54  -3.05
iter:  19 10:46:37  -118.081229c -4.73  -3.14
iter:  20 10:47:33  -118.081834c -5.21  -3.21
iter:  21 10:48:27  -118.081783c -5.22  -3.29
iter:  22 10:49:24  -118.081580c -5.72  -3.52
iter:  23 10:50:20  -118.081782c -5.79  -3.69
iter:  24 10:51:15  -118.081076c -5.90  -3.74
iter:  25 10:52:11  -118.081189c -6.53  -3.95
iter:  26 10:53:08  -118.081036c -6.72  -4.06c
iter:  27 10:54:05  -118.081011c -6.83  -4.21c
iter:  28 10:55:00  -118.081022c -7.04  -4.26c
iter:  29 10:55:51  -118.081052c -7.25  -4.29c
iter:  30 10:56:40  -118.081222c -7.07  -4.31c
iter:  31 10:57:39  -118.081084c -7.61c -4.25c

Converged after 31 iterations.

Dipole moment: (-2.634165, 0.120797, 0.057505) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -197.192837
Potential:      +21.066900
External:        +0.000000
XC:             +62.233745
Entropy (-ST):   -2.321493
Local:           -3.028145
--------------------------
Free energy:   -119.241831
Extrapolated:  -118.081084

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33914    1.35748
  0   307     -0.32325    1.28629
  0   308     -0.29577    1.15586
  0   309     -0.27353    1.04591

  1   306     -0.27697    1.06305
  1   307     -0.27131    1.03480
  1   308     -0.25563    0.95647
  1   309     -0.21661    0.76578


Fermi level: -0.26434

No gap

Forces in eV/Ang:
  0 Pd    0.00452   -0.00925    0.19794
  1 Pd   -0.07441   -0.07931    0.19543
  2 Pd    0.11376   -0.01205   -0.19038
  3 Pd   -0.01618    0.11611   -0.18140
  4 Au    0.00468    0.00185   -0.03872
  5 Pd    0.14902    0.13492   -0.02739
  6 Pd   -0.03475   -0.04715   -0.00245
  7 Pd   -0.03286    0.12797    0.02876
  8 Pd   -0.13382    0.10669   -0.18263
  9 Pd    0.03400   -0.14136    0.02558
 10 Pd    0.12797    0.00921    0.10284
 11 Pd   -0.20891    0.07720    0.06533
 12 Pd    0.11653    0.01050   -0.20173
 13 Pd   -0.29925   -0.12487    0.01528
 14 Pd    0.14681    0.00926    0.14135
 15 Pd    0.01105   -0.16378    0.10135
 16 Pd   -0.16076    0.04435   -0.10065
 17 Pd    0.13810   -0.15626   -0.33693
 18 Au   -0.44917   -0.15055    0.40190
 19 Au    0.03880    0.33470    0.43342
 20 Au    0.11164   -0.12035   -0.35020
 21 Pd    0.00151    0.12769    0.09135
 22 Pd    0.07022   -0.20704    0.05642
 23 Pd   -0.11148   -0.30132    0.05922
 24 Pd    0.01509    0.12141   -0.21086
 25 Pd   -0.00926    0.13245    0.12553
 26 Pd   -0.15425    0.01624    0.13501
 27 Pd    0.04234    0.12616   -0.11593
 28 Pd    0.04640    0.00024    0.05467
 29 Au    0.16273    0.13739    0.30000
 30 Pd   -0.03621   -0.03579   -0.16664
 31 Au   -0.17075   -0.17895   -0.63366
 32 Pd    0.20249    0.20109   -0.07816
 33 Au   -0.16176    0.40082    0.06098
 34 Au    0.40039   -0.16680    0.06356
 35 Pd   -0.11394   -0.12064    0.26242
 36 Pd   -0.02055   -0.02331    0.25201
 37 Pd    0.17197   -0.11398   -0.21840
 38 Pd   -0.13023    0.00191    0.07313
 39 Pd    0.24185   -0.12026   -0.03956
 40 Pd   -0.02255    0.03426   -0.17724

