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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 11:27:24 2023
Arch:   x86_64
Pid:    334
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -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: 183.19 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

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

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 11:29:53  -153.104270
iter:   2 11:30:49  -144.113649  -1.26  -1.20
iter:   3 11:31:45  -138.625775  -1.65  -1.26
iter:   4 11:32:42  -193.195471  -0.67  -1.29
iter:   5 11:33:38  -130.455784  -0.90  -1.20
iter:   6 11:34:34  -123.196152  -1.71  -1.72
iter:   7 11:35:30  -120.470858  -2.33  -1.80
iter:   8 11:36:26  -119.770185  -1.85  -1.87
iter:   9 11:37:22  -118.255090  -2.66  -1.92
iter:  10 11:38:19  -118.066519  -2.74  -2.01
iter:  11 11:39:15  -118.156066c -2.89  -2.07
iter:  12 11:40:12  -118.017088c -3.13  -2.11
iter:  13 11:41:09  -117.931048c -3.04  -2.16
iter:  14 11:42:06  -117.848814c -3.22  -2.31
iter:  15 11:43:03  -117.768599c -3.30  -2.53
iter:  16 11:44:00  -117.750577c -3.78  -2.72
iter:  17 11:44:58  -117.734880c -4.03  -2.87
iter:  18 11:45:56  -117.735501c -4.09  -3.10
iter:  19 11:46:55  -117.732052c -4.58  -3.20
iter:  20 11:47:52  -117.732353c -5.32  -3.43
iter:  21 11:48:49  -117.731930c -5.48  -3.45
iter:  22 11:49:45  -117.731262c -5.41  -3.49
iter:  23 11:50:41  -117.730991c -5.76  -3.63
iter:  24 11:51:39  -117.730824c -6.04  -3.73
iter:  25 11:52:36  -117.730551c -6.09  -3.82
iter:  26 11:53:33  -117.730851c -6.52  -3.86
iter:  27 11:54:29  -117.730652c -6.40  -3.92
iter:  28 11:55:27  -117.730686c -6.48  -4.03c
iter:  29 11:56:24  -117.730644c -6.86  -4.10c
iter:  30 11:57:21  -117.730637c -6.92  -4.25c
iter:  31 11:58:19  -117.730687c -6.87  -4.38c
iter:  32 11:59:16  -117.730695c -7.44c -4.44c

Converged after 32 iterations.

Dipole moment: (-6.609017, -0.177066, 0.216123) |e|*Ang

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

Kinetic:       -190.038271
Potential:      +16.062165
External:        +0.000000
XC:             +60.457997
Entropy (-ST):   -2.284185
Local:           -3.070493
--------------------------
Free energy:   -118.872788
Extrapolated:  -117.730695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28877    1.41862
  0   307     -0.26634    1.32197
  0   308     -0.22825    1.14241
  0   309     -0.20052    1.00477

  1   306     -0.20376    1.02093
  1   307     -0.18670    0.93575
  1   308     -0.17488    0.87717
  1   309     -0.14805    0.74794


