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

User:   lacmarco@node026.cluster
Date:   Mon Mar 27 09:32:58 2023
Arch:   x86_64
Pid:    68058
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: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 187.05 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |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     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 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 09:34:47  -149.779392
iter:   2 09:35:28  -140.264018  -1.26  -1.20
iter:   3 09:36:03  -140.949592  -1.52  -1.27
iter:   4 09:36:43  -158.043189  -1.01  -1.27
iter:   5 09:37:16  -140.144557  -0.56  -1.25
iter:   6 09:37:55  -126.280968  -1.63  -1.64
iter:   7 09:38:29  -118.161210  -1.52  -1.77
iter:   8 09:39:23  -118.761802  -2.15  -1.81
iter:   9 09:39:59  -116.228864  -2.09  -1.88
iter:  10 09:40:45  -115.614033  -2.49  -2.06
iter:  11 09:41:34  -115.462938  -2.85  -2.15
iter:  12 09:42:16  -115.359956c -3.15  -2.21
iter:  13 09:42:56  -115.473699c -2.82  -2.29
iter:  14 09:43:32  -115.247825c -3.42  -2.32
iter:  15 09:44:15  -115.314730c -3.83  -2.58
iter:  16 09:44:53  -115.227519c -4.05  -2.52
iter:  17 09:45:40  -115.206783c -3.77  -2.71
iter:  18 09:46:20  -115.203196c -4.07  -2.98
iter:  19 09:47:45  -115.207067c -4.52  -3.16
iter:  20 09:48:45  -115.201962c -5.03  -3.20
iter:  21 09:49:47  -115.200620c -4.98  -3.30
iter:  22 09:50:28  -115.202201c -5.28  -3.52
iter:  23 09:51:11  -115.200371c -5.44  -3.42
iter:  24 09:51:58  -115.200205c -5.91  -3.72
iter:  25 09:52:49  -115.200135c -6.10  -3.89
iter:  26 09:53:43  -115.200197c -6.39  -4.01c
iter:  27 09:54:44  -115.200043c -6.59  -4.03c
iter:  28 09:55:27  -115.200120c -6.79  -4.14c
iter:  29 09:56:16  -115.199995c -6.95  -4.32c
iter:  30 09:57:07  -115.200027c -7.22  -4.34c
iter:  31 09:57:48  -115.200040c -7.59c -4.62c

Converged after 31 iterations.

Dipole moment: (-6.659294, -0.157467, -0.005205) |e|*Ang

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

Kinetic:       -185.020551
Potential:      +15.694269
External:        +0.000000
XC:             +58.152551
Entropy (-ST):   -2.209650
Local:           -2.921483
--------------------------
Free energy:   -116.304864
Extrapolated:  -115.200040

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49530    1.39306
  0   299     -0.47618    1.30932
  0   300     -0.44148    1.14524
  0   301     -0.41758    1.02676

  1   298     -0.41945    1.03613
  1   299     -0.40512    0.96452
  1   300     -0.37032    0.79352
  1   301     -0.35616    0.72682


