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

User:   lacmarco@node064.cluster
Date:   Mon Mar 27 08:09:17 2023
Arch:   x86_64
Pid:    61361
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.65 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 Pd     Pd  |  
 |    PdPd      AuAu      |  
 |    |Au Pd     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Au Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     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 Pd     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 Au     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 Pd     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 Au     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 Au     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 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     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 08:11:19  -148.697884
iter:   2 08:12:01  -138.788054  -1.31  -1.20
iter:   3 08:12:45  -145.064563  -1.39  -1.27
iter:   4 08:13:25  -146.083144  -1.08  -1.26
iter:   5 08:14:08  -134.096143  -0.61  -1.30
iter:   6 08:14:51  -122.097021  -1.76  -1.69
iter:   7 08:15:31  -117.118336  -1.71  -1.78
iter:   8 08:16:14  -116.896738  -2.35  -1.82
iter:   9 08:16:55  -116.799543  -2.22  -1.91
iter:  10 08:17:35  -115.243847  -2.47  -1.98
iter:  11 08:18:19  -115.111477  -2.70  -2.14
iter:  12 08:19:00  -115.111643c -3.14  -2.21
iter:  13 08:19:41  -114.891726c -2.97  -2.24
iter:  14 08:20:24  -114.874953c -3.06  -2.35
iter:  15 08:21:06  -115.038944c -3.62  -2.45
iter:  16 08:21:49  -114.870282c -3.67  -2.35
iter:  17 08:22:33  -114.838295c -3.64  -2.54
iter:  18 08:23:15  -114.842892c -4.01  -2.64
iter:  19 08:23:58  -114.827515c -3.83  -2.72
iter:  20 08:24:40  -114.823390c -4.14  -2.85
iter:  21 08:25:23  -114.828916c -4.57  -3.13
iter:  22 08:26:08  -114.818057c -4.86  -3.10
iter:  23 08:26:50  -114.816998c -5.35  -3.47
iter:  24 08:27:34  -114.817036c -5.65  -3.66
iter:  25 08:28:18  -114.817358c -5.59  -3.83
iter:  26 08:29:04  -114.817373c -6.55  -3.92
iter:  27 08:29:47  -114.817387c -6.81  -3.96
iter:  28 08:30:32  -114.817544c -6.87  -3.99
iter:  29 08:31:14  -114.817522c -6.76  -3.97
iter:  30 08:31:54  -114.817567c -6.39  -4.14c
iter:  31 08:32:35  -114.817550c -7.24  -4.33c
iter:  32 08:33:18  -114.817458c -6.91  -4.40c
iter:  33 08:33:59  -114.817447c -7.33  -4.56c
iter:  34 08:34:40  -114.817448c -7.73c -4.64c

Converged after 34 iterations.

Dipole moment: (-5.345809, 0.034925, -0.016557) |e|*Ang

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

Kinetic:       -180.459263
Potential:      +12.550229
External:        +0.000000
XC:             +57.134611
Entropy (-ST):   -2.213165
Local:           -2.936442
--------------------------
Free energy:   -115.924031
Extrapolated:  -114.817448

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47923    1.38163
  0   299     -0.45047    1.25258
  0   300     -0.42296    1.12002
  0   301     -0.39722    0.99193

  1   298     -0.43753    1.19110
  1   299     -0.39697    0.99066
  1   300     -0.36978    0.85572
  1   301     -0.34559    0.73989


