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

User:   lacmarco@node502.cluster
Date:   Mon Mar 27 09:26:57 2023
Arch:   x86_64
Pid:    31622
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: 184.46 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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:29:25  -147.359441
iter:   2 09:30:20  -141.868466  -1.33  -1.21
iter:   3 09:31:15  -157.386764  -1.41  -1.25
iter:   4 09:32:10  -132.926664  -1.47  -1.20
iter:   5 09:33:06  -123.909309  -0.60  -1.33
iter:   6 09:34:01  -118.909631  -1.76  -1.71
iter:   7 09:34:55  -116.472732  -2.22  -1.80
iter:   8 09:35:50  -114.946880  -2.02  -1.86
iter:   9 09:36:45  -114.819558  -2.22  -2.00
iter:  10 09:37:39  -115.012700c -2.79  -2.20
iter:  11 09:38:34  -115.155998  -3.09  -2.23
iter:  12 09:39:30  -114.673567  -2.96  -2.18
iter:  13 09:40:24  -114.454513  -3.02  -2.36
iter:  14 09:41:21  -114.410457c -3.60  -2.69
iter:  15 09:42:18  -114.362597c -3.45  -2.70
iter:  16 09:43:16  -114.361690c -4.41  -2.98
iter:  17 09:44:13  -114.377882c -4.37  -3.04
iter:  18 09:45:10  -114.355147c -4.56  -2.86
iter:  19 09:46:07  -114.353285c -4.63  -3.25
iter:  20 09:47:05  -114.352040c -5.36  -3.33
iter:  21 09:48:02  -114.351710c -5.29  -3.35
iter:  22 09:48:59  -114.351798c -5.35  -3.40
iter:  23 09:49:56  -114.355370c -5.60  -3.49
iter:  24 09:50:52  -114.351645c -5.87  -3.44
iter:  25 09:51:49  -114.351433c -5.66  -3.63
iter:  26 09:52:45  -114.351593c -5.76  -3.85
iter:  27 09:53:42  -114.351290c -6.28  -4.02c
iter:  28 09:54:40  -114.351309c -6.79  -4.09c
iter:  29 09:55:36  -114.351039c -7.01  -4.17c
iter:  30 09:56:30  -114.351295c -7.25  -4.20c
iter:  31 09:57:30  -114.351148c -7.02  -4.21c
iter:  32 09:58:28  -114.351076c -7.21  -4.32c
iter:  33 09:59:25  -114.351094c -7.48c -4.38c

Converged after 33 iterations.

Dipole moment: (-2.566185, -0.099316, 0.020348) |e|*Ang

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

Kinetic:       -170.543151
Potential:       +5.033003
External:        +0.000000
XC:             +55.222105
Entropy (-ST):   -2.146552
Local:           -2.989775
--------------------------
Free energy:   -115.424370
Extrapolated:  -114.351094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48365    1.47121
  0   299     -0.43828    1.27730
  0   300     -0.39357    1.06116
  0   301     -0.35251    0.85694

  1   298     -0.46773    1.40702
  1   299     -0.43627    1.26804
  1   300     -0.34482    0.81950
  1   301     -0.32864    0.74252