Fermi level: -0.19957

No gap

Forces in eV/Ang:
  0 Au    0.04560   -0.13031   -0.50984
  1 Au    0.12509    0.12334   -0.33861
  2 Pd    0.20954    0.15799    0.01487
  3 Pd    0.14380   -0.15145    0.19646
  4 Pd    0.27285   -0.28017    0.01430
  5 Pd    0.12841    0.01991   -0.12056
  6 Au   -0.05439   -0.02795    0.07279
  7 Pd    0.12669   -0.25690    0.04423
  8 Pd    0.00360   -0.15397   -0.01460
  9 Au    0.16765   -0.09158    0.74869
 10 Pd    0.03016    0.09614    0.06344
 11 Pd    0.09279   -0.09953    0.18988
 12 Pd    0.21756   -0.16051    0.04942
 13 Pd    0.00783    0.15939    0.03270
 14 Pd    0.29429    0.27275    0.00617
 15 Pd   -0.00799   -0.00771   -0.00896
 16 Pd    0.11257    0.02847   -0.10373
 17 Pd    0.12761    0.28973   -0.14991
 18 Pd    0.01562    0.16152    0.25949
 19 Pd   -0.01632   -0.03465    0.07032
 20 Pd    0.00505    0.05780   -1.04735
 21 Pd   -0.03631   -0.09088    0.06320
 22 Pd   -0.07507    0.08740   -0.11039
 23 Pd   -0.20776    0.00281   -0.07036
 24 Au   -0.21510   -0.16638   -0.11662
 25 Pd   -0.26945   -0.13374    0.13022
 26 Au   -0.16478    0.00215    0.18759
 27 Pd    0.05525   -0.03189    0.03666
 28 Pd   -0.11956   -0.09598    0.07663
 29 Pd   -0.00390   -0.02136   -0.13968
 30 Pd   -0.12825    0.01982   -0.07809
 31 Pd   -0.04102    0.08122    0.06511
 32 Pd   -0.06040   -0.07543   -0.06241
 33 Pd   -0.22954    0.00479   -0.03940
 34 Au   -0.00114    0.15859   -0.29109
 35 Pd   -0.31519    0.13513    0.10020
 36 Pd    0.01427    0.00453    0.27186
 37 Pd   -0.11416    0.02576   -0.10457
 38 Pd   -0.12226    0.07995    0.18907
 39 Pd   -0.00801    0.03473    0.12835
 40 Au    0.00663    0.00633    0.29019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.992769   -0.013031    9.949016    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006166    2.017781    9.966139    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009163    2.021247   12.006935    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008037   -0.015145   12.025094    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015494   -0.028017   14.012325    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006498    2.007438   13.998839    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.982771    2.002653   16.023622    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006327   -0.025690   16.020766    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988569   -0.015397   18.020331    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.010422    1.996290   18.096659    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991225    4.020509   10.006344    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002936    6.006390   10.018988    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009965    6.000291   12.010390    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994441    4.026834   12.008717    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017638    4.038170   14.011512    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992858    6.015572   14.010000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999467    6.019190   16.005970    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006418    4.039868   16.001351    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.989772    4.027047   18.047740    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992026    6.012878   18.028822    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994162    4.016675   19.922503    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995474   -0.009088   10.006320    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975255    2.014188    9.988961    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.978329    2.005729   11.998412    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.961252   -0.016638   11.993786    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.972160   -0.013374   14.023917    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.966284    2.005663   14.029654    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004629    2.002258   16.020009    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970806   -0.009598   16.024006    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998715   -0.002136   18.007822    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969937    2.007430   18.013982    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995002    4.019018   10.006511    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.976721    6.008800    9.993759    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976151    6.016822   12.001507    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982648    4.026754   11.976339    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.967586    4.024409   14.020915    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984189    6.016796   14.038081    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987688    6.018919   16.005885    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970536    4.018890   16.035250    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.998304    4.014368   18.034625    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983425    6.016976   18.050810    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:00:42  -122.991658  -1.53
iter:   2 12:01:40  -149.885553  -1.35  -1.87
iter:   3 12:02:37  -120.748669  -1.86  -1.49
iter:   4 12:03:33  -118.388400  -2.34  -2.05
iter:   5 12:04:30  -118.247641  -3.12  -2.42
iter:   6 12:05:28  -118.272715c -3.15  -2.45
iter:   7 12:06:27  -118.024416c -3.70  -2.40
iter:   8 12:07:24  -117.984636c -3.41  -2.73
iter:   9 12:08:22  -117.974157c -4.12  -2.92
iter:  10 12:09:18  -117.970698c -4.35  -3.02
iter:  11 12:10:14  -117.971938c -4.81  -3.13
iter:  12 12:11:11  -117.969941c -4.68  -3.17
iter:  13 12:12:07  -117.980063c -4.89  -3.33
iter:  14 12:13:04  -117.969512c -4.81  -3.07
iter:  15 12:14:01  -117.969256c -5.29  -3.50
iter:  16 12:14:58  -117.968981c -5.36  -3.62
iter:  17 12:15:54  -117.968175c -5.48  -3.72
iter:  18 12:16:51  -117.968029c -5.74  -3.77
iter:  19 12:17:48  -117.968563c -6.38  -3.84
iter:  20 12:18:46  -117.967892c -6.21  -3.73
iter:  21 12:19:42  -117.967870c -6.09  -3.89
iter:  22 12:20:39  -117.967792c -6.27  -4.04c
iter:  23 12:21:35  -117.967849c -6.87  -4.14c
iter:  24 12:22:31  -117.967862c -6.59  -4.21c
iter:  25 12:23:28  -117.967834c -6.75  -4.35c
iter:  26 12:24:25  -117.968024c -6.67  -4.19c
iter:  27 12:25:21  -117.967858c -7.03  -4.31c
iter:  28 12:26:19  -117.967857c -7.43c -4.74c

Converged after 28 iterations.