Fermi level: -0.39884

No gap

Forces in eV/Ang:
  0 Pd    0.20942    0.07478    0.07173
  1 Pd    0.00631   -0.01746    0.21972
  2 Pd    0.02336    0.13132   -0.19662
  3 Pd   -0.00400   -0.10115   -0.21385
  4 Pd    0.13018   -0.01169    0.12189
  5 Au   -0.17571   -0.35919   -0.19185
  6 Pd   -0.23782   -0.11790    0.18862
  7 Pd   -0.15973   -0.10091    0.07687
  8 Pd    0.10120    0.09587   -0.22388
  9 Pd   -0.07996   -0.04702   -0.03140
 10 Pd    0.06364   -0.07171    0.18812
 11 Pd    0.00411    0.02448    0.21900
 12 Pd    0.42123   -0.13469   -0.07043
 13 Pd   -0.11386    0.09721   -0.35474
 14 Pd   -0.15002    0.01468   -0.11640
 15 Pd   -0.13804    0.26939   -0.15716
 16 Pd    0.16003    0.10564    0.07109
 17 Au   -0.16964    0.15537    0.47674
 18 Pd   -0.04668   -0.06934   -0.06969
 19 Pd   -0.07841    0.03385   -0.04330
 20 Pd   -0.20094    0.07397    0.05475
 21 Pd   -0.00304    0.11465    0.09565
 22 Pd   -0.02007    0.01259   -0.33486
 23 Au    0.00119    0.38583   -0.10774
 24 Pd   -0.13076   -0.00964    0.12407
 25 Pd    0.12889   -0.00840    0.12153
 26 Pd    0.22849   -0.08960    0.20559
 27 Pd    0.15755    0.27189   -0.02114
 28 Au   -0.13419    0.12762    0.32621
 29 Pd    0.09048    0.09509   -0.16907
 30 Pd   -0.06705   -0.07951    0.16449
 31 Au   -0.00564   -0.18499   -0.49590
 32 Pd   -0.41564   -0.00837   -0.21693
 33 Pd    0.11602   -0.27960   -0.22858
 34 Au    0.18207    0.00844   -0.18047
 35 Au    0.17472    0.00627    0.16895
 36 Pd   -0.15774    0.08589    0.09267
 37 Pd    0.12800   -0.27060    0.20759
 38 Pd    0.04560   -0.08105   -0.03924
 39 Au    0.12781   -0.14212    0.34997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.009152    0.007478   10.007173    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994288    2.003702   10.021972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990546    2.018580   11.985786    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993257   -0.010115   11.984063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001228   -0.001169   14.023084    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976086    1.969529   13.991710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.964427    1.993658   16.035205    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.977684   -0.010091   16.024030    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998330    0.009587   17.999403    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985662    2.000746   18.018650    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.994573    4.003724   10.018812    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994068    6.018791   10.021900    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.030332    6.002874   11.998404    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982271    4.020616   11.969974    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973207    4.012363   13.999255    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979853    6.043282   13.995179    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.004212    6.026907   16.023452    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.976693    4.026433   16.064017    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983541    4.003961   18.014821    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985817    6.019728   18.017461    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.979010    0.007397   10.005475    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982458    2.016913   10.009565    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997098    2.006707   11.971961    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.982881    0.038583   11.994674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.986029   -0.000964   14.023303    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995651    2.004608   14.023048    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.021954    1.996488   16.036901    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.998517    0.027189   16.014229    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.985686    0.012762   18.054412    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991809    2.014957   18.004884    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.992400    4.002944   10.016449    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982198    5.997844    9.950410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.957541    6.015505   11.983755    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994364    3.982936   11.982590    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.017311    4.011739   13.992848    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.000234    6.016970   14.027790    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.983331    6.024932   16.025610    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.995562    3.983835   16.037102    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003665    4.002791   18.017867    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.995543    6.002131   18.056788    ( 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 08:35:46  -121.758006  -1.49
iter:   2 08:36:29  -160.005743  -1.19  -1.80
iter:   3 08:37:11  -118.930878  -1.71  -1.41
iter:   4 08:37:54  -115.456699  -2.21  -1.99
iter:   5 08:38:37  -115.176928  -2.98  -2.37
iter:   6 08:39:19  -115.336818c -2.84  -2.50
iter:   7 08:40:02  -115.032197  -3.53  -2.39
iter:   8 08:40:45  -114.987252  -3.97  -2.67
iter:   9 08:41:28  -114.977852c -3.84  -2.88
iter:  10 08:42:10  -114.975411c -4.44  -3.03
iter:  11 08:42:54  -114.973155c -5.00  -3.11
iter:  12 08:43:35  -114.970913c -4.42  -3.18
iter:  13 08:44:19  -114.974280c -4.93  -3.38
iter:  14 08:45:01  -114.974235c -5.10  -3.27
iter:  15 08:45:45  -114.970849c -5.24  -3.36
iter:  16 08:46:25  -114.970613c -5.40  -3.73
iter:  17 08:47:07  -114.970527c -5.73  -3.84
iter:  18 08:47:50  -114.970261c -5.98  -3.82
iter:  19 08:48:34  -114.970195c -6.42  -4.03c
iter:  20 08:49:17  -114.970113c -6.32  -4.14c
iter:  21 08:50:01  -114.970203c -6.94  -4.31c
iter:  22 08:50:45  -114.970133c -6.95  -4.28c
iter:  23 08:51:28  -114.970186c -7.00  -4.40c
iter:  24 08:52:12  -114.970222c -7.22  -4.56c
iter:  25 08:52:54  -114.970240c -7.35  -4.70c
iter:  26 08:53:38  -114.970236c -7.51c -4.85c