Fermi level: -0.41222

No gap

Forces in eV/Ang:
  0 Au    0.04572   -0.12957   -0.49853
  1 Au    0.12518    0.12194   -0.34025
  2 Pd    0.21948    0.16420    0.01006
  3 Pd    0.14374   -0.15010    0.18027
  4 Pd    0.27348   -0.26946    0.01421
  5 Pd    0.13011   -0.00620   -0.10572
  6 Au   -0.04266    0.00574    0.10082
  7 Pd    0.12452   -0.28578   -0.06837
  8 Pd    0.01790   -0.12006   -0.01451
  9 Au    0.17682   -0.00129    0.46750
 10 Pd    0.03116    0.08993    0.06821
 11 Pd    0.09037   -0.08521    0.19329
 12 Pd    0.22195   -0.16536    0.04347
 13 Pd    0.00572    0.15422    0.07337
 14 Pd    0.26919    0.27217    0.00718
 15 Pd   -0.00725   -0.00107   -0.00447
 16 Pd    0.13872   -0.00578   -0.07580
 17 Pd    0.12463    0.28444   -0.06756
 18 Pd    0.01959    0.11850   -0.01322
 19 Pd   -0.01743    0.00723   -0.25265
 20 Pd   -0.03494   -0.08667    0.06998
 21 Pd   -0.07410    0.08405   -0.10570
 22 Pd   -0.21501    0.00830   -0.07447
 23 Au   -0.21523   -0.16908   -0.11122
 24 Pd   -0.27084   -0.12784    0.12951
 25 Au   -0.16567   -0.00428    0.18725
 26 Pd    0.03769    0.00364    0.06185
 27 Pd   -0.12182   -0.10038    0.09604
 28 Pd   -0.01364    0.01179   -0.13854
 29 Pd   -0.13269   -0.00439   -0.09004
 30 Pd   -0.04204    0.07483    0.07169
 31 Pd   -0.05772   -0.07322   -0.05612
 32 Pd   -0.23416   -0.00384   -0.04508
 33 Au   -0.00077    0.16365   -0.29886
 34 Pd   -0.28869    0.13315    0.10458
 35 Pd    0.01563    0.00712    0.28940
 36 Pd   -0.13814   -0.00410   -0.08215
 37 Pd   -0.12185    0.10025    0.09675
 38 Pd   -0.01403   -0.01221   -0.14102
 39 Au    0.00840    0.00093    0.28706

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd           |  
 |    |Au        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |        Au         |  
 |   Pd     Pd        Pd  |  
 |    Pd      PdPdPd   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     2.992782   -0.012957    9.950147    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006176    2.017642    9.965975    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010157    2.021867   12.006454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008031   -0.015010   12.023475    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015557   -0.026946   14.012316    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006669    2.004827   14.000323    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.983943    2.006022   16.026425    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006109   -0.028578   16.009506    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989999   -0.012006   18.020340    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.011339    2.005318   18.068541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.991326    4.019888   10.006821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002694    6.007822   10.019329    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010405    5.999806   12.009795    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994229    4.026317   12.012784    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015128    4.038113   14.011613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992932    6.016236   14.010448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002082    6.015765   16.008763    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006120    4.039340   16.009587    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990169    4.022745   18.020468    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991914    6.017066   17.996525    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.995611   -0.008667   10.006998    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.975352    2.013852    9.989430    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.977604    2.006277   11.998001    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.961239   -0.016908   11.994326    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.972020   -0.012784   14.023846    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.966195    2.005020   14.029620    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.002873    2.005812   16.022528    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.970580   -0.010038   16.025946    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997741    0.001179   18.007936    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.969493    2.005008   18.012786    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.994900    4.018379   10.007169    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.976990    6.009021    9.994388    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.975688    6.015958   12.000939    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982685    4.027260   11.975562    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.970236    4.024210   14.021353    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984325    6.017055   14.039836    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.985290    6.015933   16.008128    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970577    4.020920   16.026018    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.997702    4.009674   18.007688    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983602    6.016436   18.050496    ( 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 09:58:58  -118.851800  -1.63
iter:   2 09:59:35  -128.072755  -1.75  -1.98
iter:   3 10:00:13  -116.456701  -2.08  -1.68
iter:   4 10:01:01  -115.808570  -3.00  -2.18
iter:   5 10:01:42  -115.519072  -3.20  -2.34
iter:   6 10:02:29  -115.384623  -3.51  -2.52
iter:   7 10:03:13  -115.354822c -3.68  -2.78
iter:   8 10:03:51  -115.349949c -3.73  -2.90
iter:   9 10:04:32  -115.342851c -4.37  -3.01
iter:  10 10:05:24  -115.340867c -4.74  -3.13
iter:  11 10:06:01  -115.339412c -4.79  -3.23
iter:  12 10:06:48  -115.342555c -4.88  -3.35
iter:  13 10:07:41  -115.339926c -5.28  -3.33
iter:  14 10:08:32  -115.339511c -5.63  -3.53
iter:  15 10:09:07  -115.339988c -5.35  -3.62
iter:  16 10:09:58  -115.338795c -5.57  -3.66
iter:  17 10:10:34  -115.338835c -6.04  -3.88
iter:  18 10:11:29  -115.338673c -6.30  -3.92
iter:  19 10:12:23  -115.338872c -6.58  -4.01c
iter:  20 10:13:06  -115.338685c -6.24  -3.97
iter:  21 10:13:52  -115.338493c -6.56  -4.19c
iter:  22 10:14:37  -115.338559c -7.19  -4.24c
iter:  23 10:15:23  -115.338576c -7.13  -4.39c
iter:  24 10:16:11  -115.338649c -6.94  -4.50c
iter:  25 10:16:48  -115.338601c -7.46c -4.64c