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988661   -0.000925   10.019794    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.986215    1.997516   10.019543    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999585    2.004242   11.986409    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992039    0.011611   11.987307    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.988677    0.000185   14.007023    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008558    2.018940   14.008156    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984735    2.000732   16.016097    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.990371    0.012797   16.019218    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.974827    0.010669   18.003526    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997057    1.991311   18.024347    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001006    4.011816   10.010284    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.972766    6.024062   10.006533    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999863    6.017392   11.985275    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.963731    3.998407   12.006976    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002890    4.011821   14.025030    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994761    5.999964   14.021030    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972133    6.020777   16.006277    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007467    3.995269   15.982649    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.943292    3.995840   18.061979    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.997536    6.049812   18.065132    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.004821    3.998860   19.992217    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999255    0.012769   10.009135    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.989784    1.984743   10.005642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987956    1.975316   12.011369    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984271    0.012141   11.984362    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998178    0.013245   14.023448    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967337    2.007071   14.024396    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003338    2.018064   16.004749    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.987401    0.000024   16.021809    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.015377    0.013739   18.051789    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979141    2.001868   18.005125    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.982029    3.993000    9.936634    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.003011    6.036451    9.992184    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982928    6.056424   12.011545    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.022801    3.994215   12.011803    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987710    3.998831   14.037137    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980707    6.014011   14.036096    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016301    6.004944   15.994502    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969739    4.011086   16.023655    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023289    3.998869   18.017834    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980506    6.019768   18.004065    ( 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 10:59:19  -119.732952  -1.69
iter:   2 11:00:14  -118.999092  -2.41  -2.15
iter:   3 11:01:14  -122.204685  -2.43  -2.23
iter:   4 11:01:57  -118.406998  -2.86  -1.94
iter:   5 11:02:37  -118.411868  -3.21  -2.60
iter:   6 11:03:16  -118.277625c -3.50  -2.51
iter:   7 11:03:54  -118.260249c -3.59  -2.81
iter:   8 11:04:31  -118.257552c -4.19  -3.00
iter:   9 11:05:11  -118.264651c -4.56  -3.09
iter:  10 11:05:50  -118.253726c -4.88  -3.05
iter:  11 11:06:30  -118.250789c -4.74  -3.17
iter:  12 11:07:10  -118.251420c -5.04  -3.36
iter:  13 11:07:49  -118.251325c -5.29  -3.48
iter:  14 11:08:28  -118.251322c -5.53  -3.59
iter:  15 11:09:08  -118.250768c -5.56  -3.70
iter:  16 11:09:48  -118.250957c -5.70  -3.80
iter:  17 11:10:27  -118.250579c -6.10  -3.86
iter:  18 11:11:06  -118.250533c -6.32  -3.85
iter:  19 11:11:46  -118.250473c -6.63  -4.13c
iter:  20 11:12:26  -118.250479c -6.66  -4.23c
iter:  21 11:13:05  -118.250435c -7.02  -4.32c
iter:  22 11:13:44  -118.250486c -7.16  -4.41c
iter:  23 11:14:24  -118.250471c -7.20  -4.45c
iter:  24 11:15:02  -118.250539c -7.36  -4.63c
iter:  25 11:15:40  -118.250465c -7.67c -4.55c

Converged after 25 iterations.

Dipole moment: (-2.200258, -3.807901, 0.056738) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.443274
Potential:      +24.672454
External:        +0.000000
XC:             +62.752163
Entropy (-ST):   -2.326362
Local:           -3.068628
--------------------------
Free energy:   -119.413646
Extrapolated:  -118.250465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33790    1.32994
  0   307     -0.33055    1.29682
  0   308     -0.29966    1.15041
  0   309     -0.27926    1.04949

  1   306     -0.27738    1.04013
  1   307     -0.27064    1.00645
  1   308     -0.25821    0.94436
  1   309     -0.22181    0.76669


