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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 08:55:23 2023
Arch:   x86_64
Pid:    74192
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: -8145073.452994

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: 181.82 MiB
  Calculator: 499.86 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: 430.73 MiB
      Arrays psit_nG: 196.88 MiB
      Eigensolver: 220.13 MiB
      Projections: 2.02 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: 459
Number of bands in calculation: 367
Number of valence electrons: 605
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Au Au     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuAu      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 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Pd     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 Pd     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 Pd     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 Au     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 08:57:41  -149.282391
iter:   2 08:58:32  -140.095916  -1.30  -1.21
iter:   3 08:59:20  -152.326328  -1.38  -1.27
iter:   4 09:00:11  -137.462138  -1.27  -1.23
iter:   5 09:01:01  -127.883182  -0.59  -1.33
iter:   6 09:01:50  -119.750416  -1.72  -1.72
iter:   7 09:02:38  -117.018994  -2.07  -1.81
iter:   8 09:03:28  -116.769189  -2.29  -1.86
iter:   9 09:04:18  -119.253168  -2.18  -1.94
iter:  10 09:05:05  -115.536274  -2.45  -1.85
iter:  11 09:05:56  -115.622142  -2.68  -2.12
iter:  12 09:06:45  -115.423528c -2.99  -2.16
iter:  13 09:07:36  -115.327827c -3.33  -2.20
iter:  14 09:08:23  -115.203888c -2.83  -2.27
iter:  15 09:09:14  -115.236693c -3.59  -2.51
iter:  16 09:10:05  -115.200677c -3.89  -2.51
iter:  17 09:10:54  -115.160312c -3.87  -2.61
iter:  18 09:11:43  -115.152463c -3.86  -2.80
iter:  19 09:12:32  -115.150739c -4.18  -3.03
iter:  20 09:13:23  -115.149953c -4.92  -3.17
iter:  21 09:14:08  -115.148713c -4.98  -3.29
iter:  22 09:14:51  -115.147414c -5.01  -3.38
iter:  23 09:15:40  -115.147912c -5.43  -3.65
iter:  24 09:16:30  -115.147325c -5.96  -3.68
iter:  25 09:17:20  -115.147263c -6.21  -3.78
iter:  26 09:18:11  -115.147200c -6.17  -3.93
iter:  27 09:19:01  -115.147189c -6.39  -3.94
iter:  28 09:19:51  -115.147243c -6.32  -4.04c
iter:  29 09:20:41  -115.147291c -7.19  -4.23c
iter:  30 09:21:32  -115.147462c -6.80  -4.34c
iter:  31 09:22:21  -115.147328c -7.26  -4.34c
iter:  32 09:23:11  -115.147406c -7.30  -4.37c
iter:  33 09:24:00  -115.147407c -7.62c -4.75c

Converged after 33 iterations.

Dipole moment: (-3.801916, -0.018549, 0.000862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -182.002782
Potential:      +10.254973
External:        +0.000000
XC:             +60.909560
Entropy (-ST):   -2.282942
Local:           -3.167686
--------------------------
Free energy:   -116.288878
Extrapolated:  -115.147407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.51229    1.48573
  0   301     -0.46996    1.30841
  0   302     -0.43708    1.15319
  0   303     -0.40165    0.97726

  1   300     -0.43485    1.14227
  1   301     -0.41736    1.05577
  1   302     -0.40930    1.01550
  1   303     -0.40304    0.98419