Converged after 25 iterations.

Dipole moment: (-8.595463, 6.385801, -0.003461) |e|*Ang

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

Kinetic:       -192.787285
Potential:      +22.569518
External:        +0.000000
XC:             +58.940068
Entropy (-ST):   -2.215729
Local:           -2.953038
--------------------------
Free energy:   -116.446466
Extrapolated:  -115.338601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49506    1.36544
  0   299     -0.48323    1.31313
  0   300     -0.44799    1.14675
  0   301     -0.42050    1.01038

  1   298     -0.42359    1.02580
  1   299     -0.40548    0.93536
  1   300     -0.37841    0.80254
  1   301     -0.36687    0.74779


Fermi level: -0.41843

No gap

Forces in eV/Ang:
  0 Au    0.04173   -0.03033   -0.15681
  1 Au    0.01475    0.01821   -0.19095
  2 Pd    0.01381   -0.07141   -0.01448
  3 Pd   -0.06095    0.03770   -0.08656
  4 Pd   -0.00572    0.00874   -0.04651
  5 Pd   -0.00485    0.00563    0.06883
  6 Au    0.15238    0.00378    0.03746
  7 Pd   -0.00793    0.07950    0.05708
  8 Pd    0.04910   -0.04958   -0.03685
  9 Au    0.03185   -0.00081    0.17600
 10 Pd    0.07163    0.04191   -0.01830
 11 Pd    0.03850   -0.02980    0.03491
 12 Pd   -0.00410    0.07475   -0.04159
 13 Pd    0.03889   -0.03108   -0.01543
 14 Pd   -0.01186   -0.01209    0.03671
 15 Pd    0.02754   -0.00639   -0.01925
 16 Pd   -0.05561   -0.00418    0.04425
 17 Pd   -0.00789   -0.08150    0.05744
 18 Pd    0.05080    0.04983   -0.03232
 19 Pd    0.00069    0.00404   -0.07276
 20 Pd   -0.07103   -0.04342   -0.01387
 21 Pd   -0.01277   -0.00139   -0.01515
 22 Pd   -0.02104    0.04122   -0.00434
 23 Au    0.09375    0.00433    0.03039
 24 Pd   -0.01832   -0.03182    0.03302
 25 Au    0.01124    0.02551   -0.11939
 26 Pd   -0.12274    0.00437    0.04302
 27 Pd   -0.00515   -0.08663    0.03329
 28 Pd   -0.02274   -0.02784   -0.05283
 29 Pd   -0.06717   -0.00249   -0.03757
 30 Pd   -0.05618    0.04972   -0.01321
 31 Pd   -0.01653    0.00091   -0.09270
 32 Pd   -0.01315   -0.04498    0.05933
 33 Au   -0.04676   -0.01410    0.12765
 34 Pd   -0.00174    0.03246   -0.04603
 35 Pd   -0.01856   -0.02179    0.04405
 36 Pd    0.06496   -0.00428    0.03864
 37 Pd   -0.00762    0.08569    0.02530
 38 Pd   -0.02366    0.02758   -0.05363
 39 Au   -0.01164   -0.00027    0.16596