Converged after 26 iterations.

Dipole moment: (-4.933804, -3.615051, -0.015709) |e|*Ang

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

Kinetic:       -185.345351
Potential:      +16.846939
External:        +0.000000
XC:             +57.577227
Entropy (-ST):   -2.227698
Local:           -2.935202
--------------------------
Free energy:   -116.084085
Extrapolated:  -114.970236

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48220    1.37616
  0   299     -0.45021    1.23133
  0   300     -0.42063    1.08749
  0   301     -0.40238    0.99644

  1   298     -0.44208    1.19253
  1   299     -0.40326    1.00086
  1   300     -0.38078    0.88894
  1   301     -0.35307    0.75500


Fermi level: -0.40309

No gap

Forces in eV/Ang:
  0 Pd    0.06231   -0.00104    0.00938
  1 Pd   -0.01067   -0.01922    0.02392
  2 Pd    0.05149    0.00865   -0.03775
  3 Pd   -0.01579    0.03492   -0.07532
  4 Pd   -0.05622   -0.02763   -0.07763
  5 Au    0.03434    0.15686    0.04961
  6 Pd    0.08236    0.03194   -0.01517
  7 Pd    0.03079    0.04528    0.07614
  8 Pd    0.02527    0.02953   -0.03941
  9 Pd   -0.05004   -0.04599    0.00451
 10 Pd    0.02569   -0.02187   -0.03107
 11 Pd   -0.01319    0.02472   -0.07801
 12 Pd   -0.11056    0.04167   -0.06506
 13 Pd    0.01788   -0.07974    0.04037
 14 Pd    0.07813   -0.04621    0.02314
 15 Pd    0.01114   -0.05505    0.01097
 16 Pd   -0.04869    0.00968    0.04698
 17 Au    0.03569   -0.12978   -0.18954
 18 Pd   -0.05998   -0.04025    0.09291
 19 Pd   -0.03220    0.08745    0.12931
 20 Pd   -0.05978   -0.00162   -0.04376
 21 Pd    0.01369    0.05721   -0.11566
 22 Pd   -0.08195    0.02361   -0.00890
 23 Au    0.01983   -0.17050   -0.02483
 24 Pd    0.03763   -0.02392    0.00651
 25 Pd    0.02624   -0.01084   -0.01660
 26 Pd   -0.09548    0.01437   -0.01895
 27 Pd   -0.04455   -0.07075    0.09698
 28 Au   -0.00276    0.00452    0.19854
 29 Pd    0.04218    0.00704    0.07078
 30 Pd   -0.02955   -0.02764    0.00818
 31 Au    0.01067   -0.00547   -0.12701
 32 Pd    0.10512    0.04145   -0.04813
 33 Pd    0.01354    0.06757   -0.07351
 34 Au   -0.13756   -0.04858    0.00818
 35 Au   -0.00308    0.07107   -0.08750
 36 Pd    0.04727    0.03857    0.06894
 37 Pd    0.01444    0.05033    0.04181
 38 Pd    0.05130   -0.03144    0.01758
 39 Au    0.02189    0.01094    0.12226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.017077    0.008168   10.008788    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993374    2.001752   10.026477    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995522    2.020753   11.980253    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991765   -0.007968   11.974895    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997428   -0.003831   14.017230    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977397    1.980173   13.994255    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.969500    1.995355   16.035791    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.978837   -0.006989   16.031834    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001715    0.013308   17.993430    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.980223    1.996026   18.018735    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997602    4.000961   10.017932    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.992898    6.021320   10.017030    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.024594    6.005289   11.991686    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982719    4.014309   11.969960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978812    4.008270   14.000159    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979428    