Dipole moment: (-8.501683, 6.606541, 0.208951) |e|*Ang

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

Kinetic:       -198.630132
Potential:      +23.589702
External:        +0.000000
XC:             +61.294616
Entropy (-ST):   -2.289288
Local:           -3.077400
--------------------------
Free energy:   -119.112501
Extrapolated:  -117.967857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29247    1.40415
  0   307     -0.27037    1.30779
  0   308     -0.23709    1.15056
  0   309     -0.20486    0.99055

  1   306     -0.21342    1.03331
  1   307     -0.19025    0.91767
  1   308     -0.18372    0.88534
  1   309     -0.15340    0.73937


Fermi level: -0.20675

No gap

Forces in eV/Ang:
  0 Au    0.04480   -0.03355   -0.15695
  1 Au    0.01346    0.01285   -0.18119
  2 Pd    0.01107   -0.07425   -0.01600
  3 Pd   -0.05912    0.03415   -0.07828
  4 Pd    0.00890    0.00309   -0.04292
  5 Pd   -0.00274   -0.00004    0.06136
  6 Au    0.18781    0.03489    0.09911
  7 Pd   -0.00524    0.04945    0.15095
  8 Pd    0.03059   -0.07803   -0.03603
  9 Au    0.02090   -0.26390    0.11673
 10 Pd    0.06750    0.04656   -0.01490
 11 Pd    0.03718   -0.03023    0.04354
 12 Pd   -0.00347    0.07574   -0.04424
 13 Pd    0.03940   -0.02450   -0.04173
 14 Pd   -0.01422   -0.00655    0.04229
 15 Pd    0.02964    0.01639   -0.00886
 16 Pd   -0.02870   -0.01530    0.07230
 17 Pd   -0.00108   -0.07407    0.13758
 18 Pd   -0.07259    0.05272   -0.02605
 19 Pd    0.00373    0.09953   -0.02335
 20 Pd    0.01580    0.16647   -0.40562
 21 Pd   -0.07450   -0.04621   -0.00889
 22 Pd   -0.01338    0.00019   -0.01141
 23 Pd   -0.01871    0.03668   -0.00471
 24 Au    0.09225    0.00591    0.02251
 25 Pd   -0.03341   -0.03342    0.03712
 26 Au    0.00715    0.04388   -0.11676
 27 Pd   -0.14934    0.02155    0.09540
 28 Pd   -0.00758   -0.08527    0.02846
 29 Pd   -0.00326   -0.05580   -0.05310
 30 Pd   -0.06374    0.00904   -0.03035
 31 Pd   -0.05099    0.05298   -0.01019
 32 Pd   -0.01623    0.00052   -0.08643
 33 Pd   -0.01411   -0.04022    0.06067
 34 Au   -0.04832   -0.01394    0.13084
 35 Pd    0.00183    0.03639   -0.03980
 36 Pd   -0.02122   -0.03989    0.03676
 37 Pd    0.03720   -0.01545    0.06635
 38 Pd   -0.01582    0.07471    0.10782
 39 Pd    0.09088    0.04858   -0.03739
 40 Au   -0.01351    0.00824    0.16455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     2.999017   -0.019696    9.919894    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010344    2.021850    9.937684    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014803    2.015716   12.005348    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004006   -0.014228   12.019880    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.022184   -0.033439   14.007536    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008827    2.007844   14.003616    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003892    2.006208   16.036864    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008323   -0.025140   16.039558    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992267   -0.027819   18.015762    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.016360    1.963142   18.125950    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999843    4.028010   10.005890    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009256    6.000754   10.028067    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014048    6.005947   12.006171    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999269    