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

User:   lacmarco@node437.cluster
Date:   Mon Mar 27 11:15:19 2023
Arch:   x86_64
Pid:    8590
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: 182.58 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        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    AuPd      AuAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Au    |  
 | Pd |    PdPd      Au   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 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 Au     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au     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 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 11:18:01  -153.039994
iter:   2 11:19:00  -144.038525  -1.26  -1.20
iter:   3 11:20:00  -137.577816  -1.67  -1.26
iter:   4 11:20:59  -150.933356  -0.59  -1.30
iter:   5 11:21:58  -125.073066  -1.24  -1.42
iter:   6 11:22:59  -120.316809  -2.04  -1.76
iter:   7 11:24:00  -118.631785  -2.02  -1.84
iter:   8 11:25:01  -119.494248  -2.28  -1.96
iter:   9 11:26:00  -118.445138  -2.60  -1.99
iter:  10 11:26:59  -118.346744  -3.13  -2.14
iter:  11 11:27:59  -118.189641c -2.93  -2.18
iter:  12 11:29:00  -117.958752  -3.32  -2.29
iter:  13 11:30:00  -117.927851c -3.25  -2.38
iter:  14 11:31:00  -117.781672c -3.37  -2.47
iter:  15 11:32:01  -117.793609c -3.82  -2.60
iter:  16 11:33:01  -117.733964c -4.01  -2.60
iter:  17 11:34:00  -117.729712c -4.02  -2.80
iter:  18 11:35:01  -117.708293c -4.07  -2.89
iter:  19 11:36:00  -117.708352c -4.53  -3.25
iter:  20 11:37:01  -117.707247c -5.13  -3.32
iter:  21 11:38:00  -117.706703c -5.77  -3.46
iter:  22 11:39:00  -117.706707c -5.51  -3.51
iter:  23 11:40:00  -117.708056c -5.54  -3.56
iter:  24 11:41:01  -117.705782c -5.48  -3.38
iter:  25 11:42:02  -117.705728c -6.25  -3.79
iter:  26 11:43:02  -117.705680c -6.00  -3.88
iter:  27 11:44:02  -117.705786c -6.59  -4.06c
iter:  28 11:45:02  -117.705755c -6.38  -4.16c
iter:  29 11:46:02  -117.706121c -6.72  -4.21c
iter:  30 11:47:02  -117.705795c -6.88  -4.01c
iter:  31 11:48:02  -117.705808c -7.40c -4.42c

Converged after 31 iterations.

Dipole moment: (-3.999809, -0.130566, 0.226167) |e|*Ang

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

Kinetic:       -192.631675
Potential:      +18.247137
External:        +0.000000
XC:             +60.894817
Entropy (-ST):   -2.334240
Local:           -3.048967
--------------------------
Free energy:   -118.872928
Extrapolated:  -117.705808

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30705    1.43828
  0   307     -0.26275    1.24360
  0   308     -0.24852    1.17562
  0   309     -0.21743    1.02201

  1   306     -0.23072    1.08822
  1   307     -0.21478    1.00875
  1   308     -0.20745    0.97212
  1   309     -0.17556    0.81482