Fermi level: -0.38132

No gap

Forces in eV/Ang:
  0 Pd    0.00043   -0.12703    0.10151
  1 Pd    0.09486   -0.08039   -0.09843
  2 Au   -0.16000   -0.22049   -0.11447
  3 Pd   -0.11326   -0.13222   -0.33414
  4 Pd   -0.13951    0.00612    0.14469
  5 Au   -0.17199    0.00553    0.17844
  6 Pd   -0.10301   -0.00512    0.25667
  7 Pd   -0.11297   -0.13361    0.36299
  8 Pd    0.00100    0.00499   -0.23308
  9 Pd   -0.13763    0.00372   -0.07023
 10 Au    0.00463    0.17837   -0.49781
 11 Pd   -0.02834    0.08351    0.00487
 12 Pd    0.00493    0.16017   -0.19752
 13 Pd    0.05428    0.12880   -0.22338
 14 Pd   -0.14429   -0.00535    0.16179
 15 Au   -0.17499   -0.00453    0.18016
 16 Pd    0.00444    0.00487    0.33175
 17 Pd   -0.11588    0.13229    0.36669
 18 Pd    0.00065   -0.00345   -0.23966
 19 Pd    0.00122   -0.00427   -0.16609
 20 Pd   -0.00007    0.00454   -0.02528
 21 Pd   -0.09185   -0.07543   -0.05538
 22 Au    0.15868   -0.00513   -0.34222
 23 Pd    0.11221   -0.00463   -0.20639
 24 Pd    0.13758    0.00946    0.11235
 25 Pd    0.13971    0.00577    0.14892
 26 Au    0.15357   -0.00329    0.33495
 27 Pd    0.11275   -0.01011    0.22421
 28 Pd    0.00170   -0.13001   -0.10914
 29 Pd    0.12416    0.00463   -0.10126
 30 Pd    0.00031   -0.00549   -0.03350
 31 Pd    0.02708    0.08541    0.02455
 32 Au   -0.00361    0.00874   -0.46643
 33 Pd   -0.05107   -0.00047   -0.09551
 34 Pd    0.13561   -0.00921    0.15470
 35 Au    0.17665   -0.00441    0.18221
 36 Pd   -0.00472    0.00914    0.39447
 37 Pd    0.11587    0.00555    0.22617
 38 Pd    0.00266    0.12949   -0.10642
 39 Pd   -0.00034   -0.00604   -0.18865

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988252   -0.012703   10.010151    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003142    1.997408    9.990157    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.972209    1.983398   11.994001    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982331   -0.013222   11.972033    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974258    0.000612   14.025363    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976457    2.006000   14.028739    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977909    2.004935   16.042009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.982360   -0.013361   16.052641    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988309    0.000499   17.998482    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.979894    2.005820   18.014766    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988672    4.028732    9.950219    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.990822    6.024693   10.000487    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988702    6.032359   11.985695    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999084    4.023775   11.983110    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973780    4.010360   14.027074    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976158    6.015889   14.028911    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988653    6.016829   16.049517    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982069    4.024123   16.053011    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988274    4.010550   17.997824    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993778    6.015915   18.005181    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999097    0.000454    9.997472    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973577    1.997905    9.994462    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.014972    2.004935   11.971226    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993982   -0.000463   11.984809    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012861    0.000946   14.022130    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.996733    2.006024   14.025787    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.014460    2.005118   16.049838    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.994037   -0.001011   16.038763    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999273   -0.013001   18.010875    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.995178    2.005910   18.011663    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999135    4.010346    9.996650    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.985470    6.024884   10.002455    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.998743    6.017216   11.958804    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.977655    4.010848   11.995897    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012665    4.009974   14.026365    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.000426    6.015901   14.029116    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998631    6.017256   16.055789    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994349    4.011449   16.038959    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999369    4.023843   18.011147    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982728    6.015738   18.002924    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:00:49  -129.343446  -1.41
iter:   2 10:01:46  -205.532742  -0.78  -1.64
iter:   3 10:02:43  -122.139981  -1.46  -1.24
iter:   4 10:03:40  -115.406070  -1.97  -1.94
iter:   5 10:04:37  -114.921479  -2.85  -2.26
iter:   6 10:05:33  -114.871752  -2.87  -2.37
iter:   7 10:06:31  -114.592609  -3.35  -2.34
iter:   8 10:07:28  -114.539338  -3.58  -2.63
iter:   9 10:08:25  -114.505199c -4.12  -2.72
iter:  10 10:09:22  -114.492212c -4.00  -2.92
iter:  11 10:10:19  -114.490798c -4.65  -3.15
iter:  12 10:11:17  -114.488941c -4.79  -3.23
iter:  13 10:12:14  -114.490175c -4.93  -3.29
iter:  14 10:13:10  -114.488889c -5.37  -3.49
iter:  15 10:14:07  -114.489040c -5.31  -3.50
iter:  16 10:15:05  -114.487734c -5.74  -3.72
iter:  17 10:16:02  -114.487956c -5.59  -3.72
iter:  18 10:17:00  -114.488481c -5.94  -4.02c
iter:  19 10:17:57  -114.488036c -6.60  -3.99
iter:  20 10:18:53  -114.488209c -6.65  -4.20c
iter:  21 10:19:50  -114.488103c -6.51  -4.26c
iter:  22 10:20:48  -114.488272c -7.17  -4.40c
iter:  23 10:21:46  -114.488139c -7.12  -4.42c
iter:  24 10:22:44  -114.488173c -7.27  -4.58c
iter:  25 10:23:41  -114.488366c -7.33  -4.79c
iter:  26 10:24:39  -114.488234c -7.81c -4.48c

Converged after 26 iterations.