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      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     2.998010   -0.018295    9.925287    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.009763    2.021551    9.939962    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015149    2.016792   12.005054    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003756   -0.013342   12.017022    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019306   -0.030305   14.007530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008222    2.005336   14.006055    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.999686    2.006521   16.032072    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007242   -0.024571   16.014567    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995577   -0.019267   18.016136    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017594    2.005211   18.094974    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.999544    4.025841   10.005937    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008286    6.003251   10.026177    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.013506    6.005224   12.006006    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998512    4.025430   12.012292    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018146    4.041154   14.015685    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995785    6.015530   14.008301    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998302    6.015222   16.012322    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007259    4.035095   16.014700    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.995957    4.030008   18.016774    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991709    6.017618   17.984650    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.987397   -0.014731   10.006620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.972793    2.015044    9.986109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.971904    2.010852   11.996344    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.967908   -0.019140   11.995826    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.965723   -0.018254   14.029473    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.964763    2.007701   14.019741    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990245    2.006341   16.028153    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968079   -0.020978   16.031068    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.995071   -0.001634   18.000031    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.960134    2.004670   18.007300    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.988174    4.024932   10.006889    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974286    6.007951    9.983500    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.970533    6.011049   12.006615    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.977633    4.028353   11.984551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.965440    4.029835   14.018060    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982574    6.014820   14.049203    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.990087    6.015406   16.010981    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.967811    4.031757   16.030289    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.994928    4.012452   17.999657    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982481    6.016422   18.072967    ( 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 10:17:50  -117.091705  -2.45
iter:   2 10:18:25  -135.566647  -1.66  -2.08
iter:   3 10:19:08  -117.048584  -2.24  -1.59
iter:   4 10:19:54  -115.459618  -2.72  -2.18
iter:   5 10:20:43  -115.390118  -3.54  -2.79
iter:   6 10:21:33  -115.376785c -3.99  -3.01
iter:   7 10:22:10  -115.371686c -4.60  -3.15
iter:   8 10:22:54  -115.373170c -4.55  -3.29
iter:   9 10:23:30  -115.367862c -5.10  -3.27
iter:  10 10:24:12  -115.368103c -5.61  -3.54
iter:  11 10:24:47  -115.367539c -5.70  -3.58
iter:  12 10:25:30  -115.367702c -5.54  -3.72
iter:  13 10:26:10  -115.367768c -5.98  -3.87
iter:  14 10:26:48  -115.367640c -6.38  -3.97
iter:  15 10:27:28  -115.367799c -6.18  -4.00
iter:  16 10:28:06  -115.367483c -6.66  -4.12c
iter:  17 10:28:49  -115.367518c -6.75  -4.24c
iter:  18 10:29:25  -115.367468c -7.01  -4.34c
iter:  19 10:30:08  -115.367427c -7.28  -4.42c
iter:  20 10:30:44  -115.367419c -7.13  -4.52c
iter:  21 10:31:26  -115.367379c -7.64c -4.63c

Converged after 21 iterations.

Dipole moment: (-9.234855, 8.103871, -0.004798) |e|*Ang

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

Kinetic:       -195.176801
Potential:      +24.530665
External:        +0.000000
XC:             +59.331515
Entropy (-ST):   -2.214680
Local:           -2.945417
--------------------------
Free energy:   -116.474719
Extrapolated:  -115.367379

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49495    1.35181
  0   299     -0.48662    1.31479
  0   300     -0.45042    1.14388
  0   301     -0.42252    1.00538

  1   298     -0.42624    1.02397
  1   299     -0.40625    0.92419
  1   300     -0.38448    0.81724
  1   301     -0.37005    0.74851