Fermi level: -0.26935

No gap

Forces in eV/Ang:
  0 Pd    0.01231    0.00550    0.02049
  1 Pd   -0.02171   -0.02983    0.02731
  2 Pd    0.02847   -0.07981    0.05111
  3 Pd   -0.08303    0.03324    0.05502
  4 Au    0.02693    0.03407   -0.12033
  5 Pd   -0.01992   -0.05456   -0.04712
  6 Pd    0.01104    0.06536   -0.01299
  7 Pd    0.06650   -0.00982    0.05788
  8 Pd   -0.08551    0.05663   -0.08869
  9 Pd    0.00496   -0.04492   -0.04108
 10 Pd    0.06163   -0.00237   -0.05577
 11 Pd   -0.04444    0.00265    0.00666
 12 Pd    0.00408    0.05577    0.05524
 13 Pd    0.09929    0.01168   -0.03810
 14 Pd   -0.00235   -0.02574    0.10472
 15 Pd   -0.01280    0.02172    0.03231
 16 Pd    0.09099   -0.09084    0.10844
 17 Pd   -0.10342    0.04561    0.21542
 18 Au   -0.09449   -0.01060    0.13837
 19 Au   -0.00824    0.09531    0.07246
 20 Au    0.10369   -0.10676   -0.24700
 21 Pd   -0.00693    0.06637   -0.05776
 22 Pd   -0.00422   -0.04625    0.00140
 23 Pd    0.02657    0.09803   -0.01615
 24 Pd    0.05833    0.01145    0.04322
 25 Pd   -0.01838    0.02906    0.10839
 26 Pd    0.00809   -0.00349    0.01446
 27 Pd   -0.00207   -0.07209    0.05984
 28 Pd   -0.05161    0.03371   -0.00209
 29 Au    0.09335    0.06299    0.11664
 30 Pd   -0.05501   -0.06324   -0.06861
 31 Au   -0.00351   -0.01335   -0.10013
 32 Pd    0.00840    0.00899    0.02467
 33 Au    0.07058   -0.20025   -0.04553
 34 Au   -0.19770    0.06220   -0.03622
 35 Pd    0.07261    0.02031   -0.21084
 36 Pd   -0.01794   -0.03335   -0.08727
 37 Pd   -0.07793    0.07046    0.06987
 38 Pd    0.05249   -0.03250    0.01793
 39 Pd    0.06047   -0.02123   -0.04426
 40 Pd   -0.04112    0.05277   -0.08011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989972   -0.000538   10.025342    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982728    1.993130   10.025730    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004445    1.996044   11.988158    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983446    0.016989   11.989605    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.991454    0.003627   13.994300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009199    2.015866   14.002957    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985225    2.006438   16.014753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996443    0.014077   16.025517    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.963906    0.018220   17.991424    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998153    1.984318   18.020690    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.009435    4.011742   10.006522    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964627    6.025692   10.008355    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002330    6.023158   11.987235    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.968374    3.997368   12.003434    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005250    4.009409   14.038006    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993676    5.999242   14.026055    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978395    6.012473   16.015347    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999561    3.997070   15.998246    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.925898    3.992118   18.082927    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.997397    6.065264   18.080043    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.017169    3.986052   19.961314    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998588    0.021667   10.004971    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.990603    1.976456   10.006779    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988643    1.979797   12.010800    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.990373    0.015434   11.984958    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996176    0.018493   14.036510    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.965419    2.007010   14.028229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003879    2.013081   16.008687    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983058    0.003401   16.022566    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.027593    0.022469   18.068762    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.972998    1.994908   17.995316    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.978659    3.988501    9.915415    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.007431    6.040905    9.993271    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987129    6.043475   12.008068    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.010099    3.997490   12.009303    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992960    3.998730   14.020683    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978549    6.010263   14.031820    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.011544    6.009978   15.997631    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972688    4.007868   16.026742    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.033614    3.994619   18.012706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.975993    6.025654   17.992918    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:16:35  -119.320936  -2.51
iter:   2 11:17:12  -133.531165  -1.84  -2.19
iter:   3 11:17:50  -119.315204  -2.38  -1.65
iter:   4 11:18:27  -118.338251  -2.91  -2.30
iter:   5 11:19:05  -118.301695  -3.72  -2.93
iter:   6 11:19:42  -118.295872c -4.31  -3.17
iter:   7 11:20:19  -118.297863c -4.72  -3.30
iter:   8 11:20:56  -118.293279c -4.91  -3.26
iter:   9 11:21:32  -118.293755c -5.28  -3.51
iter:  10 11:22:09  -118.293215c -5.77  -3.56
iter:  11 11:22:46  -118.292884c -5.57  -3.66
iter:  12 11:23:23  -118.292910c -5.87  -3.81
iter:  13 11:23:59  -118.292865c -6.17  -3.90
iter:  14 11:24:36  -118.293212c -5.96  -3.98
iter:  15 11:25:13  -118.292758c -6.69  -3.98
iter:  16 11:25:49  -118.292814c -6.73  -4.15c
iter:  17 11:26:32  -118.292809c -6.70  -4.27c
iter:  18 11:27:24  -118.292751c -6.88  -4.28c
iter:  19 11:28:17  -118.292721c -7.16  -4.41c
iter:  20 11:29:09  -118.292679c -7.35  -4.58c
iter:  21 11:30:02  -118.292754c -7.82c -4.72c

Converged after 21 iterations.