4.027224   12.004450    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022032    4.043029   14.016649    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996204    6.017354   14.008765    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998393    6.017965   16.012391    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008926    4.037079   16.014550    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.981497    4.036628   18.050014    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992131    6.023950   18.027509    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996137    4.037586   19.852826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985900   -0.016437   10.006572    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.972120    2.016015    9.985330    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.971822    2.010132   11.996401    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.967735   -0.019375   11.994043    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.962637   -0.020094   14.031003    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.963727    2.010905   14.019700    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988082    2.004152   16.032066    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967439   -0.021679   16.028959    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998247   -0.009186   17.998647    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959738    2.008911   18.008774    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988115    4.026970   10.006649    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973551    6.007304    9.982233    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.969738    6.012158   12.007880    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976902    4.028380   11.985822    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.961292    4.031510   14.018271    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981970    6.012165   14.048051    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989737    6.017622   16.011584    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966137    4.029391   16.051926    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008901    4.020839   18.032848    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981962    6.018082   18.076293    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:27:46  -122.374132  -2.05
iter:   2 12:28:44  -161.106177  -1.26  -1.89
iter:   3 12:29:41  -122.539743  -1.85  -1.42
iter:   4 12:30:39  -118.563589  -2.34  -2.01
iter:   5 12:31:37  -118.130693  -3.01  -2.49
iter:   6 12:32:36  -118.114071  -3.62  -2.76
iter:   7 12:33:34  -118.060230c -3.76  -2.74
iter:   8 12:34:31  -118.042491c -4.56  -2.91
iter:   9 12:35:27  -118.036916c -4.30  -3.07
iter:  10 12:36:24  -118.033048c -4.58  -3.22
iter:  11 12:37:23  -118.033206c -5.19  -3.36
iter:  12 12:38:21  -118.035006c -5.09  -3.39
iter:  13 12:39:21  -118.031435c -5.29  -3.29
iter:  14 12:40:22  -118.031490c -5.47  -3.66
iter:  15 12:41:20  -118.031370c -5.79  -3.72
iter:  16 12:42:18  -118.031328c -6.18  -3.81
iter:  17 12:43:16  -118.031000c -6.05  -3.98
iter:  18 12:44:17  -118.031164c -5.98  -4.05c
iter:  19 12:45:17  -118.030872c -6.80  -4.07c
iter:  20 12:46:19  -118.030913c -7.04  -4.18c
iter:  21 12:47:20  -118.030941c -6.90  -4.34c
iter:  22 12:48:19  -118.030884c -7.12  -4.44c
iter:  23 12:49:16  -118.030945c -7.38  -4.42c
iter:  24 12:50:12  -118.030916c -7.41c -4.56c