Fermi level: -0.42145

No gap

Forces in eV/Ang:
  0 Au    0.01395   -0.00261   -0.08285
  1 Au   -0.00920    0.00130   -0.10352
  2 Pd    0.01786   -0.02950   -0.07029
  3 Pd   -0.02869    0.06845   -0.07904
  4 Pd   -0.02549    0.03155    0.02602
  5 Pd   -0.00831   -0.00231    0.01584
  6 Au   -0.01948   -0.01145    0.01415
  7 Pd   -0.02815    0.03961    0.02151
  8 Pd    0.02273   -0.01181   -0.01823
  9 Au   -0.00340   -0.00115    0.13152
 10 Pd    0.01761    0.01416    0.02942
 11 Pd    0.01453   -0.00699   -0.00555
 12 Pd   -0.04647    0.02410   -0.03549
 13 Pd   -0.03339   -0.07262   -0.01207
 14 Pd   -0.01897   -0.02788    0.01377
 15 Pd   -0.01839    0.00412    0.03202
 16 Pd   -0.02441    0.00882    0.01261
 17 Pd   -0.00751   -0.03914    0.02246
 18 Pd    0.02313    0.01236   -0.01113
 19 Pd    0.01189    0.00149   -0.02542
 20 Pd   -0.02158   -0.02331    0.02906
 21 Pd    0.00178   -0.00393    0.03468
 22 Pd   -0.01572   -0.03040   -0.02700
 23 Au    0.02464   -0.00798   -0.03263
 24 Pd    0.03018    0.02244   -0.01423
 25 Au    0.01833   -0.01601    0.06296
 26 Pd   -0.00346    0.00782   -0.02659
 27 Pd    0.03790    0.04220   -0.01173
 28 Pd   -0.01193   -0.03070   -0.00394
 29 Pd   -0.01335   -0.00023   -0.06954
 30 Pd   -0.00458    0.02471   -0.01218
 31 Pd   -0.01109   -0.00049   -0.01161
 32 Pd    0.05988    0.03613    0.02834
 33 Au    0.03303    0.01294    0.01070
 34 Pd    0.01513   -0.02084    0.02649
 35 Pd    0.00536    0.00959   -0.03129
 36 Pd    0.01800   -0.00970    0.03203
 37 Pd    0.02214   -0.04107    0.00426
 38 Pd   -0.01206    0.03100   -0.00471
 39 Au   -0.00732   -0.00143    0.12465

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      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     3.002606   -0.021872    9.899563    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010888    2.024242    9.911784    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.021167    2.011344   11.994853    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998674   -0.004071   12.004255    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019130   -0.029096   14.008947    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008553    2.005220   14.010275    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.004085    2.005221   16.037206    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004633   -0.018934   16.019465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001376   -0.024941   18.011609    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.021046    2.004995   18.127905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005946    4.031055   10.009939    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013386    5.999684   10.029704    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009864    6.010085   11.999645    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995967    4.015973   12.010834    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018498    4.040314   14.019498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994552    6.015760   14.011658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994005    6.016143   16.015263    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007475    4.029406   16.019756    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.001918    4.035747   18.013462    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993140    6.018118   17.974213    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.980433   -0.021229   10.010820    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971423    2.015542    9.988704    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.965875    2.008868   11.991456    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.973139   -0.022238   11.991424    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.965373   -0.018458   14.030881    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.965654    2.006732   14.024837    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.984127    2.007676   16.027482    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.971402   -0.020861   16.032392    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.992123   -0.007068   17.995028    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.953205    2.004456   17.994730    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.984184    4.031782   10.005505    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971184    6.006967    9.976537    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.974984    6.013687   12.012865    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.979800    4.031568   11.988471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.963627    4.030360   14.020753    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982583    6.015133   14.050932    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.993982    6.013812   16.016213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.968856    4.031747   16.033409    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.991912    4.017909   17.994477    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.981009    6.016225   18.102085    ( 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 10:32:38  -115.716856  -2.69
iter:   2 10:33:14  -118.552634  -2.49  -2.43
iter:   3 10:33:56  -115.580688  -2.85  -2.00
iter:   4 10:34:31  -115.395528  -3.66  -2.61
iter:   5 10:35:20  -115.392425c -4.25  -3.16
iter:   6 10:35:56  -115.385599c -4.60  -3.16
iter:   7 10:36:40  -115.385068c -5.03  -3.44
iter:   8 10:37:13  -115.384086c -5.35  -3.48
iter:   9 10:38:02  -115.383768c -5.50  -3.62
iter:  10 10:41:19  -115.385473c -5.78  -3.73
iter:  11 10:42:37  -115.383966c -5.75  -3.62
iter:  12 10:43:47  -115.384020c -6.26  -3.99
iter:  13 10:45:01  -115.383919c -6.71  -4.10c
iter:  14 10:45:54  -115.383854c -6.37  -4.10c
iter:  15 10:46:26  -115.383841c -6.56  -4.30c
iter:  16 10:47:11  -115.383660c -7.13  -4.34c
iter:  17 10:47:42  -115.383747c -7.21  -4.32c
iter:  18 10:48:22  -115.383716c -7.20  -4.52c
iter:  19 10:48:59  -115.383724c -7.87c -4.74c

Converged after 19 iterations.