6.041051   13.994538    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001417    6.028906   16.028516    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.978191    4.016137   16.051603    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977539    3.999534   18.022628    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.982034    6.028120   18.028890    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.971407    0.008024   10.002027    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.983684    2.023374    9.999940    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989357    2.009008   11.967628    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.984715    0.026965   11.991260    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.988114   -0.003263   14.025204    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999416    2.003523   14.022799    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.015578    1.996868   16.037318    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.996077    0.023541   16.022920    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.984023    0.014517   18.076083    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.996636    2.016603   18.009614    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.988981    3.999569   10.018927    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.983120    5.995400    9.933531    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.962837    6.019226   11.977054    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996826    3.986210   11.973435    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.006581    4.007363   13.991705    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.001786    6.023567   14.021523    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.986019    6.029379   16.032918    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.998233    3.985620   16.043124    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.008858    3.999050   18.019070    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.998896    6.001644   18.071698    ( 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 08:54:44  -115.539970  -2.62
iter:   2 08:55:29  -118.762895  -2.40  -2.32
iter:   3 08:56:13  -115.456184  -2.66  -1.97
iter:   4 08:56:58  -115.013998  -3.57  -2.40
iter:   5 08:57:43  -115.008060  -4.12  -3.05
iter:   6 08:58:26  -114.998596c -4.62  -3.02
iter:   7 08:59:12  -114.995844c -4.77  -3.33
iter:   8 08:59:57  -114.995394c -5.12  -3.50
iter:   9 09:00:43  -114.995302c -5.59  -3.60
iter:  10 09:01:27  -114.996059c -5.85  -3.71
iter:  11 09:02:12  -114.995401c -5.92  -3.64
iter:  12 09:02:55  -114.995316c -6.37  -3.91
iter:  13 09:03:42  -114.995131c -6.52  -4.03c
iter:  14 09:04:26  -114.995003c -6.31  -4.14c
iter:  15 09:05:12  -114.994931c -6.84  -4.35c
iter:  16 09:05:56  -114.994961c -7.11  -4.45c
iter:  17 09:06:41  -114.994965c -7.37  -4.53c
iter:  18 09:07:27  -114.994984c -7.52c -4.49c

Converged after 18 iterations.

Dipole moment: (-4.949549, -3.235792, -0.016207) |e|*Ang

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

Kinetic:       -187.572370
Potential:      +18.655276
External:        +0.000000
XC:             +57.979704
Entropy (-ST):   -2.226519
Local:           -2.944336
--------------------------
Free energy:   -116.108244
Extrapolated:  -114.994984

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48317    1.37293
  0   299     -0.45333    1.23799
  0   300     -0.42330    1.09223
  0   301     -0.40439    0.99794

  1   298     -0.44208    1.18425
  1   299     -0.40516    1.00181
  1   300     -0.38512    0.90190
  1   301     -0.35439    0.75316