Dipole moment: (-1.327415, 2.245513, 0.025367) |e|*Ang

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

Kinetic:       -177.421277
Potential:      +11.388160
External:        +0.000000
XC:             +55.588154
Entropy (-ST):   -2.163415
Local:           -2.961564
--------------------------
Free energy:   -115.569941
Extrapolated:  -114.488234

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46870    1.41273
  0   299     -0.43241    1.25191
  0   300     -0.39494    1.07002
  0   301     -0.35665    0.87926

  1   298     -0.45357    1.34810
  1   299     -0.43334    1.25628
  1   300     -0.34818    0.83775
  1   301     -0.33351    0.76732


Fermi level: -0.38092

No gap

Forces in eV/Ang:
  0 Pd   -0.01183   -0.05925   -0.10246
  1 Pd   -0.01550   -0.01127   -0.07967
  2 Au    0.04525    0.12751   -0.09343
  3 Pd    0.03170    0.01815    0.02669
  4 Pd   -0.01178    0.00847    0.10598
  5 Au    0.05272   -0.00105    0.02821
  6 Pd    0.00306   -0.00609    0.06513
  7 Pd    0.00780    0.01952    0.06523
  8 Pd   -0.01701    0.00179    0.00678
  9 Pd   -0.07220    0.00218    0.02197
 10 Au   -0.00720    0.01662   -0.25818
 11 Pd   -0.04591    0.03229   -0.15686
 12 Pd   -0.01769   -0.05473   -0.02481
 13 Pd   -0.07679   -0.04286   -0.02817
 14 Pd   -0.01295   -0.03261    0.00519
 15 Au    0.04991    0.00449    0.01367
 16 Pd   -0.01480    0.00487    0.11447
 17 Pd    0.00731   -0.01897    0.07025
 18 Pd   -0.01695   -0.00171    0.00073
 19 Pd   -0.01690   -0.00222    0.07408
 20 Pd    0.01009    0.01242   -0.15258
 21 Pd    0.02510   -0.00681   -0.16295
 22 Au   -0.06719   -0.03272    0.11404
 23 Pd   -0.04370   -0.07136    0.00756
 24 Pd    0.00347   -0.00805    0.00680
 25 Pd   -0.00872   -0.00022    0.07055
 26 Au   -0.04393   -0.00585    0.04407
 27 Pd    0.01084   -0.01751    0.07720
 28 Pd    0.01368   -0.06273    0.03956
 29 Pd    0.08522    0.00244    0.08290
 30 Pd    0.00996   -0.01156   -0.15469
 31 Pd    0.04635    0.03347   -0.09232
 32 Au    0.02466    0.03413    0.11010
 33 Pd    0.08320    0.03232   -0.04796
 34 Pd   -0.00059    0.01086    0.06847
 35 Au   -0.05806    0.00583    0.01244
 36 Pd    0.01508    0.00564    0.02618
 37 Pd    0.01130    0.01639    0.08176
 38 Pd    0.01410    0.06262    0.03971
 39 Pd    0.01856   -0.00383    0.00573