Converged after 24 iterations.

Dipole moment: (-9.201805, 9.280694, 0.199124) |e|*Ang

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

Kinetic:       -200.109969
Potential:      +24.702997
External:        +0.000000
XC:             +61.590182
Entropy (-ST):   -2.286967
Local:           -3.070643
--------------------------
Free energy:   -119.174400
Extrapolated:  -118.030916

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30087    1.40939
  0   307     -0.27280    1.28629
  0   308     -0.24376    1.14820
  0   309     -0.21150    0.98800

  1   306     -0.22188    1.03988
  1   307     -0.19397    0.90071
  1   308     -0.18756    0.86906
  1   309     -0.15924    0.73334


Fermi level: -0.21390

No gap

Forces in eV/Ang:
  0 Au    0.01700    0.00345   -0.06885
  1 Au   -0.01661   -0.00954   -0.08631
  2 Pd    0.01458   -0.03415   -0.07443
  3 Pd   -0.03748    0.08316   -0.09157
  4 Pd   -0.03216    0.05394    0.04839
  5 Pd   -0.01832   -0.00524    0.02897
  6 Au   -0.02206    0.00538    0.01191
  7 Pd   -0.03626    0.01084    0.00187
  8 Pd   -0.04206   -0.04036    0.00527
  9 Au   -0.00585   -0.16297    0.04190
 10 Pd    0.00725    0.00743    0.02546
 11 Pd    0.00975    0.00535   -0.02101
 12 Pd   -0.05850    0.02882   -0.03648
 13 Pd   -0.03881   -0.08696   -0.01088
 14 Pd   -0.02415   -0.03956    0.02829
 15 Pd   -0.02252    0.00274    0.04706
 16 Pd   -0.02531   -0.00857    0.02647
 17 Pd   -0.00582   -0.04746    0.12376
 18 Pd   -0.08886   -0.01101   -0.08651
 19 Pd    0.01224    0.13300   -0.08102
 20 Pd    0.02223    0.13559   -0.06591
 21 Pd   -0.02600   -0.01973    0.02307
 22 Pd    0.00662   -0.00293    0.03662
 23 Pd   -0.01373   -0.03210   -0.02923
 24 Au    0.03292   -0.00049   -0.02563
 25 Pd    0.03529    0.03792   -0.00117
 26 Au    0.03031   -0.01132    0.10127
 27 Pd   -0.01057    0.02515   -0.01164
 28 Pd    0.04982    0.05455   -0.03209
 29 Pd    0.05984   -0.06750    0.02754
 30 Pd   -0.00650   -0.02749   -0.04440
 31 Pd    0.00620    0.01969   -0.02018
 32 Pd   -0.00879   -0.00048   -0.01033
 33 Pd    0.07392    0.03900    0.03015
 34 Au    0.03914    0.00925    0.01055
 35 Pd    0.02060   -0.02724    0.04229
 36 Pd    0.00704   -0.00239   -0.02444
 37 Pd    0.01957   -0.02601    0.04582
 38 Pd    0.02402   -0.04299   -0.01046
 39 Pd    0.06943    0.00766   -0.06443
 40 Au   -0.00682    0.03814    0.13555

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.003866   -0.022678    9.896258    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010655    2.023043    9.913365    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.020442    2.010506   11.995065    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998776   -0.004137   12.007507    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.022536   -0.030518   14.012336    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008278    2.007459   14.008175    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008085    2.007963   16.043761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005270   -0.025591   16.046880    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988059   -0.038841   18.014708    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.019067    1.929015   18.148021    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004126    4.032452   10.009605    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013555    5.998640   10.030073    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009539    6.010477   12.000242    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995930    4.017162   12.001752    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022795    4.041746   14.022273    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994359    6.018291   14.014470    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995575    6.016626   16.017344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010087    4.032158   16.034409    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.966923    4.039906   18.041495    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993654    6.045204   18.016903    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999822    4.063447   19.810729    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.978747   -0.022407   10.010222    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971266    2.016990    9.987978    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.966000    2.007486   11.991249    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.972661   -0.021765   11.989804    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.961715   -0.018569   14.034436    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.965485    2.011301   14.031045    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.981218    2.007894   16.035135    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971851   -0.019566   16.027109    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005956   -0.020800   17.997877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954195    2.005968   18.000413    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986141    4.033072   10.004559    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970767    6.006095    9.976241    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.975356    6.015683   12.013823    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.980011    4.031467   11.988248    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.959212    4.031543   14.023726    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982223    6.010231   14.050586    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992131    6.013929   16.018830    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966749    4.028111   16.058035    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.021800    4.024445   18.024737    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980591    6.023569   18.105665    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:51:37  -120.583611  -2.28
iter:   2 12:52:35  -147.927156  -1.48  -2.01
iter:   3 12:53:35  -121.002089  -2.08  -1.51
iter:   4 12:54:35  -118.265990  -2.54  -2.10
iter:   5 12:55:34  -118.091104  -3.28  -2.63
iter:   6 12:56:31  -118.084047c -4.05  -2.95
iter:   7 12:57:31  -118.071317c -4.40  -3.03
iter:   8 12:58:30  -118.066184c -4.53  -3.16
iter:   9 12:59:30  -118.066315c -4.80  -3.27
iter:  10 13:00:31  -118.063561c -5.09  -3.34
iter:  11 13:01:28  -118.063263c -5.57  -3.54
iter:  12 13:02:26  -118.063102c -5.30  -3.63
iter:  13 13:03:23  -118.062735c -5.78  -3.56
iter:  14 13:04:22  -118.062550c -6.23  -3.89
iter:  15 13:05:19  -118.062539c -6.14  -3.76
iter:  16 13:06:17  -118.062352c -6.14  -4.01c
iter:  17 13:07:14  -118.062381c -6.62  -4.24c
iter:  18 13:08:11  -118.062388c -6.79  -4.37c
iter:  19 13:09:08  -118.062266c -7.14  -4.45c
iter:  20 13:10:05  -118.062384c -7.20  -4.36c
iter:  21 13:11:05  -118.062311c -7.40c -4.55c

Converged after 21 iterations.