Fermi level: -0.40620

No gap

Forces in eV/Ang:
  0 Pd   -0.12274   -0.00237    0.12055
  1 Pd    0.07247   -0.07997   -0.04860
  2 Pd   -0.23777   -0.17186    0.01286
  3 Au    0.01754   -0.00452   -0.13163
  4 Pd    0.00264    0.00296    0.01147
  5 Pd   -0.00558   -0.12949    0.13765
  6 Au   -0.00104   -0.21859   -0.06050
  7 Pd    0.14522   -0.12823    0.11740
  8 Pd   -0.00484   -0.13029   -0.12421
  9 Pd    0.20807   -0.07888   -0.08200
 10 Au   -0.16923    0.00666   -0.47386
 11 Pd    0.06401    0.07600   -0.07417
 12 Pd   -0.11651    0.17700   -0.09856
 13 Au    0.05535    0.00285   -0.12071
 14 Pd    0.01814   -0.01205   -0.00053
 15 Pd   -0.15522    0.13745    0.28369
 16 Pd    0.12507    0.16876    0.08459
 17 Pd    0.17399    0.11756    0.12450
 18 Au   -0.00344    0.17936    0.47453
 19 Pd    0.06832    0.08026   -0.18440
 20 Pd    0.11647    0.00586    0.09722
 21 Pd   -0.08334   -0.08346    0.18015
 22 Pd    0.24192   -0.14174   -0.21024
 23 Pd   -0.01723    0.11234   -0.19337
 24 Pd   -0.00931    0.14903    0.14261
 25 Pd    0.01590   -0.13434   -0.14233
 26 Pd    0.00231   -0.13406    0.20800
 27 Pd   -0.13842   -0.01274    0.20075
 28 Pd    0.00129    0.00690   -0.23050
 29 Pd   -0.19830   -0.07594   -0.04583
 30 Pd    0.12567   -0.00290    0.06992
 31 Pd   -0.08328    0.08603    0.15218
 32 Pd    0.13481    0.13642   -0.32373
 33 Pd   -0.04745   -0.11179   -0.21138
 34 Au   -0.00884   -0.17877    0.17249
 35 Au    0.18732    0.17590   -0.00309
 36 Pd   -0.10728    0.13158    0.32631
 37 Pd   -0.18122    0.00535    0.20415
 38 Pd   -0.00042   -0.00955   -0.20864
 39 Pd   -0.07371    0.08335   -0.14826

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.975935   -0.000237   10.012055    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000904    1.997450    9.995140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964432    1.988261   12.006733    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.995411   -0.000452   11.992284    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988473    0.000296   14.012042    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993099    1.992499   14.024660    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988105    1.983588   16.010293    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008179   -0.012823   16.028082    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987725   -0.013029   18.009369    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014464    1.997559   18.013590    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.971287    4.011561    9.952614    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000058    6.023943    9.992583    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976558    6.034042   11.995591    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.999191    4.011179   11.993377    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990023    4.009690   14.010842    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978135    6.030087   14.039264    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000716    6.033218   16.024801    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011056    4.022651   16.028792    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987866    4.028830   18.069242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000488    6.024368   18.003350    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.010751    0.000586   10.009722    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974428    1.997101   10.018015    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.023296    1.991273   11.984423    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981039    0.011234   11.986110    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998173    0.014903   14.025155    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984351    1.992013   13.996662    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999334    1.992042   16.037142    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.968920   -0.001274   16.036418    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999232    0.000690   17.998740    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.962932    1.997853   18.017207    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.011671    4.010605   10.006992    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974434    6.024945   10.015218    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.012585    6.029984   11.973074    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.978017    3.999716   11.984309    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.998220    3.993018   14.028144    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.001494    6.033932   14.010586    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.988376    6.029500   16.048974    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.964640    4.011430   16.036757    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999062    4.009939   18.000925    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.975391    6.024677   18.006964    ( 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 09:25:20  -120.008836  -1.63
iter:   2 09:26:11  -143.302175  -1.39  -1.89
iter:   3 09:27:02  -117.460909  -1.87  -1.52
iter:   4 09:27:52  -115.632757  -2.40  -2.08
iter:   5 09:28:42  -115.444995  -3.15  -2.43
iter:   6 09:29:33  -115.455670c -3.44  -2.53
iter:   7 09:30:23  -115.299053c -3.49  -2.52
iter:   8 09:31:13  -115.288861c -4.33  -2.87
iter:   9 09:32:04  -115.279283c -3.90  -2.94
iter:  10 09:32:55  -115.279166c -4.43  -3.14
iter:  11 09:33:45  -115.277096c -5.14  -3.22
iter:  12 09:34:36  -115.275610c -4.78  -3.28
iter:  13 09:35:27  -115.284223c -5.14  -3.41
iter:  14 09:36:17  -115.276249c -5.05  -3.18
iter:  15 09:37:08  -115.275897c -5.41  -3.53
iter:  16 09:37:59  -115.275698c -5.57  -3.77
iter:  17 09:38:49  -115.275653c -5.62  -3.89
iter:  18 09:39:39  -115.275422c -6.31  -3.95
iter:  19 09:40:28  -115.275250c -6.51  -4.13c
iter:  20 09:41:19  -115.275496c -6.86  -4.23c
iter:  21 09:42:09  -115.275240c -6.61  -4.12c
iter:  22 09:43:00  -115.275241c -7.04  -4.44c
iter:  23 09:43:50  -115.275267c -7.28  -4.51c
iter:  24 09:44:40  -115.275294c -7.44c -4.62c