Fermi level: -0.21303

No gap

Forces in eV/Ang:
  0 Pd   -0.00058    0.00596    0.13350
  1 Pd   -0.20914   -0.08416    0.05714
  2 Pd    0.26590   -0.00324   -0.05307
  3 Pd   -0.13827    0.03057    0.09577
  4 Pd    0.14005   -0.13668   -0.00784
  5 Pd   -0.11868   -0.10029    0.00816
  6 Pd    0.08746   -0.27789    0.17993
  7 Pd   -0.17233    0.00797    0.01131
  8 Pd    0.03388    0.00637   -0.23803
  9 Pd   -0.08166    0.00143    0.25164
 10 Pd   -0.00420   -0.01665    0.14565
 11 Au   -0.12321    0.12517   -0.30355
 12 Pd   -0.16767    0.01042    0.09938
 13 Pd   -0.28475   -0.02677    0.11717
 14 Pd    0.15022    0.12789   -0.22120
 15 Pd    0.01505    0.10448   -0.15876
 16 Pd   -0.03180    0.27467    0.03970
 17 Au   -0.00990   -0.01422    0.01668
 18 Pd    0.02235    0.00332    0.32757
 19 Pd   -0.08468    0.00190    0.22203
 20 Pd    0.00113   -0.00752   -1.07275
 21 Pd    0.00269   -0.12398    0.01209
 22 Au    0.31006   -0.11691   -0.52983
 23 Au   -0.36759   -0.21753    0.08810
 24 Pd    0.13410   -0.39466   -0.05237
 25 Pd   -0.14356   -0.27430    0.15692
 26 Au    0.17089   -0.16685    0.00897
 27 Pd   -0.10100   -0.12381    0.09244
 28 Pd    0.15790   -0.11545    0.03677
 29 Au   -0.00192    0.00183    0.30197
 30 Pd    0.08511   -0.00667   -0.02315
 31 Au    0.01581    0.17928   -0.52411
 32 Pd    0.07216    0.08882    0.16903
 33 Pd    0.16564    0.15316    0.21218
 34 Pd    0.28973    0.39069    0.02985
 35 Pd   -0.15029    0.26771   -0.10716
 36 Pd   -0.00857    0.12777   -0.10867
 37 Pd    0.03678    0.12253   -0.05466
 38 Au    0.00657    0.16761    0.36405
 39 Pd   -0.02730    0.00704    0.33841
 40 Pd    0.07482    0.00135   -0.04071

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988151    0.000596   10.013350    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.972743    1.997032   10.005714    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014800    2.005124   12.000140    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.979830    0.003057   12.015024    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002214   -0.013668   14.010111    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981789    1.995419   14.011711    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996956    1.977659   16.034335    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.976424    0.000797   16.017474    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991597    0.000637   17.997986    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985490    2.005590   18.046954    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987789    4.009230   10.014565    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.981335    6.028859    9.969645    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971442    6.017385   12.015386    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.965181    4.008217   12.017164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003231    4.023684   13.988775    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995161    6.026790   13.995019    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985029    6.043809   16.020312    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992666    4.009473   16.018010    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990444    4.011227   18.054546    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985189    6.016532   18.043993    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993769    4.010143   19.919961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999373   -0.012398   10.001209    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.013767    1.993757    9.947017    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.962345    1.983695   12.014257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996171   -0.039466   12.000210    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984748   -0.027430   14.026587    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999851    1.988763   14.011792    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989004    1.993066   16.025586    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998551   -0.011545   16.020019    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.998912    0.000183   18.051986    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.991272    2.004780   18.019475    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.000685    4.028823    9.947589    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.989977    6.025224   10.016903    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015668    6.031658   12.026666    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.011735    4.049964   12.008432    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984075    4.037666   14.000179    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.981905    6.029119   14.000028    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002782    6.028595   16.010877    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983419    4.027656   16.052747    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.996374    4.011599   18.055631    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.990244    6.016477   18.017718    ( 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 11:49:32  -125.152448  -1.48
iter:   2 11:50:33  -173.280637  -1.08  -1.79
iter:   3 11:51:34  -124.208235  -1.67  -1.36
iter:   4 11:52:34  -118.832208  -2.14  -1.89
iter:   5 11:53:36  -118.195462  -2.73  -2.32
iter:   6 11:54:36  -118.327888  -3.05  -2.51
iter:   7 11:55:36  -118.037080c -3.32  -2.37
iter:   8 11:56:36  -117.985005  -4.02  -2.64
iter:   9 11:57:37  -117.975647c -3.62  -2.79
iter:  10 11:58:38  -117.956786c -4.07  -2.87
iter:  11 11:59:37  -117.955035c -4.57  -3.06
iter:  12 12:00:36  -117.952688c -4.65  -3.14
iter:  13 12:01:38  -117.955700c -4.76  -3.30
iter:  14 12:02:38  -117.956994c -5.07  -3.31
iter:  15 12:03:38  -117.953500c -5.22  -3.24
iter:  16 12:04:39  -117.952534c -5.55  -3.51
iter:  17 12:05:39  -117.952156c -5.33  -3.65
iter:  18 12:06:41  -117.952153c -5.55  -3.75
iter:  19 12:07:42  -117.952082c -6.16  -3.84
iter:  20 12:08:43  -117.952157c -6.09  -3.91
iter:  21 12:09:45  -117.952047c -6.55  -3.93
iter:  22 12:10:47  -117.951873c -6.44  -3.90
iter:  23 12:11:49  -117.951886c -6.77  -4.14c
iter:  24 12:12:51  -117.951863c -6.95  -4.15c
iter:  25 12:13:53  -117.951901c -6.78  -4.26c
iter:  26 12:14:54  -117.951927c -7.04  -4.42c
iter:  27 12:15:55  -117.951975c -7.14  -4.50c
iter:  28 12:16:56  -117.951920c -7.29  -4.40c
iter:  29 12:17:56  -117.951912c -7.42c -4.44c