Dipole moment: (-9.410980, 8.454863, -0.006166) |e|*Ang

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

Kinetic:       -197.483414
Potential:      +26.423475
External:        +0.000000
XC:             +59.723391
Entropy (-ST):   -2.212690
Local:           -2.940832
--------------------------
Free energy:   -116.490069
Extrapolated:  -115.383724

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49773    1.34402
  0   299     -0.49056    1.31202
  0   300     -0.45463    1.14218
  0   301     -0.42593    0.99965

  1   298     -0.43068    1.02338
  1   299     -0.40815    0.91098
  1   300     -0.39118    0.82765
  1   301     -0.37348    0.74327


Fermi level: -0.42600

No gap

Forces in eV/Ang:
  0 Au   -0.00984   -0.00026   -0.03561
  1 Au   -0.00228    0.00307   -0.05645
  2 Pd   -0.02408   -0.01192   -0.04135
  3 Pd   -0.02094    0.00918   -0.01309
  4 Pd   -0.00619    0.02128    0.00651
  5 Pd   -0.01855   -0.01337   -0.01092
  6 Au   -0.00796    0.00580    0.03106
  7 Pd    0.00003    0.02481   -0.00482
  8 Pd   -0.00065    0.00588    0.02308
  9 Au   -0.01022   -0.00039    0.04209
 10 Pd   -0.01276    0.00001    0.00667
 11 Pd    0.00144   -0.00023   -0.01073
 12 Pd    0.00399    0.01350   -0.00076
 13 Pd   -0.01158   -0.01231    0.00848
 14 Pd   -0.01329   -0.02286   -0.01333
 15 Pd   -0.02137    0.01608   -0.00326
 16 Pd   -0.02767   -0.00264    0.00265
 17 Pd   -0.01616   -0.02563    0.00406
 18 Pd    0.00338   -0.00780    0.01650
 19 Pd    0.00690   -0.00036    0.02200
 20 Pd    0.00968   -0.00507    0.00320
 21 Pd    0.00186    0.00224    0.03273
 22 Pd    0.02585   -0.01112   -0.01174
 23 Au    0.01415    0.03878   -0.02753
 24 Pd    0.01363    0.02131   -0.02308
 25 Au    0.01305   -0.01229   -0.00441
 26 Pd   -0.00899   -0.00807    0.00482
 27 Pd    0.00945   -0.00216    0.01266
 28 Pd    0.00013   -0.00763    0.01919
 29 Pd    0.00226   -0.00147   -0.02017
 30 Pd    0.02260    0.00107    0.00902
 31 Pd   -0.00433   -0.00182   -0.00061
 32 Pd    0.00493    0.01156    0.02339
 33 Au    0.01634   -0.03424   -0.01168
 34 Pd    0.01867   -0.02335    0.00516
 35 Pd    0.01107    0.01170   -0.02324
 36 Pd    0.02404    0.01091   -0.00502
 37 Pd    0.02208   -0.00276    0.01404
 38 Pd   -0.00288    0.00700    0.03197
 39 Au    0.00514    0.00237    0.03233