Converged after 24 iterations.

Dipole moment: (-3.933417, -0.029154, 0.001606) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -184.911716
Potential:      +12.829959
External:        +0.000000
XC:             +61.123127
Entropy (-ST):   -2.293045
Local:           -3.170142
--------------------------
Free energy:   -116.421816
Extrapolated:  -115.275294

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50786    1.45923
  0   301     -0.47106    1.30256
  0   302     -0.43951    1.15336
  0   303     -0.40316    0.97284

  1   300     -0.43736    1.14284
  1   301     -0.41681    1.04107
  1   302     -0.40195    0.96677
  1   303     -0.39896    0.95185


Fermi level: -0.40859

No gap

Forces in eV/Ang:
  0 Pd   -0.06198    0.00765   -0.00785
  1 Pd    0.00075   -0.01556   -0.02060
  2 Pd    0.01589    0.04174   -0.03775
  3 Au    0.03374    0.00346    0.02518
  4 Pd    0.02000    0.00978   -0.00530
  5 Pd    0.01200   -0.03423   -0.00525
  6 Au   -0.01365    0.09508    0.11856
  7 Pd    0.03418    0.01321    0.03789
  8 Pd    0.00275   -0.04957   -0.02424
  9 Pd    0.04374   -0.01898   -0.05005
 10 Au   -0.03814   -0.00442   -0.23324
 11 Pd   -0.00407    0.01499   -0.07536
 12 Pd    0.00978   -0.04128   -0.09075
 13 Au   -0.05302    0.00147   -0.03104
 14 Pd   -0.00245   -0.01583    0.01957
 15 Pd    0.02451    0.01576   -0.00173
 16 Pd   -0.01844   -0.03273    0.07152
 17 Pd   -0.07801   -0.02650    0.09942
 18 Au    0.00115    0.01174    0.17505
 19 Pd    0.01751    0.03904    0.00279
 20 Pd    0.05418    0.01365   -0.07364
 21 Pd   -0.01817   -0.04408   -0.03468
 22 Pd   -0.01289   -0.02390   -0.01444
 23 Pd   -0.03124   -0.02024    0.00418
 24 Pd    0.00179   -0.00154    0.01576
 25 Pd    0.00139   -0.03525    0.01745
 26 Pd    0.01018   -0.04032    0.02416
 27 Pd   -0.03551   -0.00980    0.03018
 28 Pd   -0.00314    0.00781    0.02064
 29 Pd   -0.03969   -0.01639    0.00901
 30 Pd    0.06102   -0.01319   -0.02071
 31 Pd   -0.01810    0.04772    0.00722
 32 Pd    0.02960    0.00393    0.06544
 33 Pd    0.01842    0.03218   -0.00499
 34 Au    0.03658    0.05446   -0.02068
 35 Au   -0.07655   -0.01970    0.02158
 36 Pd    0.04824    0.01523   -0.02352
 37 Pd    0.06288    0.00292    0.06387
 38 Pd   -0.00456   -0.01072   -0.03574
 39 Pd   -0.02105    0.04089   -0.03938