Converged after 29 iterations.

Dipole moment: (-3.227020, 4.442559, 0.222246) |e|*Ang

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

Kinetic:       -199.289645
Potential:      +23.911061
External:        +0.000000
XC:             +61.681261
Entropy (-ST):   -2.344953
Local:           -3.082112
--------------------------
Free energy:   -119.124389
Extrapolated:  -117.951912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30925    1.41962
  0   307     -0.27216    1.25596
  0   308     -0.24533    1.12698
  0   309     -0.22200    1.01100

  1   306     -0.23806    1.09103
  1   307     -0.22465    1.02423
  1   308     -0.20902    0.94617
  1   309     -0.18081    0.80749


Fermi level: -0.21980

No gap

Forces in eV/Ang:
  0 Pd    0.02022   -0.03122    0.03848
  1 Pd   -0.05904   -0.01511   -0.01161
  2 Pd   -0.08008   -0.04681   -0.00619
  3 Pd   -0.06966   -0.13185   -0.02169
  4 Pd    0.03524   -0.03849   -0.02529
  5 Pd   -0.04289   -0.01851    0.12344
  6 Pd   -0.00178    0.04717    0.03878
  7 Pd    0.04343   -0.03331    0.11685
  8 Pd    0.03257   -0.01393   -0.01547
  9 Pd   -0.02694   -0.14214    0.06917
 10 Pd    0.01247    0.02525    0.04171
 11 Au   -0.04830    0.04034   -0.08220
 12 Pd    0.10330    0.05504   -0.02439
 13 Pd    0.05939    0.10676   -0.13094
 14 Pd   -0.03239    0.02460    0.13986
 15 Pd   -0.03305    0.01067   -0.02350
 16 Pd    0.04827   -0.03620   -0.00908
 17 Au   -0.05008    0.03510    0.06069
 18 Pd   -0.10737    0.01160    0.07049
 19 Pd   -0.02858    0.14116    0.00901
 20 Pd   -0.00042   -0.00207   -0.50010
 21 Pd    0.01247   -0.04099    0.03373
 22 Au    0.00894   -0.01335   -0.09805
 23 Au    0.17865    0.07312   -0.10548
 24 Pd    0.01029    0.11563   -0.02861
 25 Pd   -0.01500    0.00231    0.10891
 26 Au   -0.02377    0.04843   -0.05065
 27 Pd    0.00883   -0.03222    0.01600
 28 Pd   -0.04800   -0.01017    0.02627
 29 Au   -0.01384   -0.01661    0.16648
 30 Pd    0.03191   -0.02560   -0.00656
 31 Au    0.02809    0.00615   -0.09796
 32 Pd    0.03294    0.03294    0.00204
 33 Pd   -0.09496   -0.02880   -0.08873
 34 Pd   -0.09058   -0.13779   -0.06072
 35 Pd    0.05196   -0.02024   -0.03132
 36 Pd    0.03427   -0.01281    0.12842
 37 Pd   -0.04293    0.04702    0.09034
 38 Au    0.04005   -0.04197   -0.00911
 39 Pd    0.09580    0.01434    0.07275
 40 Pd    0.02685    0.05296    0.06938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990384   -0.002756   10.020121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.962272    1.993778   10.005496    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010898    1.999869   11.998458    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969509   -0.011001   12.014413    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008749   -0.020500   14.007157    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.974806    1.991485   14.025561    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998397    1.977685   16.042010    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978014   -0.002751   16.030651    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995846   -0.000789   17.991808    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980970    1.989845   18.059345    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989094    4.011719   10.021923    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.973667    6.035681    9.954836    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979762    6.023687   12.014541    