Dipole moment: (-2.157399, -5.976336, 0.053880) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -202.204092
Potential:      +25.248464
External:        +0.000000
XC:             +62.867698
Entropy (-ST):   -2.321865
Local:           -3.043891
--------------------------
Free energy:   -119.453687
Extrapolated:  -118.292754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.33876    1.32294
  0   307     -0.33391    1.30107
  0   308     -0.30118    1.14601
  0   309     -0.28058    1.04403

  1   306     -0.27828    1.03253
  1   307     -0.27210    1.00162
  1   308     -0.26008    0.94159
  1   309     -0.22161    0.75432


Fermi level: -0.27177

No gap

Forces in eV/Ang:
  0 Pd    0.00739    0.00307   -0.04007
  1 Pd   -0.00470   -0.01211   -0.01306
  2 Pd   -0.05701    0.09273    0.04032
  3 Pd    0.09354   -0.06100    0.04242
  4 Au   -0.01159   -0.02691    0.09238
  5 Pd    0.00297    0.01257    0.03039
  6 Pd    0.02547    0.01534   -0.01299
  7 Pd    0.00028   -0.01923    0.03329
  8 Pd   -0.04557    0.03210   -0.05537
  9 Pd   -0.01402   -0.05443   -0.05606
 10 Pd    0.00314   -0.01442    0.01002
 11 Pd    0.00911    0.01132    0.01418
 12 Pd   -0.01893   -0.05985    0.06498
 13 Pd    0.03699    0.02606   -0.01580
 14 Pd   -0.02111   -0.01353   -0.02414
 15 Pd    0.01442    0.01185    0.00863
 16 Pd    0.04758   -0.00416    0.05248
 17 Pd   -0.00470    0.02953    0.14902
 18 Au   -0.06098    0.00100    0.08750
 19 Au   -0.00421    0.07422    0.03146
 20 Au    0.09285   -0.08220   -0.12900
 21 Pd   -0.01812    0.00805    0.01085
 22 Pd    0.00765    0.00707    0.00747
 23 Pd    0.02990    0.03027   -0.02466
 24 Pd   -0.05865   -0.02019    0.05768
 25 Pd   -0.00838   -0.03634   -0.03311
 26 Pd    0.02629    0.00810   -0.01651
 27 Pd   -0.04341    0.01870    0.00499
 28 Pd    0.01617   -0.02279   -0.08626
 29 Au    0.02139    0.00816    0.10063
 30 Pd   -0.01071   -0.01374   -0.00712
 31 Au    0.00412   -0.00421   -0.06854
 32 Pd   -0.00586   -0.00659    0.02066
 33 Au   -0.00687   -0.00423   -0.06362
 34 Au   -0.00100   -0.00566   -0.07757
 35 Pd   -0.01697    0.00445   -0.00546
 36 Pd    0.01981    0.01472   -0.01230
 37 Pd   -0.06256    0.00709    0.05520
 38 Pd    0.00391    0.00646   -0.02110
 39 Pd    0.04450    0.01094   -0.06617
 40 Pd   -0.02628    0.02818   -0.04112

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991730    0.000037   10.024109    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.979716    1.988580   10.028534    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999993    2.004198   11.993461    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991470    0.012287   11.995552    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.991413    0.001831   13.999766    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010880    2.016744   14.004111    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988769    2.011369   16.012222    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999598    0.012933   16.033702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.950859    0.027410   17.976085    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997042    1.972157   18.011165    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.015266    4.009781   10.006477    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.960131    6.028613   10.011699    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001807    6.018171   11.995963    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.974129    3.999598   11.999426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004557    4.006293   14.042667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995128    5.999456   14.030613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987344    6.007637   16.026876    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995449    4.001133   16.025112    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.905245    3.989287   18.108865    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.996985    6.085960   18.095195    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.037339    3.967035   19.924565    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995748    0.028427   10.004747    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.992534    1.971612   10.008775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992427    1.984530   12.007476    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985763    0.015219   11.991884    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.993875    0.017202   14.039891    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967018    2.008187   14.028898    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998487    2.013703   16.010806    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983187    0.002124   16.011495    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.038213    0.029212   18.093695    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967946    1.988998   17.987943    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.976324    3.984356    9.890491    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.010300    6.043683    9.996212    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987482    6.038300   11.997825    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.005500    3.997470   11.997697    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992798    3.998537   14.012564    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979957    6.010087   14.029357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001433    6.012996   16.005554    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974029    4.007006   16.025991    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046857    3.993050   18.000587    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.969784    6.032947   17.980087    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:31:23  -118.612592  -2.54
iter:   2 11:32:16  -122.868915  -2.44  -2.47
iter:   3 11:33:10  -118.482782  -2.85  -1.91
iter:   4 11:34:03  -118.327531  -3.57  -2.64
iter:   5 11:34:57  -118.329384c -4.25  -3.21
iter:   6 11:35:50  -118.322522c -4.70  -3.15
iter:   7 11:36:43  -118.323140c -5.00  -3.41
iter:   8 11:37:36  -118.321474c -5.22  -3.45
iter:   9 11:38:30  -118.322131c -5.63  -3.69
iter:  10 11:39:23  -118.321128c -5.70  -3.67
iter:  11 11:40:16  -118.321040c -5.76  -3.81
iter:  12 11:41:09  -118.321117c -6.20  -3.96
iter:  13 11:42:03  -118.320978c -6.57  -4.10c
iter:  14 11:42:56  -118.321115c -6.38  -4.11c
iter:  15 11:43:49  -118.320968c -6.68  -4.22c
iter:  16 11:44:41  -118.321109c -7.02  -4.31c
iter:  17 11:45:34  -118.321026c -7.08  -4.24c
iter:  18 11:46:27  -118.320929c -7.11  -4.39c
iter:  19 11:47:20  -118.320958c -7.80c -4.57c