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.967836    0.000573   10.012507    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001773    1.994883    9.992364    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963583    1.990950   12.002752    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999284   -0.000124   11.993602    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990685    0.001396   14.011587    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994348    1.987355   14.025583    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.986604    1.991591   16.022576    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.013488   -0.012774   16.033494    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987973   -0.019855   18.005373    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.021499    1.994630   18.007236    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.965285    4.011150    9.922006    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000309    6.026405    9.983551    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976359    6.031460   11.984615    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994006    4.011371   11.988677    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989953    4.007831   14.012972    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979124    6.033301   14.042158    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000063    6.031479   16.033526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004432    4.021035   16.040997    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987954    4.032061   18.093505    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003142    6.029502   18.001651    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.017930    0.002140   10.002740    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.971539    1.991383   10.016188    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.024518    1.987125   11.980563    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977441    0.010246   11.984465    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998267    0.016354   14.028425    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984676    1.986705   13.997020    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000471    1.986184   16.042040    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.963540   -0.002481   16.041893    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998904    0.001617   17.998488    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.956445    1.995239   18.017692    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.019697    4.009134   10.005491    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971553    6.031089   10.017660    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.017281    6.031896   11.976700    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.979512    4.002014   11.981467    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.002116    3.997020   14.027761    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.995174    6.033693   14.012907    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.992475    6.032592   16.049952    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.969534    4.011806   16.045946    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998559    4.008665   17.994757    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.972292    6.030046   18.001055    ( 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 09:45:57  -116.564474  -2.59
iter:   2 09:46:49  -132.415808  -1.78  -2.14
iter:   3 09:47:40  -116.528807  -2.31  -1.64
iter:   4 09:48:30  -115.350473  -2.83  -2.26
iter:   5 09:49:21  -115.311235  -3.64  -2.85
iter:   6 09:50:11  -115.316224c -4.20  -3.04
iter:   7 09:51:02  -115.298409c -4.83  -3.01
iter:   8 09:51:52  -115.296831c -4.81  -3.35
iter:   9 09:52:44  -115.295820c -5.10  -3.47
iter:  10 09:53:34  -115.295415c -5.77  -3.64
iter:  11 09:54:25  -115.295089c -5.66  -3.73
iter:  12 09:55:17  -115.294985c -5.90  -3.92
iter:  13 09:56:08  -115.296212c -6.03  -3.96
iter:  14 09:57:00  -115.294976c -6.29  -3.72
iter:  15 09:57:50  -115.294973c -6.48  -4.09c
iter:  16 09:58:42  -115.294998c -6.67  -4.33c
iter:  17 09:59:33  -115.294953c -6.98  -4.37c
iter:  18 10:00:21  -115.294914c -7.26  -4.44c
iter:  19 10:01:12  -115.294810c -7.16  -4.57c
iter:  20 10:02:03  -115.294886c -7.70c -4.73c

Converged after 20 iterations.

Dipole moment: (-3.909330, 0.097247, 0.001227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -186.668990
Potential:      +14.269775
External:        +0.000000
XC:             +61.426013
Entropy (-ST):   -2.292172
Local:           -3.175598
--------------------------
Free energy:   -116.440972
Extrapolated:  -115.294886

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.50873    1.45387
  0   301     -0.47301    1.30133
  0   302     -0.44146    1.15203
  0   303     -0.40502    0.97104

  1   300     -0.43882    1.13915
  1   301     -0.41821    1.03695
  1   302     -0.40121    0.95201
  1   303     -0.39771    0.93460