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986992   -0.021148   10.000853    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003049    1.994873    9.979998    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.974412    1.993414   11.982103    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983855   -0.013463   11.969372    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970692    0.001620   14.039105    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.979263    2.005979   14.034708    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976535    2.004199   16.053224    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.981329   -0.013477   16.065624    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986503    0.000773   17.995357    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969887    2.006115   18.015959    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987978    4.033458    9.914341    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985437    6.029531    9.983766    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986889    6.029142   11.979775    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991756    4.021311   11.976402    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970010    4.006778   14.030302    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.978613    6.016295   14.033352    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987141    6.017432   16.067259    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.980938    4.024276   16.066593    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986469    4.010310   17.993943    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991988    6.015607   18.010372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000176    0.001860    9.980712    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974748    1.995929    9.976094    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.010396    2.001346   11.977788    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.991156   -0.008183   11.982210    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015506    0.000240   14.024713    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.998107    2.006096   14.035804    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.012291    2.004437   16.060092    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.997061   -0.003054   16.050736    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000766   -0.021867   18.013310    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.006357    2.006248   18.018869    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000206    4.009017    9.979528    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.990881    6.029880    9.992973    ( 0.0000,  0.0000,  0.0000)
  32 Au     7.001325    6.021017   11.962892    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.985723    4.014302   11.989182    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.014842    4.010985   14.036254    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.997126    6.016453   14.033458    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.000169    6.018011   16.065110    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997474    4.013297   16.051453    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000924    4.032690   18.013643    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.984710    6.015228   18.000422    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:26:03  -119.729783  -2.12
iter:   2 10:27:00  -161.646333  -1.23  -1.86
iter:   3 10:27:57  -118.657572  -1.86  -1.40
iter:   4 10:28:54  -114.733205  -2.31  -2.03
iter:   5 10:29:50  -114.603691  -3.28  -2.59
iter:   6 10:30:47  -114.585294c -3.58  -2.73
iter:   7 10:31:45  -114.540877c -4.06  -2.73
iter:   8 10:32:42  -114.540180c -4.14  -3.00
iter:   9 10:33:40  -114.525098c -4.51  -2.97
iter:  10 10:34:37  -114.520585c -4.89  -3.22
iter:  11 10:35:33  -114.519210c -5.31  -3.41
iter:  12 10:36:30  -114.517710c -5.23  -3.58
iter:  13 10:37:28  -114.518970c -5.79  -3.62
iter:  14 10:38:26  -114.517340c -5.92  -3.80
iter:  15 10:39:22  -114.517683c -5.99  -3.68
iter:  16 10:40:19  -114.517548c -6.23  -3.99
iter:  17 10:41:17  -114.517585c -6.30  -4.16c
iter:  18 10:42:15  -114.517328c -6.60  -4.24c
iter:  19 10:43:14  -114.517087c -6.76  -4.47c
iter:  20 10:44:12  -114.517364c -7.21  -4.41c
iter:  21 10:45:09  -114.517229c -7.22  -4.52c
iter:  22 10:46:06  -114.517332c -7.53c -4.71c

Converged after 22 iterations.

Dipole moment: (-1.002570, 3.410254, 0.028379) |e|*Ang

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

Kinetic:       -181.326744
Potential:      +14.623263
External:        +0.000000
XC:             +56.256327
Entropy (-ST):   -2.166937
Local:           -2.986710
--------------------------
Free energy:   -115.600801
Extrapolated:  -114.517332

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46820    1.40334
  0   299     -0.43367    1.24962
  0   300     -0.39406    1.05689
  0   301     -0.35820    0.87825

  1   298     -0.44961    1.32276
  1   299     -0.43545    1.25793
  1   300     -0.35218    0.84873
  1   301     -0.33770    0.77885