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.966435    4.019562   12.004830    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002452    4.028811   14.000149    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991776    6.029933   13.989436    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989790    6.044941   16.020048    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.986924    4.013101   16.025057    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978949    4.012576   18.068508    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980430    6.032230   18.049154    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993743    4.009772   19.844365    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000806   -0.019270   10.005178    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.020570    1.990085    9.926207    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.975279    1.987732   12.004205    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.999826   -0.034032   11.996054    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980394   -0.032314   14.041612    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.000416    1.991009   14.006340    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988091    1.987170   16.029093    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996185   -0.014837   16.023623    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.997340   -0.001626   18.076119    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996408    2.001815   18.018313    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.004097    4.032865    9.926897    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994985    6.030543   10.020297    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008235    6.031333   12.020797    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007114    4.041997   12.002254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.987024    4.040437   13.994695    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985546    6.030093   14.012242    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998707    6.036108   16.019876    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.987986    4.026140   16.058560    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.006492    4.013322   18.070045    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.994626    6.022378   18.024654    ( 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 12:19:27  -120.336137  -2.12
iter:   2 12:20:28  -144.113591  -1.51  -2.02
iter:   3 12:21:28  -120.672037  -2.05  -1.55
iter:   4 12:22:28  -118.308112  -2.58  -2.11
iter:   5 12:23:28  -118.052440  -3.22  -2.56
iter:   6 12:24:30  -118.086019c -3.93  -2.85
iter:   7 12:25:31  -118.018155c -4.17  -2.76
iter:   8 12:26:32  -118.015443c -4.58  -3.12
iter:   9 12:27:33  -118.011241c -4.55  -3.14
iter:  10 12:28:34  -118.010426c -4.95  -3.35
iter:  11 12:29:36  -118.010131c -5.46  -3.46
iter:  12 12:30:37  -118.011033c -5.55  -3.50
iter:  13 12:31:38  -118.009851c -5.20  -3.49
iter:  14 12:32:39  -118.010134c -5.85  -3.81
iter:  15 12:33:40  -118.009660c -5.92  -3.75
iter:  16 12:34:40  -118.009465c -6.20  -4.00
iter:  17 12:35:41  -118.009375c -6.33  -4.18c
iter:  18 12:36:41  -118.009346c -6.49  -4.26c
iter:  19 12:37:42  -118.009338c -7.05  -4.20c
iter:  20 12:38:44  -118.009332c -7.30  -4.50c
iter:  21 12:39:45  -118.009357c -7.16  -4.59c
iter:  22 12:40:46  -118.009365c -7.64c -4.71c