Converged after 19 iterations.

Dipole moment: (-2.194295, -6.534926, 0.050077) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -202.582695
Potential:      +25.500495
External:        +0.000000
XC:             +62.956436
Entropy (-ST):   -2.316988
Local:           -3.036701
--------------------------
Free energy:   -119.479453
Extrapolated:  -118.320958

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34339    1.32495
  0   307     -0.33927    1.30641
  0   308     -0.30607    1.14945
  0   309     -0.28443    1.04237

  1   306     -0.28212    1.03084
  1   307     -0.27516    0.99607
  1   308     -0.26337    0.93717
  1   309     -0.22396    0.74577


Fermi level: -0.27595

No gap

Forces in eV/Ang:
  0 Pd    0.00210    0.00096    0.01597
  1 Pd   -0.00580   -0.00465   -0.00530
  2 Pd   -0.00293    0.00404    0.03022
  3 Pd    0.00819   -0.01155    0.03431
  4 Au    0.02842   -0.01680    0.05249
  5 Pd   -0.00151    0.03027    0.03123
  6 Pd    0.00447    0.02739    0.00256
  7 Pd    0.00557   -0.01659   -0.01647
  8 Pd   -0.01999    0.00284    0.00692
  9 Pd   -0.02496   -0.04488   -0.03446
 10 Pd   -0.00928   -0.00302    0.00096
 11 Pd    0.01217    0.00630   -0.00775
 12 Pd   -0.01085   -0.01913    0.02678
 13 Pd    0.01728    0.00340   -0.00153
 14 Pd    0.00917    0.02268   -0.03653
 15 Pd    0.01601   -0.02558    0.00169
 16 Pd    0.00256   -0.01347    0.00771
 17 Pd   -0.00047    0.02632    0.03499
 18 Au   -0.02241    0.01271    0.01509
 19 Au   -0.01692    0.02075    0.02918
 20 Au    0.07244   -0.04481   -0.00795
 21 Pd   -0.00403   -0.01596    0.00433
 22 Pd    0.01238    0.00772   -0.01324
 23 Pd   -0.00296    0.01305   -0.01203
 24 Pd   -0.01391   -0.02110    0.02471
 25 Pd   -0.00235   -0.03402   -0.05416
 26 Pd   -0.00336    0.01951   -0.02165
 27 Pd   -0.01051   -0.00304   -0.03297
 28 Pd   -0.03797   -0.01613   -0.05132
 29 Au   -0.00506   -0.01088    0.02888
 30 Pd    0.01512    0.01312    0.00641
 31 Au    0.00115    0.00195   -0.02412
 32 Pd   -0.00047    0.00068   -0.00110
 33 Au   -0.00016    0.01108   -0.02429
 34 Au    0.01218    0.00525   -0.03088
 35 Pd   -0.03433    0.02211    0.07804
 36 Pd   -0.00888   -0.01792    0.01950
 37 Pd   -0.01000    0.00162    0.00503
 38 Pd    0.00879    0.02677   -0.04793
 39 Pd    0.02762    0.02554   -0.03640
 40 Pd    0.00056    0.01048    0.00114