Fermi level: -0.40480

No gap

Forces in eV/Ang:
  0 Pd    0.00836    0.00109   -0.02212
  1 Pd   -0.00892   -0.00043   -0.04234
  2 Pd   -0.02324   -0.02539    0.00013
  3 Pd    0.00314    0.01053    0.04030
  4 Pd    0.01795    0.01914   -0.02966
  5 Au    0.00091   -0.03953   -0.00036
  6 Pd    0.01682    0.00279   -0.03377
  7 Pd    0.04098    0.01160   -0.00128
  8 Pd   -0.00492    0.01916    0.00368
  9 Pd   -0.02572   -0.00056    0.02577
 10 Pd    0.03250   -0.00150   -0.04771
 11 Pd   -0.00788   -0.01151   -0.05771
 12 Pd   -0.04837   -0.00694   -0.04908
 13 Pd    0.00105    0.02521    0.01418
 14 Pd   -0.01140    0.02124   -0.00416
 15 Pd    0.00657   -0.01066   -0.00156
 16 Pd   -0.01394   -0.02890    0.02692
 17 Au    0.00770    0.03484    0.02055
 18 Pd    0.01315   -0.01596    0.04943
 19 Pd   -0.02305   -0.00566    0.04478
 20 Pd   -0.00534    0.00349   -0.04164
 21 Pd    0.00456   -0.00168   -0.05253
 22 Pd    0.03133   -0.03441    0.01855
 23 Au   -0.01721   -0.01721   -0.09173
 24 Pd   -0.00343    0.01192   -0.01419
 25 Pd   -0.00873   -0.00086   -0.03156
 26 Pd   -0.01054   -0.02748    0.01758
 27 Pd   -0.04808   -0.03223    0.07935
 28 Au    0.01969    0.01510    0.13805
 29 Pd    0.01523   -0.01654    0.04639
 30 Pd   -0.02810   -0.00408   -0.01493
 31 Au    0.00409    0.00657   -0.10591
 32 Pd    0.05919    0.00106   -0.02422
 33 Pd   -0.01489    0.04619   -0.00090
 34 Au    0.04137    0.04183   -0.00567
 35 Au   -0.03736   -0.06103   -0.01551
 36 Pd    0.02781    0.00079    0.06455
 37 Pd   -0.01515    0.05852   -0.02891
 38 Pd    0.00074   -0.01540   -0.00419
 39 Au    0.00756    0.02199    0.09751

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.022440    0.008862   10.006918    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991832    2.000750   10.023805    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994891    2.018909   11.977113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991472   -0.005959   11.975193    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998409   -0.002630   14.011139    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977552    1.978822   13.994760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973216    1.996113   16.032330    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984110   -0.004405   16.035483    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002954    0.017772   17.990458    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.974184    1.993646   18.021979    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003358    3.999277   10.012011    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991367    6.021078   10.008101    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.017112    6.005073   11.982096    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982694    4.014970   11.970639    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979432    4.009171   13.999667    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979635    6.039524   13.993543    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998863    6.026451   16.034510    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.979322    4.016396   16.050087    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976334    3.995242   18.032314    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.977099    6.031338   18.039719    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.966607    0.008994    9.995286    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.984820    2.026478    9.989109    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.989773    2.005688   11.966958    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.983351    0.020678   11.977591    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.988210   -0.002816   14.024650    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.000428    2.002890   14.019024    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.012042    1.993231   16.040420    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.989297    0.018609   16.037001    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.985361    0.017664   18.104735    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.001084    2.015536   18.017185    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.983599    3.997250   10.018669    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.984047    5.994534    9.910650    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.971523    6.021037   11.970193    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996412    3.992739   11.968406    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.007565    4.010755   13.989880    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.998260    6.018774   14.017209    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.990311    6.031786   16.044834    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997918    3.993078   16.042830    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.011472    3.995107   18.018957    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.001807    6.003788   18.092135    ( 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 09:08:37  -115.530126  -2.61
iter:   2 09:09:22  -116.256227  -2.56  -2.31
iter:   3 09:10:09  -116.346375  -2.74  -2.18
iter:   4 09:10:54  -115.026805  -3.48  -2.15
iter:   5 09:11:41  -115.019060  -4.35  -3.12
iter:   6 09:12:26  -115.014165c -4.55  -3.19
iter:   7 09:13:12  -115.011548c -4.77  -3.32
iter:   8 09:13:58  -115.010986c -5.42  -3.51
iter:   9 09:14:43  -115.010817c -5.68  -3.61
iter:  10 09:15:29  -115.011887c -5.81  -3.71
iter:  11 09:16:14  -115.010848c -5.63  -3.59
iter:  12 09:17:00  -115.010763c -6.31  -3.96
iter:  13 09:17:47  -115.010646c -6.56  -4.13c
iter:  14 09:18:32  -115.010556c -6.36  -4.21c
iter:  15 09:19:17  -115.010486c -6.75  -4.29c
iter:  16 09:20:01  -115.010424c -7.12  -4.43c
iter:  17 09:20:46  -115.010410c -7.49c -4.51c

Converged after 17 iterations.