Converged after 22 iterations.

Dipole moment: (-2.828318, 6.314586, 0.213538) |e|*Ang

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

Kinetic:       -200.698561
Potential:      +24.990900
External:        +0.000000
XC:             +61.933347
Entropy (-ST):   -2.342105
Local:           -3.063998
--------------------------
Free energy:   -119.180417
Extrapolated:  -118.009365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31280    1.40647
  0   307     -0.28044    1.26324
  0   308     -0.24773    1.10564
  0   309     -0.22659    1.00032

  1   306     -0.24513    1.09277
  1   307     -0.23311    1.03289
  1   308     -0.21397    0.93732
  1   309     -0.18323    0.78683


Fermi level: -0.22652

No gap

Forces in eV/Ang:
  0 Pd   -0.00123   -0.01167   -0.02704
  1 Pd    0.00022   -0.00899    0.02427
  2 Pd   -0.02097    0.02106    0.03062
  3 Pd    0.07570    0.03738   -0.00570
  4 Pd   -0.03154    0.02675    0.03458
  5 Pd    0.03194    0.01767   -0.02033
  6 Pd   -0.02416    0.02726   -0.00482
  7 Pd    0.04389   -0.00902    0.06701
  8 Pd   -0.01656   -0.01463    0.03068
  9 Pd    0.00182   -0.15620   -0.05542
 10 Pd   -0.00756    0.02195    0.02022
 11 Au    0.00116   -0.00185   -0.09503
 12 Pd   -0.01773   -0.04258    0.00152
 13 Pd    0.06408   -0.01063   -0.05485
 14 Pd   -0.01748   -0.00921    0.02005
 15 Pd    0.02163   -0.04460    0.04307
 16 Pd    0.01477   -0.03557    0.01837
 17 Au    0.04373    0.01150    0.10661
 18 Pd   -0.15745    0.01604   -0.05162
 19 Pd   -0.01476    0.14407   -0.06082
 20 Pd   -0.00012    0.00839   -0.09638
 21 Pd   -0.00438   -0.00985    0.02528
 22 Au   -0.00830    0.00095   -0.07187
 23 Au   -0.00891    0.01352   -0.05418
 24 Pd   -0.03865    0.04916    0.03061
 25 Pd    0.00228    0.04720   -0.02742
 26 Au   -0.01025    0.00269    0.02685
 27 Pd    0.00651    0.01824    0.04540
 28 Pd   -0.03221    0.02748    0.02053
 29 Au    0.02882    0.00641    0.11994
 30 Pd   -0.00011   -0.04592    0.00491
 31 Au    0.00809    0.00014   -0.05410
 32 Pd    0.02177    0.00411    0.00987
 33 Pd   -0.01272   -0.01969   -0.05326
 34 Pd   -0.03758   -0.03655   -0.04290
 35 Pd   -0.00259   -0.02131    0.02439
 36 Pd   -0.00744   -0.01595    0.00891
 37 Pd   -0.01970   -0.03834    0.08901
 38 Au   -0.03374   -0.01773   -0.01072
 39 Pd    0.15482    0.00495   -0.09493
 40 Pd    0.01481    0.04478    0.04681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991004   -0.005398   10.019861    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.957288    1.990937   10.008920    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.008535    2.000726   12.001480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.974777   -0.010903   12.014079    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007867   -0.020319   14.010537    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975719    1.991743   14.027840    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996346    1.979425   16.045234    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.983127   -0.005106   16.043989    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995415   -0.003136   17.992074    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979097    1.964176   18.058150    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988548    4.015318   10.028048    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.970338    6.038636    9.935429    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979309    6.020465   12.015081    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.973314    4.021990   11.994184    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000889    4.030240   14.005298    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993480    6.025949   13.992019    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993159    6.042513   16.022583    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.990493    4.015765   16.041394    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954742    4.015141   18.068841    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.976314    6.056338   18.044539    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993727    4.010677   19.798546    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000760   -0.023745   10.009909    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.023875    1.988169    9.906232    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.976294    1.989492   11.994257    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996980   -0.028321   11.998213    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978240   -0.029696   14.044344    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.000391    1.991071   14.007953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987962    1.986663   16.036777    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992214   -0.013185   16.027773    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.000498   -0.001421   18.101996    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.998741    1.994805   18.018391    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.006438    4.035452    9.909294    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000013    6.033508   10.023847    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005055    6.029663   12.013231    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.002509    4.037001   11.994744    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.986755    4.040379   13.995233    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985806    6.029196   14.016970    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.994973    6.034579   16.034166    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.985273    4.024398   16.061553    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029845    4.014610   18.065017    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.998554    6.030234   18.032864    ( 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 12:42:18  -120.223803  -2.31
iter:   2 12:43:20  -146.488150  -1.51  -2.02
iter:   3 12:44:22  -120.926026  -2.09  -1.53
iter:   4 12:45:24  -118.229623  -2.57  -2.10
iter:   5 12:46:25  -118.065776  -3.27  -2.65
iter:   6 12:47:25  -118.084508c -4.21  -2.94
iter:   7 12:48:18  -118.049921c -4.40  -2.91
iter:   8 12:49:12  -118.042795c -4.46  -3.17
iter:   9 12:50:15  -118.041960c -4.85  -3.26
iter:  10 12:51:20  -118.039423c -4.93  -3.31
iter:  11 12:52:26  -118.039171c -5.56  -3.59
iter:  12 12:53:30  -118.039028c -5.48  -3.65
iter:  13 12:54:29  -118.039014c -5.55  -3.79
iter:  14 12:55:31  -118.038768c -6.18  -3.91
iter:  15 12:56:32  -118.038475c -6.14  -3.99
iter:  16 12:57:32  -118.038424c -6.56  -4.22c
iter:  17 12:58:33  -118.038462c -6.93  -4.42c
iter:  18 12:59:36  -118.038448c -7.07  -4.35c
iter:  19 13:00:36  -118.038491c -7.43c -4.63c

Converged after 19 iterations.