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992647    0.000364   10.027218    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.977575    1.986090   10.029726    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999737    2.004674   11.998947    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992395    0.010927   12.001837    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.995824   -0.000076   14.005276    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.011180    2.020386   14.007461    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990188    2.017257   16.011771    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002260    0.010756   16.034473    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.943191    0.031268   17.971323    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993685    1.962134   18.003816    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.016994    4.008960   10.005827    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.959108    6.030415   10.011728    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000778    6.015791   12.001723    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978548    4.000267   11.997664    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006178    4.008215   14.041440    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997357    5.995865   14.032843    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990793    6.003099   16.032147    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992915    4.005859   16.038506    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.894283    3.989615   18.120652    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.994596    6.096277   18.105429    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.053828    3.954409   19.909463    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994488    0.029542   10.004428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.994784    1.969887   10.007643    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992920    1.988137   12.005069    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984237    0.013044   11.996709    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.992667    0.013479   14.036041    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.966457    2.011048   14.026944    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996096    2.012396   16.007592    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.977185    0.000399   16.002492    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.042288    0.030976   18.106282    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967661    1.988097   17.985216    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.975263    3.982797    9.877591    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.011788    6.045314    9.996875    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988385    6.036098   11.991748    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.003615    3.998832   11.990660    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989215    4.001437   14.018036    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978587    6.006841   14.030638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997063    6.014864   16.008459    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976082    4.009768   16.020034    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055491    3.995260   17.992127    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.967645    6.037086   17.975257    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:48:40  -118.358753  -2.99
iter:   2 11:49:33  -118.666422  -3.51  -2.96
iter:   3 11:50:27  -118.351086  -3.82  -2.41
iter:   4 11:51:20  -118.334035  -4.69  -3.04
iter:   5 11:52:13  -118.333237c -5.10  -3.37
iter:   6 11:53:07  -118.331375c -5.14  -3.43
iter:   7 11:53:59  -118.331136c -5.51  -3.66
iter:   8 11:54:53  -118.330745c -5.67  -3.78
iter:   9 11:55:46  -118.331139c -5.80  -3.80
iter:  10 11:56:38  -118.330461c -6.20  -3.90
iter:  11 11:57:31  -118.330574c -6.43  -4.05c
iter:  12 11:58:24  -118.330528c -6.62  -4.19c
iter:  13 11:59:17  -118.330579c -6.68  -4.30c
iter:  14 12:00:10  -118.330620c -6.97  -4.47c
iter:  15 12:01:03  -118.330533c -7.16  -4.57c
iter:  16 12:01:56  -118.330617c -7.52c -4.52c

Converged after 16 iterations.

Dipole moment: (-2.252661, -6.248915, 0.046698) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.098375
Potential:      +25.920811
External:        +0.000000
XC:             +63.046921
Entropy (-ST):   -2.313542
Local:           -3.043203
--------------------------
Free energy:   -119.487388
Extrapolated:  -118.330617

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34750    1.32990
  0   307     -0.34081    1.29977
  0   308     -0.30969    1.15247
  0   309     -0.28822    1.04629

  1   306     -0.28505    1.03045
  1   307     -0.27741    0.99226
  1   308     -0.26638    0.93718
  1   309     -0.22674    0.74469