Dipole moment: (-4.926858, -3.437515, -0.017360) |e|*Ang

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

Kinetic:       -191.279402
Potential:      +21.727758
External:        +0.000000
XC:             +58.604061
Entropy (-ST):   -2.224441
Local:           -2.950606
--------------------------
Free energy:   -116.122631
Extrapolated:  -115.010410

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48706    1.37471
  0   299     -0.46013    1.25355
  0   300     -0.42685    1.09254
  0   301     -0.40842    1.00070

  1   298     -0.44390    1.17621
  1   299     -0.40978    1.00747
  1   300     -0.39124    0.91500
  1   301     -0.35730    0.75047


Fermi level: -0.40829

No gap

Forces in eV/Ang:
  0 Pd   -0.00516    0.00104   -0.04163
  1 Pd    0.00220    0.00649   -0.03900
  2 Pd   -0.04288    0.00009    0.00395
  3 Pd    0.01612   -0.03699    0.02603
  4 Pd   -0.02738   -0.02658    0.02122
  5 Au    0.01295   -0.01883   -0.01242
  6 Pd   -0.04257    0.00243   -0.02314
  7 Pd    0.02948   -0.04041   -0.00252
  8 Pd   -0.00787    0.00508    0.01873
  9 Pd   -0.00013    0.02286    0.02508
 10 Pd    0.01273   -0.00102   -0.03320
 11 Pd    0.00572   -0.00868   -0.01564
 12 Pd    0.00266   -0.00932   -0.02135
 13 Pd   -0.00089    0.03448    0.00748
 14 Pd   -0.01949    0.01836   -0.01329
 15 Pd    0.00618    0.01770    0.00163
 16 Pd   -0.00408    0.00013    0.00272
 17 Au    0.00536    0.06104    0.07010
 18 Pd    0.02396   -0.00383    0.00793
 19 Pd   -0.00504   -0.02499    0.00180
 20 Pd   -0.00003    0.00326   -0.03784
 21 Pd   -0.00245   -0.00418   -0.01287
 22 Pd    0.04815   -0.01222    0.01024
 23 Au   -0.01116    0.02683   -0.04848
 24 Pd    0.01913   -0.01320   -0.01036
 25 Pd   -0.01993   -0.01444   -0.00586
 26 Pd    0.03588   -0.01360    0.02635
 27 Pd   -0.01301   -0.00885    0.00007
 28 Au   -0.00194    0.01220    0.06793
 29 Pd    0.00437    0.00235    0.00364
 30 Pd   -0.01060    0.00054   -0.01752
 31 Au   -0.00288   -0.00537   -0.07506
 32 Pd   -0.01032   -0.00133   -0.02945
 33 Pd   -0.00468   -0.00774   -0.02786
 34 Au    0.02749    0.00519    0.01143
 35 Au    0.00492    0.02511    0.02691
 36 Pd   -0.00508    0.00948    0.05196
 37 Pd   -0.00787   -0.00227    0.00667
 38 Pd   -0.01135   -0.00685   -0.00216
 39 Au    0.00560   -0.00019    0.05993