Fermi level: -0.38267

No gap

Forces in eV/Ang:
  0 Pd   -0.00810   -0.00750   -0.06165
  1 Pd   -0.00827   -0.00499   -0.05609
  2 Au    0.00079    0.02326   -0.05557
  3 Pd   -0.01269    0.01126    0.02778
  4 Pd    0.01831    0.01471    0.01315
  5 Au   -0.00214   -0.00290    0.01443
  6 Pd    0.02127    0.00631   -0.02003
  7 Pd    0.02885    0.01126   -0.00614
  8 Pd   -0.00877   -0.00061    0.08453
  9 Pd   -0.02665    0.00045    0.05921
 10 Au   -0.00145   -0.00220   -0.17539
 11 Pd    0.00778    0.01203   -0.07827
 12 Pd    0.01763   -0.04644    0.00886
 13 Pd   -0.02138    0.00658   -0.04438
 14 Pd    0.01877    0.00316    0.02423
 15 Au   -0.00403   -0.01030    0.01209
 16 Pd    0.01561   -0.01212   -0.02367
 17 Pd    0.01204   -0.00972   -0.01208
 18 Pd   -0.00857    0.00088    0.07678
 19 Pd   -0.01026   -0.00039    0.10355
 20 Pd    0.00698    0.00616   -0.08615
 21 Pd    0.00290   -0.00543   -0.06607
 22 Au    0.01474    0.02679    0.01222
 23 Pd    0.01302    0.03315    0.00285
 24 Pd   -0.01031    0.00443    0.04591
 25 Pd   -0.00514   -0.00319    0.00891
 26 Au   -0.00896   -0.00920    0.04868
 27 Pd   -0.03709    0.00626    0.02186
 28 Pd    0.01353   -0.01932    0.06342
 29 Pd    0.02026    0.00054    0.09003
 30 Pd    0.00792    0.00219   -0.04471
 31 Pd   -0.00261    0.00953   -0.07621
 32 Au   -0.03187   -0.04550   -0.00531
 33 Pd    0.01269   -0.00757   -0.06692
 34 Pd   -0.00837    0.00279    0.02337
 35 Au   -0.00146   -0.01353    0.02358
 36 Pd   -0.00742    0.00755   -0.03341
 37 Pd   -0.01939   -0.00461    0.01430
 38 Pd    0.01349    0.01867    0.06289
 39 Pd    0.00893   -0.00157    0.07853

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985166   -0.027415    9.987971    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002592    1.992196    9.965770    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.974143    1.999720   11.966991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981629   -0.013040   11.969365    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970552    0.004393   14.048893    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978726    2.005577   14.041321    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978209    2.004767   16.057761    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.984231   -0.013009   16.074062    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984322    0.000853   18.004685    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.959869    2.006357   18.024921    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987471    4.036948    9.866214    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.983826    6.034396    9.963980    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988764    6.021974   11.976566    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985521    4.022302   11.964473    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.969802    4.005520   14.036966    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.977596    6.014876   14.038902    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988846    6.015912   16.074992    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981203    4.024048   16.074442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984315    4.010299   18.001673    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.989588    6.015363   18.027126    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001749    0.003504    9.959438    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974923    1.993495    9.956853    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.011899    2.003689   11.979692    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.992808   -0.006817   11.979572    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.016412    0.000667   14.033935    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999221    2.005696   14.043225    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.011272    2.002683   16.075347    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.993843   -0.003155   16.061726    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003550   -0.030162   18.023152    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.015834    2.006531   18.035092    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001923    4.008674    9.964326    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.993281    6.034454    9.977096    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.997654    6.015954   11.959847    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.991012    4.014776   11.974956    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015805    4.011805   14.045869    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.996922    6.014611   14.040730    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999722    6.019601   16.067943    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.997028    4.013516   16.061554    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.003739    4.040870   18.023458    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.987005    6.014694   18.009526    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:47:32  -118.413030  -2.11
iter:   2 10:48:30  -149.429439  -1.39  -1.93
iter:   3 10:49:29  -117.432711  -1.98  -1.47
iter:   4 10:50:27  -114.695551  -2.46  -2.11
iter:   5 10:51:25  -114.602241  -3.39  -2.61
iter:   6 10:52:22  -114.557785c -3.44  -2.75
iter:   7 10:53:20  -114.554359c -4.46  -3.00
iter:   8 10:54:18  -114.544977c -4.55  -3.02
iter:   9 10:55:17  -114.539576c -4.59  -3.16
iter:  10 10:56:16  -114.537992c -5.21  -3.34
iter:  11 10:57:13  -114.537001c -5.19  -3.43
iter:  12 10:58:11  -114.535969c -5.47  -3.65
iter:  13 10:59:09  -114.535215c -5.81  -3.89
iter:  14 11:00:07  -114.535315c -6.22  -3.67
iter:  15 11:01:05  -114.535098c -6.21  -3.95
iter:  16 11:02:05  -114.535359c -6.27  -3.95
iter:  17 11:03:05  -114.535321c -6.83  -4.34c
iter:  18 11:04:04  -114.535472c -7.02  -4.35c
iter:  19 11:05:05  -114.535512c -7.07  -4.47c
iter:  20 11:06:04  -114.535422c -7.25  -4.54c
iter:  21 11:07:05  -114.535511c -7.65c -4.78c

Converged after 21 iterations.