Dipole moment: (-9.090276, 10.054458, 0.189806) |e|*Ang

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

Kinetic:       -201.560700
Potential:      +25.836088
External:        +0.000000
XC:             +61.863812
Entropy (-ST):   -2.281307
Local:           -3.060857
--------------------------
Free energy:   -119.202964
Extrapolated:  -118.062311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31087    1.41894
  0   307     -0.27741    1.27211
  0   308     -0.25039    1.14306
  0   309     -0.21840    0.98408

  1   306     -0.22922    1.03816
  1   307     -0.19855    0.88532
  1   308     -0.18995    0.84315
  1   309     -0.16486    0.72376


Fermi level: -0.22158

No gap

Forces in eV/Ang:
  0 Au   -0.01232    0.00162   -0.02568
  1 Au   -0.00508    0.00309   -0.05371
  2 Pd   -0.03872   -0.01871   -0.03107
  3 Pd   -0.02842    0.00729   -0.01467
  4 Pd   -0.01976    0.02995    0.00651
  5 Pd   -0.02055   -0.00477    0.01934
  6 Au   -0.00129   -0.01130    0.02276
  7 Pd   -0.00305    0.02266   -0.06392
  8 Pd   -0.06154    0.00141    0.03302
  9 Au   -0.01035   -0.01282    0.02195
 10 Pd   -0.01068   -0.00355   -0.00097
 11 Pd    0.00007    0.00251   -0.01028
 12 Pd    0.00351    0.02508    0.00615
 13 Pd   -0.00561   -0.01106    0.01784
 14 Pd   -0.00414   -0.02865   -0.00038
 15 Pd   -0.01863   -0.00425    0.00017
 16 Pd   -0.04271   -0.01136   -0.00073
 17 Pd   -0.02254   -0.03162    0.07639
 18 Pd   -0.01685   -0.03131   -0.04359
 19 Pd    0.00346    0.07911   -0.06018
 20 Pd    0.01082    0.06347    0.02383
 21 Pd    0.00961   -0.00325    0.00076
 22 Pd    0.00459   -0.00352    0.03589
 23 Pd    0.04089   -0.00436    0.00254
 24 Au    0.02479    0.05162   -0.00208
 25 Pd    0.02489    0.02716   -0.01925
 26 Au    0.01180   -0.00673   -0.02004
 27 Pd   -0.00837   -0.02295    0.00274
 28 Pd    0.01161   -0.00137   -0.00381
 29 Pd    0.06783   -0.02647    0.03183
 30 Pd    0.00586   -0.04686   -0.00117
 31 Pd    0.01917   -0.00215    0.00714
 32 Pd   -0.00214    0.00620   -0.00306
 33 Pd    0.00296    0.00677    0.03290
 34 Au    0.00886   -0.05021    0.01704
 35 Pd    0.00931   -0.02702    0.00870
 36 Pd    0.00956    0.01386   -0.01950
 37 Pd    0.04297    0.01027   -0.00802
 38 Pd    0.02157    0.01161   -0.03965
 39 Pd    0.00808   -0.02642   -0.02781
 40 Au    0.00052    0.01998    0.04816