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.026645    0.009544   10.000334    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991184    2.000640   10.018230    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989803    2.018837   11.974500    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993282   -0.009947   11.976191    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993383   -0.007032   14.009705    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.980049    1.979037   13.993987    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.970136    1.997403   16.027490    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991282   -0.008338   16.039319    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003433    0.021729   17.990011    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969707    1.994482   18.027222    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.008807    3.997465   10.004081    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991170    6.020511   10.000167    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.012258    6.004404   11.972425    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982717    4.018331   11.972114    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978668    4.010956   13.997762    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980536    6.040747   13.993161    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996165    6.026064   16.039235    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981158    4.022247   16.055777    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.977413    3.991306   18.040381    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972920    6.031789   18.048578    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.961967    0.010111    9.985447    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.985359    2.029367    9.979176    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.994629    2.003170   11.966798    ( 0.0000,  0.0000,  0.0000)
  23 Au     0.981688    0.018019   11.963162    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.991875   -0.005397   14.023466    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999106    2.000062   14.016393    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013748    1.989731   16.045873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983529    0.013850   16.046082    ( 0.0000,  0.0000,  0.0000)
  28 Au     6.985105    0.021456   18.134779    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.005302    2.015972   18.022655    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.978505    3.995191   10.016719    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.984327    5.992542    9.883682    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.975591    6.022884   11.960510    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996340    3.995555   11.958932    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.008499    4.011534   13.990456    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.997972    6.022726   14.017263    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.992340    6.035764   16.060350    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997476    3.996621   16.045723    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.012642    3.991099   18.018995    ( 0.0000,  0.0000,  0.0000)
  39 Au     1.005039    6.004547   18.115103    ( 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 09:21:56  -115.661944  -2.56
iter:   2 09:22:42  -116.482816  -2.44  -2.25
iter:   3 09:23:30  -116.611352  -2.66  -2.15
iter:   4 09:24:17  -115.042190  -3.38  -2.12
iter:   5 09:25:02  -115.030041  -4.28  -3.07
iter:   6 09:25:50  -115.023386c -4.47  -3.17
iter:   7 09:26:36  -115.021021c -4.71  -3.33
iter:   8 09:27:24  -115.020265c -5.40  -3.48
iter:   9 09:28:10  -115.020073c -5.74  -3.61
iter:  10 09:28:57  -115.020919c -5.76  -3.69
iter:  11 09:29:44  -115.020004c -5.68  -3.63
iter:  12 09:30:31  -115.019957c -6.33  -3.94
iter:  13 09:31:17  -115.019842c -6.38  -4.12c
iter:  14 09:32:05  -115.019766c -6.33  -4.24c
iter:  15 09:32:52  -115.019708c -6.88  -4.29c
iter:  16 09:33:39  -115.019631c -7.16  -4.37c
iter:  17 09:34:28  -115.019606c -7.43c -4.47c

Converged after 17 iterations.

Dipole moment: (-4.859625, -2.838277, -0.018084) |e|*Ang

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

Kinetic:       -195.253904
Potential:      +25.016771
External:        +0.000000
XC:             +59.305597
Entropy (-ST):   -2.222772
Local:           -2.976683
--------------------------
Free energy:   -116.130992
Extrapolated:  -115.019606

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49248    1.37918
  0   299     -0.46809    1.27026
  0   300     -0.43058    1.08935
  0   301     -0.41359    1.00466

  1   298     -0.44693    1.16970
  1   299     -0.41649    1.01915
  1   300     -0.39831    0.92838
  1   301     -0.36105    0.74752


Fermi level: -0.41266

No gap

Forces in eV/Ang:
  0 Pd   -0.00946    0.00153   -0.03459
  1 Pd    0.00752    0.00503    0.00034
  2 Pd   -0.00044   -0.00604    0.00829
  3 Pd   -0.00293   -0.00618    0.00580
  4 Pd    0.01252    0.00997    0.02523
  5 Au   -0.01038   -0.03290    0.00206
  6 Pd   -0.01185   -0.00817   -0.01082
  7 Pd   -0.00076   -0.00629   -0.00501
  8 Pd   -0.00757   -0.00300    0.01661
  9 Pd    0.01342    0.01631   -0.00306
 10 Pd    0.00189    0.00276   -0.01989
 11 Pd    0.00605   -0.00801   -0.00107
 12 Pd    0.01311   -0.00571   -0.00527
 13 Pd   -0.00237    0.00989   -0.00668
 14 Pd   -0.01839    0.01697   -0.00516
 15 Pd    0.00594    0.00813    0.00721
 16 Pd   -0.00306    0.00259    0.00639
 17 Au   -0.01067    0.02045    0.03457
 18 Pd    0.01429    0.00996   -0.01647
 19 Pd    0.00451   -0.01557   -0.00097
 20 Pd    0.00611    0.00586   -0.02787
 21 Pd   -0.00671   -0.00927   -0.00332
 22 Pd    0.01269    0.00168   -0.00832
 23 Au    0.00329    0.01994   -0.02692
 24 Pd    0.00353   -0.00380   -0.00392
 25 Pd   -0.01977   -0.00653    0.00381
 26 Pd    0.02066   -0.01407    0.01850
 27 Pd    0.00151    0.01044   -0.00047
 28 Au   -0.00597    0.00826    0.00291
 29 Pd   -0.00594   -0.00097   -0.01049
 30 Pd   -0.00068    0.00150   -0.02345
 31 Au   -0.00488   -0.00719   -0.02487
 32 Pd   -0.01169   -0.02107   -0.00651
 33 Pd   -0.00938    0.00259   -0.00563
 34 Au    0.03754    0.02415    0.01713
 35 Au   -0.01256   -0.01137    0.01704
 36 Pd    0.00771    0.00025    0.01887
 37 Pd   -0.00444   -0.00116    0.00844
 38 Pd   -0.00451    0.00451    0.02027
 39 Au    0.00130   -0.00896    0.01214