Dipole moment: (-0.773158, 3.737621, 0.032229) |e|*Ang

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

Kinetic:       -187.864723
Potential:      +20.080093
External:        +0.000000
XC:             +57.345894
Entropy (-ST):   -2.169190
Local:           -3.012180
--------------------------
Free energy:   -115.620105
Extrapolated:  -114.535511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47263    1.40623
  0   299     -0.43598    1.24288
  0   300     -0.39635    1.04967
  0   301     -0.36045    0.87090

  1   298     -0.44623    1.29049
  1   299     -0.43827    1.25365
  1   300     -0.35883    0.86295
  1   301     -0.34348    0.78856


Fermi level: -0.38641

No gap

Forces in eV/Ang:
  0 Pd    0.00176    0.01614   -0.01534
  1 Pd    0.00431   -0.00103   -0.01210
  2 Au    0.00034    0.00353   -0.01581
  3 Pd    0.00191    0.00651    0.00129
  4 Pd    0.00779    0.00010   -0.04523
  5 Au    0.00153    0.01486   -0.04296
  6 Pd   -0.00124   -0.00100   -0.00359
  7 Pd    0.00852   -0.00724    0.00891
  8 Pd    0.00282   -0.00899    0.06737
  9 Pd    0.00920    0.00073    0.05756
 10 Au    0.00360   -0.00892   -0.05871
 11 Pd    0.02192    0.00298   -0.01336
 12 Pd    0.00100   -0.02247   -0.01295
 13 Pd   -0.00772   -0.00646   -0.03910
 14 Pd    0.01042   -0.00506   -0.01653
 15 Au   -0.00555   -0.00497   -0.02494
 16 Pd    0.01398    0.00682   -0.02215
 17 Pd    0.02167   -0.00081    0.00400
 18 Pd    0.00318    0.00655    0.07622
 19 Pd   -0.00389   -0.00017    0.06099
 20 Pd   -0.00098   -0.00087    0.01798
 21 Pd   -0.00617   -0.00070   -0.01125
 22 Au    0.00721    0.01567   -0.04036
 23 Pd    0.00035    0.00983    0.00246
 24 Pd   -0.00994    0.00154   -0.00879
 25 Pd   -0.00316    0.01115   -0.03021
 26 Au    0.00787    0.01423    0.05291
 27 Pd   -0.00758    0.01038    0.00923
 28 Pd    0.00023    0.00431    0.06478
 29 Pd   -0.01588    0.00093    0.05460
 30 Pd   -0.00030   -0.00159    0.00002
 31 Pd   -0.02526   -0.00130   -0.01822
 32 Au   -0.00256    0.00098   -0.03634
 33 Pd    0.00155   -0.00116   -0.04064
 34 Pd   -0.00993   -0.01912   -0.02802
 35 Au    0.01213   -0.00208   -0.04015
 36 Pd   -0.01856   -0.00639    0.00307
 37 Pd   -0.02200   -0.01995    0.00552
 38 Pd   -0.00002   -0.00678    0.04869
 39 Pd    0.00643   -0.00036    0.07290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984625   -0.028903    9.980200    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003154    1.990649    9.957691    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.974457    2.004028   11.957726    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.981518   -0.012184   11.968603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970671    0.005411   14.048434    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.979259    2.007584   14.038570    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978080    2.004610   16.061319    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.985900   -0.014072   16.080992    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983709   -0.000338   18.015924    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.955986    2.006598   18.035808    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987690    4.037900    9.835840    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.985249    6.037355    9.952792    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989019    6.016215   11.972284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981080    4.021225   11.953842    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970225    4.003629   14.037355    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.976905    6.013862   14.038079    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.990971    6.016605   16.078353    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.983991    4.024038   16.080649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983762    4.011171   18.013551    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987963    6.015197   18.041475    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.002292    0.004160    9.952264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974266    1.992195    9.945680    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.012462    2.005750   11.975616    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.992786   -0.006799   11.978391    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015987    0.000853   14.035940    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999533    2.007195   14.043407    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.011773    2.004067   16.089788    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.992673   -0.002179   16.069039    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.004695   -0.033996   18.035554    ( 0.0000,  0.0000,  0.0000)
  29 Pd     1.018869    2.006823   18.048906    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002600    4.008045    9.956185    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.991605    6.036761    9.967967    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.996855    6.015564   11.954284    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.994483    4.015527   11.963597    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.015289    4.009529   14.046948    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.998021    6.013925   14.038196    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997298    6.019312   16.071686    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.994598    4.011160   16.068213    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.004872    4.044316   18.033577    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.989008    6.014373   18.021677    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:08:35  -115.523426  -2.45
iter:   2 11:09:35  -115.638419  -2.28  -2.16
iter:   3 11:10:34  -116.575229  -2.69  -2.27
iter:   4 11:11:33  -114.577282  -3.27  -2.04
iter:   5 11:12:32  -114.554989  -4.39  -2.94
iter:   6 11:13:30  -114.547103c -4.46  -3.12
iter:   7 11:14:26  -114.543587c -4.65  -3.26
iter:   8 11:15:31  -114.542810c -5.17  -3.52
iter:   9 11:16:30  -114.542773c -5.81  -3.57
iter:  10 11:17:31  -114.542649c -5.57  -3.66
iter:  11 11:18:32  -114.543404c -5.74  -3.52
iter:  12 11:19:32  -114.542715c -6.42  -3.91
iter:  13 11:20:32  -114.542261c -6.03  -4.08c
iter:  14 11:21:33  -114.542298c -6.67  -4.30c
iter:  15 11:22:33  -114.542235c -6.67  -4.39c
iter:  16 11:23:32  -114.542242c -7.23  -4.54c
iter:  17 11:24:30  -114.542318c -7.36  -4.66c
iter:  18 11:25:29  -114.542169c -7.58c -4.68c