Fermi level: -0.27896

No gap

Forces in eV/Ang:
  0 Pd    0.00096   -0.00355    0.02503
  1 Pd   -0.00196   -0.00093   -0.00150
  2 Pd   -0.00354    0.00828    0.01369
  3 Pd    0.01106   -0.00622    0.00872
  4 Au   -0.00089   -0.01156    0.04439
  5 Pd    0.00432    0.02321    0.02191
  6 Pd   -0.01823    0.00196   -0.00527
  7 Pd    0.00158   -0.01894   -0.00814
  8 Pd   -0.01011   -0.01092    0.00174
  9 Pd   -0.00453   -0.02216   -0.01060
 10 Pd   -0.00546   -0.00120    0.00888
 11 Pd    0.00591    0.00337   -0.00489
 12 Pd    0.00241   -0.00991    0.00235
 13 Pd    0.00030   -0.00146   -0.00629
 14 Pd    0.00967    0.01450   -0.03128
 15 Pd    0.00779   -0.01596   -0.00564
 16 Pd   -0.01019    0.01530   -0.00401
 17 Pd    0.00042    0.01041    0.01102
 18 Au    0.01708    0.01531    0.00208
 19 Au   -0.01149    0.00202    0.02533
 20 Au    0.05041   -0.02763    0.00993
 21 Pd   -0.00172   -0.01234    0.01099
 22 Pd    0.00853    0.00427   -0.00365
 23 Pd   -0.00487    0.00241   -0.00080
 24 Pd   -0.00094   -0.00355    0.01159
 25 Pd   -0.00779   -0.01090   -0.04393
 26 Pd   -0.00146    0.01098   -0.01937
 27 Pd    0.00555   -0.01002   -0.00543
 28 Pd   -0.01363    0.00347   -0.01086
 29 Au   -0.01360   -0.00697    0.00073
 30 Pd   -0.00489    0.00978   -0.00781
 31 Au    0.00054    0.00165   -0.00497
 32 Pd    0.00360    0.00235   -0.01327
 33 Au   -0.00751    0.00584   -0.00280
 34 Au    0.00765   -0.00779    0.00257
 35 Pd   -0.01286    0.00860    0.03738
 36 Pd   -0.00204   -0.00647    0.00527
 37 Pd   -0.00299    0.01432    0.01354
 38 Pd    0.00652    0.00536   -0.01614
 39 Pd    0.01362    0.01153   -0.02200
 40 Pd    0.00006    0.01034    0.01178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.993291   -0.000014   10.032344    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.976191    1.984596   10.030443    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999265    2.005702   12.003335    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993945    0.009753   12.005767    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.997256   -0.002176   14.012815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.011953    2.024665   14.011403    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988038    2.020185   16.010545    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004116    0.007116   16.034494    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.937671    0.031867   17.968300    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992020    1.954511   17.999101    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.017712    4.008412   10.006529    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.958847    6.031718   10.011280    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000968    6.013871   12.004640    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980967    4.000368   11.995572    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.008223    4.010610   14.037667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.999177    5.992424   14.033284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991500    6.002993   16.034721    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991064    4.009418   16.047525    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.891264    3.991703   18.127597    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.992034    6.101996   18.114306    ( 0.0000,  0.0000,  0.0000)
  20 Au     5.068757    3.944181   19.901757    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993628    0.029107   10.005515    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.996890    1.969130   10.006915    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.992687    1.990577   12.003946    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984015    0.012067   12.000563    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.990778    0.011039   14.029486    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.966102    2.013636   14.023657    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995988    2.009847   16.006442    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972819    0.000718   15.997599    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.043039    0.031540   18.112882    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965942    1.988352   17.981949    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.974728    3.982083    9.870122    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.013199    6.046574    9.995348    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988089    6.034355   11.988566    ( 0.0000,  0.0000,  0.0000)
  34 Au     1.002304    3.998516   11.988059    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986810    4.003721   14.023062    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977740    6.004508   14.031014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994116    6.018436   16.012379    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978203    4.011028   16.015988    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.061684    3.997295   17.985082    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.966249    6.040876   17.974007    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:03:16  -118.343380  -3.24
iter:   2 12:04:08  -118.365328  -4.05  -3.21
iter:   3 12:05:01  -118.350218c -4.39  -2.97
iter:   4 12:05:54  -118.337005c -4.84  -3.05
iter:   5 12:06:46  -118.335598c -5.34  -3.45
iter:   6 12:07:38  -118.334963c -5.34  -3.61
iter:   7 12:08:31  -118.334847c -5.77  -3.82
iter:   8 12:09:24  -118.334796c -5.98  -3.94
iter:   9 12:10:16  -118.334572c -6.13  -4.09c
iter:  10 12:11:07  -118.334710c -6.29  -3.82
iter:  11 12:11:58  -118.334528c -6.72  -4.18c
iter:  12 12:12:49  -118.334524c -6.86  -4.32c
iter:  13 12:13:39  -118.334557c -6.96  -4.44c
iter:  14 12:14:30  -118.334578c -7.22  -4.61c
iter:  15 12:15:21  -118.334594c -7.41c -4.73c

Converged after 15 iterations.

Dipole moment: (-2.311907, -5.802660, 0.044992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.230367
Potential:      +26.020163
External:        +0.000000
XC:             +63.073347
Entropy (-ST):   -2.311702
Local:           -3.041886
--------------------------
Free energy:   -119.490445
Extrapolated:  -118.334594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.34934    1.33305
  0   307     -0.34163    1.29834
  0   308     -0.31126    1.15459
  0   309     -0.28977    1.04838

  1   306     -0.28655    1.03229
  1   307     -0.27825    0.99078
  1   308     -0.26763    0.93778
  1   309     -0.22749    0.74288