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      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     3.002960   -0.023478    9.885619    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.011412    2.025861    9.894665    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.020228    2.008276   11.986913    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994543   -0.000806   11.999238    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.019099   -0.026784   14.009677    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006546    2.003465   14.010201    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.005552    2.005749   16.043229    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004357   -0.014425   16.020347    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003212   -0.026394   18.013178    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.021408    2.004881   18.144469    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.006605    4.033002   10.011765    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.015460    5.998234   10.030101    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010234    6.013260   11.997774    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994290    4.012336   12.011693    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017567    4.037851   14.019031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991716    6.017867   14.011774    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989205    6.015941   16.016522    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005707    4.024750   16.021858    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.004349    4.036959   18.014491    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994333    6.018254   17.973116    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.979230   -0.024145   10.012286    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970975    2.016212    9.993122    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.966984    2.007413   11.988491    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.976527   -0.018321   11.986737    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.966016   -0.016446   14.028930    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.967168    2.005145   14.024741    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.980326    2.006973   16.028633    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.972963   -0.022385   16.035044    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.991173   -0.009589   17.995394    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.950753    2.004171   17.988474    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.985513    4.034279   10.006471    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969532    6.006272    9.973670    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.975755    6.015324   12.017892    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.981951    4.028155   11.988236    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.964723    4.028175   14.021897    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983900    6.016542   14.049673    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998312    6.014829   16.016903    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.971539    4.032634   16.036573    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.990536    4.020349   17.996478    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.981251    6.016493   18.115784    ( 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 10:50:17  -115.476004  -3.23
iter:   2 10:50:55  -116.079606  -3.15  -2.70
iter:   3 10:51:56  -115.493761  -3.38  -2.31
iter:   4 10:52:48  -115.391419  -4.26  -2.69
iter:   5 10:53:35  -115.389614c -4.97  -3.45
iter:   6 10:54:16  -115.388559c -5.27  -3.49
iter:   7 10:54:47  -115.388002c -5.44  -3.74
iter:   8 10:55:31  -115.388059c -6.09  -3.84
iter:   9 10:56:18  -115.388576c -6.15  -3.95
iter:  10 10:57:10  -115.388078c -6.39  -3.95
iter:  11 10:58:08  -115.388201c -6.47  -3.94
iter:  12 10:59:06  -115.388157c -6.83  -4.28c
iter:  13 10:59:56  -115.388145c -7.23  -4.41c
iter:  14 11:00:41  -115.388039c -6.83  -4.50c
iter:  15 11:01:22  -115.388007c -7.46c -4.65c

Converged after 15 iterations.

Dipole moment: (-9.299368, 8.173688, -0.006029) |e|*Ang

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

Kinetic:       -199.018114
Potential:      +27.687100
External:        +0.000000
XC:             +59.987065
Entropy (-ST):   -2.211320
Local:           -2.938399
--------------------------
Free energy:   -116.493667
Extrapolated:  -115.388007

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50028    1.34303
  0   299     -0.49357    1.31310
  0   300     -0.45726    1.14147
  0   301     -0.42903    1.00129

  1   298     -0.43410    1.02663
  1   299     -0.40990    0.90590
  1   300     -0.39432    0.82940
  1   301     -0.37522    0.73846