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.004028   -0.024068    9.883370    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010718    2.024398    9.897095    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017684    2.006732   11.988307    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993781   -0.001017   12.002631    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.021249   -0.026990   14.014057    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005934    2.006815   14.011916    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.010430    2.007090   16.049713    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004610   -0.023341   16.041748    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979122   -0.042752   18.018452    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.019272    1.916078   18.160688    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004507    4.033916   10.010531    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.015366    5.997747   10.030417    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009800    6.014935   11.999406    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994752    4.013669   12.003221    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.023571    4.038731   14.024024    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991659    6.018072   14.015781    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989417    6.014766   16.018682    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007913    4.027306   16.050093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960485    4.037725   18.034470    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994455    6.061743   18.006362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.002338    4.080051   19.795286    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.977424   -0.025127   10.011416    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971221    2.017140    9.992830    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.968939    2.006600   11.989970    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977092   -0.016145   11.988183    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.963333   -0.015459   14.033622    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.966845    2.010913   14.030919    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.977283    2.005821   16.037287    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973901   -0.020421   16.026737    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016844   -0.027793   18.000837    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.952471    1.999169   17.997579    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987563    4.035126   10.005182    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969385    6.006302    9.973295    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.976018    6.017108   12.020055    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.981512    4.026101   11.991056    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.958595    4.028870   14.026299    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983425    6.011255   14.050125    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998291    6.014355   16.019705    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969100    4.030368   16.056066    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026856    4.022412   18.019244    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980226    6.027686   18.122083    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:12:30  -118.523989  -2.79
iter:   2 13:13:29  -126.028927  -2.23  -2.38
iter:   3 13:14:27  -118.377526  -2.70  -1.80
iter:   4 13:15:24  -118.081616  -3.37  -2.54
iter:   5 13:16:24  -118.078533c -4.26  -3.25
iter:   6 13:17:21  -118.076304c -4.72  -3.31
iter:   7 13:18:19  -118.074565c -4.98  -3.41
iter:   8 13:19:18  -118.073849c -5.24  -3.61
iter:   9 13:20:18  -118.075601c -5.74  -3.77
iter:  10 13:21:16  -118.073713c -5.86  -3.61
iter:  11 13:22:14  -118.073633c -5.95  -3.87
iter:  12 13:23:11  -118.073569c -6.28  -4.06c
iter:  13 13:24:12  -118.073501c -6.48  -4.12c
iter:  14 13:25:13  -118.073481c -6.75  -4.26c
iter:  15 13:26:12  -118.073295c -6.74  -4.40c
iter:  16 13:27:10  -118.073523c -6.89  -4.13c
iter:  17 13:28:09  -118.073471c -7.36  -4.41c
iter:  18 13:29:08  -118.073472c -7.76c -4.54c

Converged after 18 iterations.

Dipole moment: (-8.779401, 9.962903, 0.185580) |e|*Ang

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

Kinetic:       -202.679161
Potential:      +26.753959
External:        +0.000000
XC:             +62.043580
Entropy (-ST):   -2.276511
Local:           -3.053595
--------------------------
Free energy:   -119.211728
Extrapolated:  -118.073472

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31632    1.42381
  0   307     -0.28222    1.27457
  0   308     -0.25404    1.14000
  0   309     -0.22288    0.98510

  1   306     -0.23337    1.03757
  1   307     -0.20192    0.88088
  1   308     -0.19150    0.82990
  1   309     -0.16778    0.71750