Fermi level: -0.28009

No gap

Forces in eV/Ang:
  0 Pd    0.00069   -0.00177    0.02584
  1 Pd   -0.00098   -0.00114    0.00320
  2 Pd    0.00832   -0.00865    0.00823
  3 Pd   -0.01084    0.00614    0.00500
  4 Au   -0.00114    0.00206   -0.00378
  5 Pd   -0.00131    0.00468    0.01061
  6 Pd   -0.00812    0.00178   -0.00072
  7 Pd   -0.00334   -0.00534   -0.00673
  8 Pd   -0.00423   -0.00730    0.00016
  9 Pd   -0.00658   -0.00217   -0.00546
 10 Pd   -0.00302   -0.00039    0.00917
 11 Pd    0.00111    0.00019   -0.00388
 12 Pd    0.00247    0.00423   -0.00564
 13 Pd    0.00017   -0.00588   -0.00712
 14 Pd    0.00717    0.00732   -0.00411
 15 Pd    0.00016   -0.00536   -0.00265
 16 Pd   -0.01216    0.00444   -0.00253
 17 Pd   -0.00134    0.00071   -0.00136
 18 Au    0.02974    0.00874   -0.00951
 19 Au   -0.01148   -0.01554    0.01982
 20 Au    0.03020   -0.01472    0.01337
 21 Pd    0.00341   -0.00506    0.01227
 22 Pd    0.00362   -0.00125    0.00526
 23 Pd   -0.00649    0.00073   -0.00117
 24 Pd    0.00633   -0.00103    0.00073
 25 Pd   -0.00141    0.00348   -0.01143
 26 Pd   -0.00653   -0.00041   -0.00597
 27 Pd    0.00194   -0.00591   -0.01158
 28 Pd   -0.01366    0.00415   -0.00124
 29 Au   -0.01085   -0.00403   -0.01155
 30 Pd    0.00294    0.01132   -0.00621
 31 Au    0.00177    0.00016    0.01165
 32 Pd    0.00321    0.00124   -0.00464
 33 Au    0.00315   -0.00566   -0.00077
 34 Au   -0.00171    0.00096    0.00389
 35 Pd   -0.00176    0.00177    0.01644
 36 Pd   -0.00675    0.00090    0.00109
 37 Pd    0.00599    0.00770   -0.00065
 38 Pd    0.00733    0.00833   -0.00290
 39 Pd    0.00158    0.00623   -0.01216
 40 Pd    0.00704    0.00165    0.01170

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.902    22.901   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.164   104.164   1.6% ||
Hamiltonian:                                18.420     0.089   0.0% |
 Atomic:                                     6.868     6.014   0.1% |
  XC Correction:                             0.854     0.854   0.0% |
 Calculate atomic Hamiltonians:              7.921     7.921   0.1% |
 Communicate:                                0.015     0.015   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 3.472     3.472   0.1% |
LCAO initialization:                        85.429     0.402   0.0% |
 LCAO eigensolver:                           6.865     0.002   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.350     0.350   0.0% |
  Potential matrix:                          6.390     6.390   0.1% |
  Sum over cells:                            0.044     0.044   0.0% |
 LCAO to grid:                              76.792    76.792   1.2% |
 Set positions (LCAO WFS):                   1.370     0.258   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.794     0.794   0.0% |
  ST tci:                                    0.244     0.244   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.819     0.819   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                6238.280   281.553   4.3% |-|
 Davidson:                                5195.329  1054.115  16.2% |-----|
  Apply H:                                 519.500   506.792   7.8% |--|
   HMM T:                                   12.708    12.708   0.2% |
  Subspace diag:                           901.511     0.038   0.0% |
   calc_h_matrix:                          650.196   139.557   2.1% ||
    Apply H:                               510.640   497.440   7.6% |--|
     HMM T:                                 13.200    13.200   0.2% |
   diagonalize:                             17.950    17.950   0.3% |
   rotate_psi:                             233.327   233.327   3.6% ||
  calc. matrices:                         1843.372   832.900  12.8% |----|
   Apply H:                               1010.471   985.004  15.1% |-----|
    HMM T:                                  25.467    25.467   0.4% |
  diagonalize:                             490.963   490.963   7.5% |--|
  rotate_psi:                              385.869   385.869   5.9% |-|
 Density:                                  467.318     0.008   0.0% |
  Atomic density matrices:                   1.638     1.638   0.0% |
  Mix:                                     190.261   190.261   2.9% ||
  Multipole moments:                         0.096     0.096   0.0% |
  Pseudo density:                          275.315   275.307   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              272.100     1.667   0.0% |
  Atomic:                                   51.445    34.369   0.5% |
   XC Correction:                           17.076    17.076   0.3% |
  Calculate atomic Hamiltonians:           150.589   150.589   2.3% ||
  Communicate:                               0.032     0.032   0.0% |
  Poisson:                                   1.007     1.007   0.0% |
  XC 3D grid:                               67.360    67.360   1.0% |
 Orthonormalize:                            21.981     0.003   0.0% |
  calc_s_matrix:                             3.263     3.263   0.1% |
  inverse-cholesky:                          0.448     0.448   0.0% |
  projections:                              12.308    12.308   0.2% |
  rotate_psi_s:                              5.959     5.959   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.660    37.660   0.6% |
-------------------------------------------------------------------
Total:                                              6507.716 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:15:40 2023