Fermi level: -0.42878

No gap

Forces in eV/Ang:
  0 Au   -0.00799   -0.00129   -0.01571
  1 Au    0.00471    0.00314   -0.01026
  2 Pd    0.00745   -0.00307   -0.02719
  3 Pd   -0.00502    0.00563   -0.01077
  4 Pd   -0.00729    0.01487    0.00650
  5 Pd   -0.01448   -0.00456   -0.02122
  6 Au   -0.00723   -0.00140    0.00947
  7 Pd    0.00069   -0.00582   -0.00084
  8 Pd   -0.00292    0.00716    0.02956
  9 Au   -0.00548   -0.00254    0.00530
 10 Pd   -0.01030   -0.00217   -0.01199
 11 Pd   -0.00140    0.00008   -0.00932
 12 Pd   -0.00206    0.00313   -0.00014
 13 Pd    0.00299   -0.00480   -0.00148
 14 Pd   -0.00561   -0.01324   -0.01148
 15 Pd   -0.00551    0.00075    0.00813
 16 Pd    0.00570   -0.00026    0.00195
 17 Pd   -0.00012    0.00901   -0.00705
 18 Pd   -0.00310   -0.00600    0.03125
 19 Pd    0.00160    0.00118    0.01329
 20 Pd    0.00852    0.00256   -0.00989
 21 Pd    0.00132    0.00248   -0.01617
 22 Pd   -0.01331   -0.00208   -0.01069
 23 Au    0.00773   -0.00044   -0.01370
 24 Pd    0.00583    0.01173   -0.01569
 25 Au    0.01021   -0.00603    0.01646
 26 Pd    0.00357   -0.00183    0.00665
 27 Pd    0.00089    0.00078    0.00485
 28 Pd    0.00077    0.00208    0.02414
 29 Pd    0.00187   -0.00140    0.01106
 30 Pd    0.01341   -0.00619    0.00825
 31 Pd    0.00011   -0.00139    0.00968
 32 Pd    0.00236   -0.00062    0.00697
 33 Au    0.00369    0.00522   -0.00162
 34 Pd    0.00630   -0.01119    0.00367
 35 Pd    0.00857    0.00632   -0.02882
 36 Pd   -0.00403    0.00005   -0.01509
 37 Pd    0.00056    0.00072    0.00278
 38 Pd    0.00114   -0.00108    0.02459
 39 Au    0.00580   -0.00025    0.00044

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.708    14.708   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     72.452    72.452   1.4% ||
Hamiltonian:                                 8.509     0.053   0.0% |
 Atomic:                                     1.921     1.158   0.0% |
  XC Correction:                             0.763     0.763   0.0% |
 Calculate atomic Hamiltonians:              3.938     3.938   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 2.559     2.559   0.0% |
LCAO initialization:                        66.268     0.325   0.0% |
 LCAO eigensolver:                           5.589     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.235     0.235   0.0% |
  Potential matrix:                          5.276     5.276   0.1% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              59.236    59.236   1.1% |
 Set positions (LCAO WFS):                   1.117     0.212   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.635     0.635   0.0% |
  ST tci:                                    0.208     0.208   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.617     0.617   0.0% |
Redistribute:                                0.021     0.021   0.0% |
SCF-cycle:                                5133.337   423.338   8.0% |--|
 Davidson:                                4036.793   813.949  15.3% |-----|
  Apply H:                                 359.589   351.704   6.6% |--|
   HMM T:                                    7.885     7.885   0.1% |
  Subspace diag:                           707.122     0.030   0.0% |
   calc_h_matrix:                          497.230   127.217   2.4% ||
    Apply H:                               370.013   361.545   6.8% |--|
     HMM T:                                  8.467     8.467   0.2% |
   diagonalize:                             28.303    28.303   0.5% |
   rotate_psi:                             181.558   181.558   3.4% ||
  calc. matrices:                         1506.981   776.505  14.6% |-----|
   Apply H:                                730.476   714.592  13.4% |----|
    HMM T:                                  15.884    15.884   0.3% |
  diagonalize:                             319.770   319.770   6.0% |-|
  rotate_psi:                              329.383   329.383   6.2% |-|
 Density:                                  410.961     0.006   0.0% |
  Atomic density matrices:                   3.343     3.343   0.1% |
  Mix:                                     174.343   174.343   3.3% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          233.179   233.174   4.4% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              246.987     1.266   0.0% |
  Atomic:                                   61.062    38.210   0.7% |
   XC Correction:                           22.852    22.852   0.4% |
  Calculate atomic Hamiltonians:           111.822   111.822   2.1% ||
  Communicate:                               0.378     0.378   0.0% |
  Poisson:                                   0.881     0.881   0.0% |
  XC 3D grid:                               71.579    71.579   1.3% ||
 Orthonormalize:                            15.257     0.002   0.0% |
  calc_s_matrix:                             2.271     2.271   0.0% |
  inverse-cholesky:                          2.186     2.186   0.0% |
  projections:                               7.092     7.092   0.1% |
  rotate_psi_s:                              3.706     3.706   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.799    26.799   0.5% |
-------------------------------------------------------------------
Total:                                              5322.711 100.0%

Memory usage: 996.09 MiB
Date: Mon Mar 27 11:01:41 2023