Dipole moment: (-2.623051, 6.368308, 0.204460) |e|*Ang

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

Kinetic:       -202.141319
Potential:      +26.129482
External:        +0.000000
XC:             +62.195667
Entropy (-ST):   -2.337018
Local:           -3.053812
--------------------------
Free energy:   -119.207000
Extrapolated:  -118.038491

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31967    1.40228
  0   307     -0.28732    1.25862
  0   308     -0.25499    1.10263
  0   309     -0.23373    0.99668

  1   306     -0.25309    1.09323
  1   307     -0.23885    1.02229
  1   308     -0.22149    0.93557
  1   309     -0.18883    0.77604


Fermi level: -0.23439

No gap

Forces in eV/Ang:
  0 Pd   -0.00841    0.00256   -0.01193
  1 Pd    0.00456   -0.00206   -0.00271
  2 Pd   -0.01369    0.01689    0.01541
  3 Pd    0.02228    0.00650    0.00812
  4 Pd   -0.00073    0.01273    0.03182
  5 Pd    0.03134    0.03536   -0.00718
  6 Pd    0.00391    0.01615   -0.02506
  7 Pd    0.02592    0.01786   -0.04402
  8 Pd   -0.05855   -0.00395    0.04790
  9 Pd   -0.00280   -0.04391   -0.04709
 10 Pd   -0.00720    0.00213   -0.01035
 11 Au    0.00611   -0.00879   -0.04484
 12 Pd    0.00327   -0.00961    0.02000
 13 Pd    0.03332   -0.00861   -0.00918
 14 Pd    0.01639   -0.02254   -0.00507
 15 Pd    0.02116   -0.02049    0.03956
 16 Pd   -0.02701   -0.01435   -0.00036
 17 Au    0.01128   -0.03601    0.08735
 18 Pd   -0.06338    0.00606   -0.05288
 19 Pd   -0.00918    0.03718   -0.01390
 20 Pd    0.00352    0.00815   -0.00150
 21 Pd    0.00393    0.00422   -0.01517
 22 Au   -0.00975   -0.00190   -0.02306
 23 Au    0.00733    0.03106   -0.01406
 24 Pd   -0.01639    0.02203    0.02289
 25 Pd    0.00747    0.01408   -0.02729
 26 Au   -0.03584    0.01275    0.02135
 27 Pd    0.00297   -0.00551    0.02470
 28 Pd   -0.03027   -0.00232    0.01186
 29 Au    0.06400    0.00572    0.07705
 30 Pd   -0.00417   -0.04845    0.02929
 31 Au    0.00502   -0.00581   -0.03069
 32 Pd    0.00643    0.00461   -0.00471
 33 Pd    0.00463   -0.02455   -0.01290
 34 Pd   -0.03355   -0.02530   -0.00547
 35 Pd   -0.00859   -0.02223    0.02797
 36 Pd   -0.03872   -0.00887   -0.01584
 37 Pd    0.02923    0.00899    0.02993
 38 Au   -0.01983    0.01451   -0.06415
 39 Pd    0.07072   -0.00280   -0.05064
 40 Pd    0.00845    0.04060    0.03016