Converged after 18 iterations.

Dipole moment: (-0.729584, 3.910794, 0.034726) |e|*Ang

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

Kinetic:       -192.743040
Potential:      +24.163138
External:        +0.000000
XC:             +58.152681
Entropy (-ST):   -2.171207
Local:           -3.029345
--------------------------
Free energy:   -115.627772
Extrapolated:  -114.542169

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47646    1.41017
  0   299     -0.43796    1.23863
  0   300     -0.39899    1.04847
  0   301     -0.36192    0.86400

  1   298     -0.44428    1.26822
  1   299     -0.43882    1.24267
  1   300     -0.36460    0.87716
  1   301     -0.34807    0.79674


Fermi level: -0.38929

No gap

Forces in eV/Ang:
  0 Pd    0.00335    0.01846    0.01156
  1 Pd    0.00473   -0.00259   -0.00504
  2 Au   -0.01195   -0.01663   -0.00888
  3 Pd   -0.00673   -0.00093   -0.01514
  4 Pd    0.00728    0.00338   -0.04773
  5 Au    0.00794    0.00123   -0.01219
  6 Pd    0.00606   -0.00172    0.00397
  7 Pd    0.00059    0.00780   -0.00139
  8 Pd    0.00650   -0.00705    0.03937
  9 Pd    0.01441   -0.00103    0.03871
 10 Au    0.00349   -0.00548    0.00888
 11 Pd    0.01538   -0.00091    0.01223
 12 Pd    0.00408   -0.00093   -0.03892
 13 Pd    0.00753    0.01031   -0.03475
 14 Pd    0.00245    0.00207   -0.01374
 15 Au   -0.00027   -0.00948   -0.03056
 16 Pd   -0.00539   -0.00318   -0.01637
 17 Pd   -0.00153   -0.00121    0.00291
 18 Pd    0.00693    0.00779    0.03886
 19 Pd   -0.00273   -0.00190    0.02854
 20 Pd   -0.00289    0.00148    0.03372
 21 Pd   -0.00367   -0.00226    0.00871
 22 Au    0.01277    0.00717   -0.03859
 23 Pd    0.00982    0.01527   -0.01008
 24 Pd   -0.00480    0.01471   -0.00847
 25 Pd   -0.01163    0.00370   -0.03031
 26 Au   -0.00461   -0.00910    0.00111
 27 Pd   -0.00073   -0.00402   -0.00748
 28 Pd   -0.00400    0.00941    0.04435
 29 Pd   -0.01687   -0.00128    0.03305
 30 Pd   -0.00436    0.00069    0.00750
 31 Pd   -0.01719   -0.00366   -0.00215
 32 Au   -0.00494   -0.00756   -0.01946
 33 Pd   -0.00743   -0.00094   -0.02614
 34 Pd   -0.00016   -0.00745   -0.04226
 35 Au    0.00095   -0.01051   -0.01597
 36 Pd    0.00555   -0.00353    0.00805
 37 Pd    0.00243    0.00981   -0.00651
 38 Pd   -0.00467   -0.00667    0.04543
 39 Pd    0.00385   -0.00172    0.03492