Fermi level: -0.41081

No gap

Forces in eV/Ang:
  0 Pd   -0.01792    0.01302   -0.00781
  1 Pd   -0.00968   -0.00268   -0.00760
  2 Pd    0.02152    0.04613   -0.04376
  3 Au    0.00612   -0.02087   -0.02510
  4 Pd   -0.00885   -0.00612    0.02670
  5 Pd    0.00798    0.03258    0.01211
  6 Au   -0.01433    0.02884    0.06058
  7 Pd   -0.02689    0.01733   -0.00784
  8 Pd    0.00182   -0.00916    0.00173
  9 Pd    0.00792   -0.01222    0.00777
 10 Au   -0.01946   -0.00961   -0.13621
 11 Pd    0.00980    0.00578   -0.02891
 12 Pd    0.01575   -0.04395   -0.03101
 13 Au   -0.02428    0.00868   -0.04031
 14 Pd   -0.00057    0.00525    0.01323
 15 Pd    0.00597   -0.02646   -0.00675
 16 Pd   -0.01840   -0.03554    0.00750
 17 Pd   -0.02821   -0.00709    0.01165
 18 Au   -0.00494    0.00521    0.13694
 19 Pd    0.02101    0.01718    0.02982
 20 Pd    0.00612   -0.00513   -0.05862
 21 Pd    0.00352   -0.01248   -0.03814
 22 Pd   -0.02992    0.03084    0.02123
 23 Pd    0.00403   -0.01689    0.04656
 24 Pd    0.00314   -0.00394    0.00188
 25 Pd    0.00835    0.00295    0.03477
 26 Pd    0.01331    0.03567   -0.04927
 27 Pd    0.03603    0.01545   -0.02217
 28 Pd   -0.00250   -0.00670    0.06976
 29 Pd   -0.00753   -0.00712    0.03911
 30 Pd    0.02034   -0.00014   -0.00053
 31 Pd   -0.01243    0.01891   -0.02310
 32 Pd   -0.04020   -0.01608    0.02509
 33 Pd    0.04341    0.00465   -0.00790
 34 Au   -0.02700   -0.01617    0.01239
 35 Au    0.03162   -0.00574    0.01815
 36 Pd    0.00329   -0.03125   -0.03610
 37 Pd    0.04396   -0.00725    0.01910
 38 Pd   -0.00078    0.00362   -0.00488
 39 Pd   -0.01509    0.01420    0.01655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.960079    0.002983   10.012329    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001206    1.992617    9.989438    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964900    1.998322   11.994034    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.002346   -0.003198   11.989554    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990483    0.001042   14.015541    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996187    1.988864   14.028829    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.983613    1.998742   16.037871    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.013045   -0.010920   16.035857    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988350   -0.025654   18.002758    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027724    1.990715   18.004607    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.958071    4.009501    9.882074    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002369    6.029068    9.973936    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977918    6.024513   11.973511    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.987944    4.012827   11.979243    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989949    4.007599   14.016110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979538    6.031788   14.044475    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997709    6.026210   16.039752    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997799    4.019878   16.049923    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987215    4.035712   18.130272    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.008200    6.035331   18.004156    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.023352    0.002192    9.990733    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970040    1.985955   10.010548    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.022127    1.988800   11.980457    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.976088    0.007869   11.989519    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998738    0.017475   14.031343    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.986234    1.983532   14.001629    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.003125    1.987769   16.038347    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.965400   -0.000810   16.042627    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998357    0.001110   18.007595    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.950628    1.992292   18.023668    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.027809    4.008332   10.005091    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967601    6.037746   10.016362    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014401    6.031302   11.980318    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.986663    4.003187   11.977394    ( 0.0000,  0.0000,  0.0000)
  34 Au     6.999914    3.995427   14.030603    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.998005    6.033837   14.016885    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994399    6.030240   16.047037    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.977652    4.010920   16.054983    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998176    4.008501   17.989444    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.967880    6.035558   17.999574    ( 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 10:03:20  -115.759510  -2.67
iter:   2 10:04:11  -118.817742  -2.45  -2.37
iter:   3 10:05:02  -115.731497  -2.74  -1.98
iter:   4 10:05:52  -115.326605  -3.57  -2.44
iter:   5 10:06:42  -115.319930  -4.13  -3.09
iter:   6 10:07:35  -115.311765c -4.62  -3.10
iter:   7 10:08:26  -115.310378c -5.03  -3.43
iter:   8 10:09:17  -115.310023c -5.21  -3.55
iter:   9 10:10:07  -115.310471c -5.52  -3.63
iter:  10 10:10:58  -115.309825c -5.80  -3.53
iter:  11 10:11:46  -115.309522c -5.95  -3.79
iter:  12 10:12:36  -115.309371c -6.19  -4.06c
iter:  13 10:13:27  -115.309360c -6.54  -4.00c
iter:  14 10:14:19  -115.309326c -6.67  -4.17c
iter:  15 10:15:10  -115.309415c -6.56  -4.27c
iter:  16 10:16:01  -115.309271c -7.21  -4.36c
iter:  17 10:16:54  -115.309311c -7.16  -4.35c
iter:  18 10:17:43  -115.309278c -7.51c -4.58c

Converged after 18 iterations.