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990265   -0.006290   10.019319    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.954477    1.989131   10.009567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005682    2.002682   12.004305    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.977742   -0.012073   12.015300    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.008816   -0.019695   14.015831    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979378    1.996344   14.029630    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996749    1.981832   16.043938    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.988431   -0.003628   16.043273    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987180   -0.004621   17.997948    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.977259    1.947680   18.053149    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987503    4.017034   10.029692    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.968849    6.039483    9.920143    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980674    6.019113   12.018319    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.979970    4.023138   11.988010    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003088    4.028305   14.007388    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.996657    6.022412   13.997544    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990735    6.040360   16.023289    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992288    4.011632   16.060437    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936438    4.017013   18.063798    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972824    6.071369   18.042368    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994252    4.012096   19.771074    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001575   -0.025723   10.009626    ( 0.0000,  0.0000,  0.0000)
  22 Au     1.025032    1.986521    9.892683    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979041    1.994914   11.987852    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994529   -0.023254   12.001529    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977781   -0.028127   14.043698    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.995385    1.993052   14.010792    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988033    1.984506   16.043450    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.986428   -0.013812   16.031400    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.010827   -0.000781   18.125488    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.999762    1.984985   18.022614    ( 0.0000,  0.0000,  0.0000)
  31 Au     7.008443    4.036305    9.895299    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.003363    6.036075   10.025019    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.003981    6.025717   12.008589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995943    4.031233   11.990840    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985557    4.037962   13.998536    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980588    6.028001   14.017663    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997747    6.036935   16.044113    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982236    4.026178   16.054340    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048787    4.014844   18.058870    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.001800    6.039566   18.040802    ( 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 13:02:09  -118.951042  -2.58
iter:   2 13:03:12  -132.733563  -1.88  -2.21
iter:   3 13:04:15  -119.089118  -2.42  -1.68
iter:   4 13:05:17  -118.083737  -2.96  -2.29
iter:   5 13:06:19  -118.063825  -3.75  -3.00
iter:   6 13:07:21  -118.063632c -4.51  -3.10
iter:   7 13:08:22  -118.057835c -5.13  -3.19
iter:   8 13:09:24  -118.053315c -4.72  -3.31
iter:   9 13:10:27  -118.052582c -5.14  -3.50
iter:  10 13:11:30  -118.052387c -5.76  -3.68
iter:  11 13:12:32  -118.052314c -5.86  -3.73
iter:  12 13:13:35  -118.052272c -5.74  -3.87
iter:  13 13:14:38  -118.052398c -6.00  -3.97
iter:  14 13:15:41  -118.052251c -6.55  -4.00c
iter:  15 13:16:45  -118.052080c -6.56  -4.04c
iter:  16 13:17:48  -118.051991c -6.57  -4.32c
iter:  17 13:18:48  -118.051965c -6.81  -4.39c
iter:  18 13:19:52  -118.051908c -7.04  -4.32c
iter:  19 13:20:54  -118.051914c -7.50c -4.67c

Converged after 19 iterations.

Dipole moment: (-2.472001, 6.218007, 0.199126) |e|*Ang

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

Kinetic:       -203.747538
Potential:      +27.456968
External:        +0.000000
XC:             +62.459263
Entropy (-ST):   -2.331552
Local:           -3.054830
--------------------------
Free energy:   -119.217689
Extrapolated:  -118.051914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32432    1.40082
  0   307     -0.29081    1.25159
  0   308     -0.26151    1.11017
  0   309     -0.23849    0.99549

  1   306     -0.25782    1.09188
  1   307     -0.24210    1.01355
  1   308     -0.22599    0.93309
  1   309     -0.19247    0.76960