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.628    16.628   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.745    89.745   1.3% ||
Hamiltonian:                                11.555     0.068   0.0% |
 Atomic:                                     1.720     0.839   0.0% |
  XC Correction:                             0.881     0.881   0.0% |
 Calculate atomic Hamiltonians:              6.518     6.518   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.195     3.195   0.0% |
LCAO initialization:                        82.266     0.444   0.0% |
 LCAO eigensolver:                           7.189     0.002   0.0% |
  Calculate projections:                     0.066     0.066   0.0% |
  DenseAtomicCorrection:                     0.062     0.062   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.419     0.419   0.0% |
  Potential matrix:                          6.589     6.589   0.1% |
  Sum over cells:                            0.046     0.046   0.0% |
 LCAO to grid:                              72.682    72.682   1.0% |
 Set positions (LCAO WFS):                   1.951     0.442   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.067     1.067   0.0% |
  ST tci:                                    0.345     0.345   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.686     0.686   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                6896.538   216.333   3.0% ||
 Davidson:                                5920.979  1212.101  17.0% |------|
  Apply H:                                 487.198   476.388   6.7% |--|
   HMM T:                                   10.810    10.810   0.2% |
  Subspace diag:                           971.974     0.036   0.0% |
   calc_h_matrix:                          679.721   182.272   2.6% ||
    Apply H:                               497.448   486.494   6.8% |--|
     HMM T:                                 10.954    10.954   0.2% |
   diagonalize:                             15.595    15.595   0.2% |
   rotate_psi:                             276.621   276.621   3.9% |-|
  calc. matrices:                         2112.888  1140.105  16.0% |-----|
   Apply H:                                972.783   951.140  13.3% |----|
    HMM T:                                  21.643    21.643   0.3% |
  diagonalize:                             570.087   570.087   8.0% |--|
  rotate_psi:                              566.732   566.732   7.9% |--|
 Density:                                  457.164     0.007   0.0% |
  Atomic density matrices:                   1.439     1.439   0.0% |
  Mix:                                     177.114   177.114   2.5% ||
  Multipole moments:                         0.117     0.117   0.0% |
  Pseudo density:                          278.487   278.481   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              280.313     1.519   0.0% |
  Atomic:                                   48.822    28.614   0.4% |
   XC Correction:                           20.208    20.208   0.3% |
  Calculate atomic Hamiltonians:           156.711   156.711   2.2% ||
  Communicate:                               0.054     0.054   0.0% |
  Poisson:                                   1.086     1.086   0.0% |
  XC 3D grid:                               72.122    72.122   1.0% |
 Orthonormalize:                            21.748     0.003   0.0% |
  calc_s_matrix:                             3.807     3.807   0.1% |
  inverse-cholesky:                          0.304     0.304   0.0% |
  projections:                              11.735    11.735   0.2% |
  rotate_psi_s:                              5.899     5.899   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.502    33.502   0.5% |
-------------------------------------------------------------------
Total:                                              7130.952 100.0%

Memory usage: 1005.92 MiB
Date: Mon Mar 27 11:25:48 2023