Dipole moment: (-3.774042, 0.322967, 0.001912) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -189.772449
Potential:      +16.825201
External:        +0.000000
XC:             +61.966276
Entropy (-ST):   -2.289442
Local:           -3.183586
--------------------------
Free energy:   -116.453999
Extrapolated:  -115.309278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.51147    1.44923
  0   301     -0.47669    1.30026
  0   302     -0.44519    1.15116
  0   303     -0.40848    0.96875

  1   300     -0.44281    1.13948
  1   301     -0.42198    1.03626
  1   302     -0.40182    0.93556
  1   303     -0.39784    0.91576


Fermi level: -0.41473

No gap

Forces in eV/Ang:
  0 Pd    0.01300    0.00382   -0.00412
  1 Pd   -0.00571    0.00520   -0.01062
  2 Pd    0.01563    0.00642   -0.00614
  3 Au   -0.02911   -0.00007   -0.00868
  4 Pd    0.02359    0.01222   -0.00345
  5 Pd   -0.04261    0.02177   -0.00965
  6 Au    0.00939    0.00545    0.01128
  7 Pd   -0.02290    0.00222   -0.02831
  8 Pd   -0.00049    0.01086    0.02803
  9 Pd   -0.00890    0.00395    0.03697
 10 Au    0.00087    0.00302   -0.03723
 11 Pd    0.00549   -0.00806   -0.01253
 12 Pd    0.01154   -0.01666    0.00262
 13 Au   -0.01073    0.00596   -0.03549
 14 Pd    0.01090   -0.00615   -0.00407
 15 Pd   -0.02010   -0.02301   -0.01584
 16 Pd    0.01155   -0.03507    0.00941
 17 Pd   -0.02011    0.01000   -0.00307
 18 Au    0.00184    0.00516    0.05322
 19 Pd    0.00715   -0.01003    0.02362
 20 Pd   -0.01879   -0.00330   -0.00495
 21 Pd   -0.00018    0.00244   -0.01271
 22 Pd   -0.00660    0.02207    0.01583
 23 Pd    0.01055    0.00792    0.03081
 24 Pd   -0.00764   -0.01325   -0.01373
 25 Pd    0.02422    0.03956   -0.00083
 26 Pd    0.01084    0.01834   -0.01253
 27 Pd    0.01780    0.01235   -0.01015
 28 Pd    0.00574   -0.00461    0.02385
 29 Pd    0.00369    0.00003    0.04262
 30 Pd   -0.00780    0.00532    0.00479
 31 Pd   -0.00508   -0.00501   -0.02300
 32 Pd   -0.02140   -0.02487    0.00506
 33 Pd    0.01903   -0.00621    0.00178
 34 Au    0.00146   -0.00258   -0.01310
 35 Au    0.02756   -0.03329   -0.01375
 36 Pd   -0.01240   -0.00886   -0.01651
 37 Pd    0.01600   -0.00049   -0.00164
 38 Pd    0.00146    0.00588    0.01802
 39 Pd   -0.00671   -0.00631    0.03643