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.519    15.519   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     75.383    75.383   1.5% ||
Hamiltonian:                                10.716     0.064   0.0% |
 Atomic:                                     1.741     1.033   0.0% |
  XC Correction:                             0.708     0.708   0.0% |
 Calculate atomic Hamiltonians:              5.926     5.926   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 2.942     2.942   0.1% |
LCAO initialization:                        71.108     0.387   0.0% |
 LCAO eigensolver:                           5.887     0.001   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.003     0.003   0.0% |
  Orbital Layouts:                           0.320     0.320   0.0% |
  Potential matrix:                          5.468     5.468   0.1% |
  Sum over cells:                            0.026     0.026   0.0% |
 LCAO to grid:                              63.560    63.560   1.2% |
 Set positions (LCAO WFS):                   1.274     0.247   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.726     0.726   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.496     0.496   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                4924.532    73.575   1.4% ||
 Davidson:                                4217.274   806.582  15.7% |-----|
  Apply H:                                 419.043   408.225   8.0% |--|
   HMM T:                                   10.818    10.818   0.2% |
  Subspace diag:                           717.013     0.034   0.0% |
   calc_h_matrix:                          528.312   114.918   2.2% ||
    Apply H:                               413.394   402.439   7.9% |--|
     HMM T:                                 10.955    10.955   0.2% |
   diagonalize:                             12.562    12.562   0.2% |
   rotate_psi:                             176.106   176.106   3.4% ||
  calc. matrices:                         1506.386   683.329  13.3% |----|
   Apply H:                                823.057   801.522  15.6% |-----|
    HMM T:                                  21.534    21.534   0.4% |
  diagonalize:                             443.388   443.388   8.6% |--|
  rotate_psi:                              324.862   324.862   6.3% |--|
 Density:                                  387.277     0.007   0.0% |
  Atomic density matrices:                   1.325     1.325   0.0% |
  Mix:                                     163.114   163.114   3.2% ||
  Multipole moments:                         0.091     0.091   0.0% |
  Pseudo density:                          222.740   222.734   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              230.822     1.427   0.0% |
  Atomic:                                   35.192    19.471   0.4% |
   XC Correction:                           15.721    15.721   0.3% |
  Calculate atomic Hamiltonians:           132.478   132.478   2.6% ||
  Communicate:                               0.024     0.024   0.0% |
  Poisson:                                   0.910     0.910   0.0% |
  XC 3D grid:                               60.792    60.792   1.2% |
 Orthonormalize:                            15.585     0.003   0.0% |
  calc_s_matrix:                             2.551     2.551   0.0% |
  inverse-cholesky:                          0.273     0.273   0.0% |
  projections:                               8.641     8.641   0.2% |
  rotate_psi_s:                              4.118     4.118   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.164    28.164   0.5% |
-------------------------------------------------------------------
Total:                                              5125.946 100.0%

Memory usage: 1006.63 MiB
Date: Mon Mar 27 09:34:43 2023