Fermi level: -0.23939

No gap

Forces in eV/Ang:
  0 Pd   -0.00482    0.00558    0.01580
  1 Pd    0.00758    0.00040   -0.00052
  2 Pd    0.00193    0.00478    0.00386
  3 Pd    0.00303    0.00362    0.00306
  4 Pd   -0.00836    0.00938    0.00674
  5 Pd    0.02467    0.02330   -0.01665
  6 Pd   -0.01721   -0.01869   -0.01639
  7 Pd   -0.00038    0.00378   -0.03025
  8 Pd   -0.03210    0.00890    0.00977
  9 Pd   -0.00099    0.00215   -0.01262
 10 Pd   -0.00528   -0.00390   -0.00602
 11 Au    0.00692   -0.00920    0.00606
 12 Pd    0.00146   -0.00317    0.01762
 13 Pd   -0.00103    0.00198    0.00838
 14 Pd    0.02602   -0.00620   -0.02030
 15 Pd    0.01505   -0.02187    0.03360
 16 Pd   -0.01539    0.01095   -0.01259
 17 Au    0.00684    0.00263    0.03020
 18 Pd   -0.00349   -0.00481   -0.02861
 19 Pd    0.00425    0.00152   -0.00979
 20 Pd    0.00421   -0.00335    0.01292
 21 Pd    0.00106    0.01019   -0.01204
 22 Au   -0.00504   -0.00234    0.01000
 23 Au   -0.01318    0.00175   -0.00655
 24 Pd    0.00365   -0.00544    0.00866
 25 Pd    0.00498    0.00051   -0.03259
 26 Au   -0.01077   -0.01233    0.01384
 27 Pd    0.01112   -0.02278    0.01552
 28 Pd    0.00052    0.00299   -0.01772
 29 Au    0.01918    0.00006    0.03066
 30 Pd    0.00561   -0.00130    0.00809
 31 Au   -0.00032   -0.00067   -0.01571
 32 Pd   -0.00155   -0.00084    0.00730
 33 Pd    0.00307   -0.01256   -0.00162
 34 Pd    0.00352    0.01081    0.00443
 35 Pd   -0.03375    0.00077    0.02751
 36 Pd   -0.01610    0.00529   -0.03899
 37 Pd    0.00460    0.02090   -0.00031
 38 Au    0.00187    0.00588   -0.02426
 39 Pd    0.01248   -0.00457   -0.00211
 40 Pd    0.00274   -0.00167    0.00822

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.926    15.926   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     92.376    92.376   1.2% |
Hamiltonian:                                11.866     0.072   0.0% |
 Atomic:                                     2.066     1.161   0.0% |
  XC Correction:                             0.905     0.905   0.0% |
 Calculate atomic Hamiltonians:              6.211     6.211   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.057     0.057   0.0% |
 XC 3D grid:                                 3.458     3.458   0.0% |
LCAO initialization:                        89.392     0.472   0.0% |
 LCAO eigensolver:                           7.459     0.002   0.0% |
  Calculate projections:                     0.068     0.068   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.488     0.488   0.0% |
  Potential matrix:                          6.801     6.801   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              79.530    79.530   1.1% |
 Set positions (LCAO WFS):                   1.930     0.461   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.972     0.972   0.0% |
  ST tci:                                    0.378     0.378   0.0% |
  mktci:                                     0.115     0.115   0.0% |
PWDescriptor:                                0.536     0.536   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                                7307.528   193.121   2.6% ||
 Davidson:                                6337.117  1362.590  18.0% |------|
  Apply H:                                 497.299   486.793   6.4% |--|
   HMM T:                                   10.506    10.506   0.1% |
  Subspace diag:                          1051.346     0.036   0.0% |
   calc_h_matrix:                          716.701   207.633   2.7% ||
    Apply H:                               509.068   497.531   6.6% |--|
     HMM T:                                 11.536    11.536   0.2% |
   diagonalize:                             18.086    18.086   0.2% |
   rotate_psi:                             316.523   316.523   4.2% |-|
  calc. matrices:                         2291.450  1290.175  17.1% |------|
   Apply H:                               1001.275   979.794  13.0% |----|
    HMM T:                                  21.481    21.481   0.3% |
  diagonalize:                             506.296   506.296   6.7% |--|
  rotate_psi:                              628.137   628.137   8.3% |--|
 Density:                                  465.215     0.007   0.0% |
  Atomic density matrices:                   1.538     1.538   0.0% |
  Mix:                                     176.736   176.736   2.3% ||
  Multipole moments:                         0.129     0.129   0.0% |
  Pseudo density:                          286.805   286.798   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              287.035     1.412   0.0% |
  Atomic:                                   55.045    34.403   0.5% |
   XC Correction:                           20.642    20.642   0.3% |
  Calculate atomic Hamiltonians:           150.544   150.544   2.0% ||
  Communicate:                               0.209     0.209   0.0% |
  Poisson:                                   1.236     1.236   0.0% |
  XC 3D grid:                               78.588    78.588   1.0% |
 Orthonormalize:                            25.040     0.003   0.0% |
  calc_s_matrix:                             4.430     4.430   0.1% |
  inverse-cholesky:                          0.380     0.380   0.0% |
  projections:                              13.408    13.408   0.2% |
  rotate_psi_s:                              6.818     6.818   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.078    36.078   0.5% |
-------------------------------------------------------------------
Total:                                              7553.739 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:21:13 2023