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.958744    0.004088   10.011941    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000567    1.992336    9.986948    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.966841    2.000905   11.990860    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.999823   -0.003742   11.987761    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993934    0.002774   14.015775    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991172    1.990976   14.028472    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984002    2.002062   16.044418    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.011034   -0.010378   16.033667    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988398   -0.026674   18.005108    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.029189    1.989891   18.007743    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.955583    4.009514    9.863666    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003584    6.029028    9.968775    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979592    6.020693   11.969682    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.984500    4.013924   11.971839    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991380    4.006407   14.016558    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977023    6.029176   14.043608    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998766    6.020442   16.043808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992862    4.020782   16.053518    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.987327    4.037821   18.149038    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010640    6.036120   18.007268    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.023312    0.002052    9.986623    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.969141    1.984141   10.007634    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.021234    1.991149   11.981638    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.976555    0.008374   11.994063    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.997836    0.016344   14.030811    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.989779    1.987044   14.002342    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.005259    1.989315   16.037054    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.967009    0.000903   16.042590    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998946    0.000580   18.012219    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.948665    1.991198   18.030446    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.029883    4.008610   10.005436    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.965591    6.039536   10.013669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011999    6.028389   11.982037    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.990754    4.002910   11.976155    ( 0.0000,  0.0000,  0.0000)
  34 Au     7.000370    3.995341   14.029514    ( 0.0000,  0.0000,  0.0000)
  35 Au     1.001196    6.029614   14.016256    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.993780    6.029296   16.044775    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982018    4.010758   16.058319    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.998204    4.009004   17.989505    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.965539    6.036818   18.002881    ( 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 10:18:58  -115.439381  -3.20
iter:   2 10:19:49  -117.007909  -2.90  -2.64
iter:   3 10:21:00  -115.387374  -3.19  -2.12
iter:   4 10:21:53  -115.317673  -4.15  -2.82
iter:   5 10:22:43  -115.315954c -4.84  -3.42
iter:   6 10:23:32  -115.314709c -5.21  -3.42
iter:   7 10:24:16  -115.313846c -5.47  -3.69
iter:   8 10:25:07  -115.313729c -5.95  -3.84
iter:   9 10:25:59  -115.314223c -6.17  -3.92
iter:  10 10:26:48  -115.313649c -6.32  -3.89
iter:  11 10:27:38  -115.313722c -6.39  -3.93
iter:  12 10:28:29  -115.313702c -6.92  -4.34c
iter:  13 10:29:18  -115.313658c -7.05  -4.44c
iter:  14 10:30:06  -115.313604c -6.93  -4.57c
iter:  15 10:30:57  -115.313600c -7.62c -4.75c

Converged after 15 iterations.

Dipole moment: (-3.668752, 0.216760, 0.001986) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8145073.452994)

Kinetic:       -192.069309
Potential:      +18.756251
External:        +0.000000
XC:             +62.326054
Entropy (-ST):   -2.288134
Local:           -3.182529
--------------------------
Free energy:   -116.457667
Extrapolated:  -115.313600

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   300     -0.51341    1.44803
  0   301     -0.47919    1.30147
  0   302     -0.44768    1.15241
  0   303     -0.41079    0.96915

  1   300     -0.44526    1.14057
  1   301     -0.42509    1.04059
  1   302     -0.40302    0.93039
  1   303     -0.39838    0.90735