Fermi level: -0.22586

No gap

Forces in eV/Ang:
  0 Au   -0.01072    0.00062   -0.01180
  1 Au    0.00443    0.00486   -0.00572
  2 Pd    0.01271    0.00343   -0.01516
  3 Pd   -0.00014    0.00986    0.00180
  4 Pd   -0.01194    0.01100    0.00361
  5 Pd   -0.01199    0.00370   -0.00870
  6 Au   -0.01800   -0.02562    0.00614
  7 Pd    0.00214    0.01178   -0.01899
  8 Pd   -0.02543    0.02113    0.02323
  9 Au   -0.00159    0.00937    0.01001
 10 Pd   -0.01128   -0.00267   -0.00476
 11 Pd   -0.00197   -0.00066   -0.00511
 12 Pd   -0.00751   -0.00456    0.00642
 13 Pd   -0.00015   -0.00941    0.00262
 14 Pd    0.00527   -0.01762   -0.00109
 15 Pd   -0.00404   -0.01038    0.01867
 16 Pd   -0.01230    0.00976   -0.00425
 17 Pd   -0.00340    0.00692    0.00722
 18 Pd    0.00552   -0.01191    0.00951
 19 Pd   -0.00199    0.02646   -0.02751
 20 Pd   -0.00116    0.03715    0.02473
 21 Pd    0.01232    0.00468   -0.00090
 22 Pd    0.00218   -0.00097   -0.01239
 23 Pd   -0.02122   -0.00283   -0.00300
 24 Au    0.00292   -0.00567   -0.00668
 25 Pd    0.00862    0.00896   -0.02086
 26 Au    0.01116   -0.00405    0.01658
 27 Pd    0.01674   -0.02347    0.00400
 28 Pd    0.00310   -0.00117   -0.00884
 29 Pd    0.01407    0.01270    0.02089
 30 Pd    0.00761   -0.02241    0.00946
 31 Pd    0.01135   -0.00744    0.01444
 32 Pd    0.00048    0.00070    0.02666
 33 Pd    0.00708   -0.00012    0.00867
 34 Au    0.00690    0.01509    0.00336
 35 Pd   -0.00886   -0.01387    0.02043
 36 Pd    0.00927    0.01076   -0.03533
 37 Pd    0.01018    0.00654   -0.02080
 38 Pd    0.00156   -0.00569   -0.01878
 39 Pd    0.00282   -0.01447   -0.00829
 40 Au    0.00464   -0.02820    0.01280

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.718    16.718   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.523    83.523   1.1% |
Hamiltonian:                                11.595     0.056   0.0% |
 Atomic:                                     2.629     1.540   0.0% |
  XC Correction:                             1.089     1.089   0.0% |
 Calculate atomic Hamiltonians:              5.754     5.754   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.106     3.106   0.0% |
LCAO initialization:                        75.122     0.424   0.0% |
 LCAO eigensolver:                           6.821     0.001   0.0% |
  Calculate projections:                     0.063     0.063   0.0% |
  DenseAtomicCorrection:                     0.048     0.048   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.314     0.314   0.0% |
  Potential matrix:                          6.362     6.362   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              66.128    66.128   0.9% |
 Set positions (LCAO WFS):                   1.750     0.356   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.932     0.932   0.0% |
  ST tci:                                    0.353     0.353   0.0% |
  mktci:                                     0.106     0.106   0.0% |
PWDescriptor:                                0.554     0.554   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                7098.891   569.771   7.8% |--|
 Davidson:                                5782.593  1306.902  17.9% |------|
  Apply H:                                 433.751   425.093   5.8% |-|
   HMM T:                                    8.657     8.657   0.1% |
  Subspace diag:                           956.121     0.031   0.0% |
   calc_h_matrix:                          635.091   193.293   2.6% ||
    Apply H:                               441.798   432.572   5.9% |-|
     HMM T:                                  9.227     9.227   0.1% |
   diagonalize:                             16.419    16.419   0.2% |
   rotate_psi:                             304.579   304.579   4.2% |-|
  calc. matrices:                         2079.512  1221.676  16.7% |------|
   Apply H:                                857.835   840.356  11.5% |----|
    HMM T:                                  17.480    17.480   0.2% |
  diagonalize:                             408.902   408.902   5.6% |-|
  rotate_psi:                              597.405   597.405   8.2% |--|
 Density:                                  442.653     0.006   0.0% |
  Atomic density matrices:                   1.605     1.605   0.0% |
  Mix:                                     157.809   157.809   2.2% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          283.094   283.088   3.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              281.509     1.242   0.0% |
  Atomic:                                   66.949    40.803   0.6% |
   XC Correction:                           26.146    26.146   0.4% |
  Calculate atomic Hamiltonians:           138.955   138.955   1.9% ||
  Communicate:                               0.216     0.216   0.0% |
  Poisson:                                   0.981     0.981   0.0% |
  XC 3D grid:                               73.166    73.166   1.0% |
 Orthonormalize:                            22.365     0.002   0.0% |
  calc_s_matrix:                             3.872     3.872   0.1% |
  inverse-cholesky:                          0.297     0.297   0.0% |
  projections:                              12.036    12.036   0.2% |
  rotate_psi_s:                              6.158     6.158   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.226    34.226   0.5% |
-------------------------------------------------------------------
Total:                                              7320.655 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:29:24 2023