Fermi level: -0.41696

No gap

Forces in eV/Ang:
  0 Pd    0.00672   -0.00288   -0.00757
  1 Pd   -0.00112    0.00397   -0.01684
  2 Pd   -0.00403    0.00335   -0.01398
  3 Au   -0.00221    0.00087   -0.00857
  4 Pd   -0.00878   -0.00576    0.00499
  5 Pd   -0.00458    0.02071   -0.00839
  6 Au    0.00204   -0.00604    0.01166
  7 Pd   -0.00571   -0.00051   -0.00677
  8 Pd    0.00183    0.00780    0.02158
  9 Pd   -0.00444    0.00403    0.02891
 10 Au   -0.00105    0.00422    0.00446
 11 Pd    0.00171   -0.00270   -0.01375
 12 Pd   -0.00867   -0.00103   -0.00474
 13 Au   -0.00130   -0.00493   -0.01683
 14 Pd    0.00939   -0.00444   -0.01017
 15 Pd   -0.01187   -0.01556   -0.01311
 16 Pd   -0.00145   -0.00258    0.00982
 17 Pd    0.01075   -0.00060   -0.00340
 18 Au   -0.00069   -0.00090    0.01284
 19 Pd    0.00481   -0.00553    0.01662
 20 Pd   -0.01668   -0.00142    0.01934
 21 Pd   -0.00008    0.00397    0.00088
 22 Pd   -0.00453    0.00204    0.00687
 23 Pd    0.00578    0.00130    0.00759
 24 Pd   -0.00173   -0.00301   -0.01241
 25 Pd    0.01582    0.01845   -0.00259
 26 Pd   -0.00672    0.00817   -0.00432
 27 Pd    0.01506   -0.00554   -0.01546
 28 Pd   -0.00177   -0.00261   -0.00351
 29 Pd    0.00803    0.00543    0.02723
 30 Pd   -0.00588    0.00194   -0.00453
 31 Pd    0.00013   -0.00418   -0.00670
 32 Pd   -0.00299   -0.00036   -0.00776
 33 Pd    0.01391   -0.00662   -0.01922
 34 Au   -0.01597   -0.00891   -0.00344
 35 Au    0.02532    0.00159   -0.00484
 36 Pd   -0.00456    0.00082   -0.00681
 37 Pd    0.00094    0.00183    0.00781
 38 Pd    0.00039    0.00442    0.01498
 39 Pd   -0.00230   -0.00801    0.02390

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.630    18.630   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     85.705    85.705   1.5% ||
Hamiltonian:                                15.411     0.090   0.0% |
 Atomic:                                     4.848     4.118   0.1% |
  XC Correction:                             0.730     0.730   0.0% |
 Calculate atomic Hamiltonians:              7.210     7.210   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 3.188     3.188   0.1% |
LCAO initialization:                        78.135     0.399   0.0% |
 LCAO eigensolver:                           6.433     0.002   0.0% |
  Calculate projections:                     0.033     0.033   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           0.320     0.320   0.0% |
  Potential matrix:                          5.994     5.994   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              69.899    69.899   1.2% |
 Set positions (LCAO WFS):                   1.405     0.273   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.813     0.813   0.0% |
  ST tci:                                    0.245     0.245   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.655     0.655   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5520.515   396.854   6.9% |--|
 Davidson:                                4408.552   880.067  15.3% |-----|
  Apply H:                                 461.289   451.483   7.8% |--|
   HMM T:                                    9.806     9.806   0.2% |
  Subspace diag:                           765.739     0.039   0.0% |
   calc_h_matrix:                          580.857   113.258   2.0% ||
    Apply H:                               467.599   456.532   7.9% |--|
     HMM T:                                 11.067    11.067   0.2% |
   diagonalize:                             16.033    16.033   0.3% |
   rotate_psi:                             168.810   168.810   2.9% ||
  calc. matrices:                         1636.805   702.891  12.2% |----|
   Apply H:                                933.914   913.327  15.9% |-----|
    HMM T:                                  20.587    20.587   0.4% |
  diagonalize:                             349.306   349.306   6.1% |-|
  rotate_psi:                              315.345   315.345   5.5% |-|
 Density:                                  446.754     0.008   0.0% |
  Atomic density matrices:                   1.533     1.533   0.0% |
  Mix:                                     180.668   180.668   3.1% ||
  Multipole moments:                         0.089     0.089   0.0% |
  Pseudo density:                          264.456   264.448   4.6% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              250.986     1.569   0.0% |
  Atomic:                                   39.279    23.745   0.4% |
   XC Correction:                           15.534    15.534   0.3% |
  Calculate atomic Hamiltonians:           145.199   145.199   2.5% ||
  Communicate:                               0.062     0.062   0.0% |
  Poisson:                                   1.032     1.032   0.0% |
  XC 3D grid:                               63.845    63.845   1.1% |
 Orthonormalize:                            17.369     0.003   0.0% |
  calc_s_matrix:                             2.271     2.271   0.0% |
  inverse-cholesky:                          0.843     0.843   0.0% |
  projections:                              10.381    10.381   0.2% |
  rotate_psi_s:                              3.871     3.871   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.377    32.377   0.6% |
-------------------------------------------------------------------
Total:                                              5751.460 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 10:31:14 2023
