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

User:   lacmarco@node057.cluster
Date:   Mon Mar 27 08:05:46 2023
Arch:   x86_64
Pid:    1361
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: 182.48 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:08:38  -149.761807
iter:   2 08:09:43  -139.730533  -1.27  -1.20
iter:   3 08:10:42  -137.648667  -1.52  -1.27
iter:   4 08:11:17  -172.122720  -0.84  -1.29
iter:   5 08:11:50  -136.322702  -0.65  -1.23
iter:   6 08:12:25  -122.047741  -1.67  -1.68
iter:   7 08:12:59  -117.631115  -1.67  -1.79
iter:   8 08:13:34  -118.374047  -2.27  -1.82
iter:   9 08:14:08  -115.924521  -2.11  -1.90
iter:  10 08:14:43  -115.614110  -2.58  -2.07
iter:  11 08:15:18  -115.588385  -2.73  -2.13
iter:  12 08:15:52  -115.397424c -3.30  -2.20
iter:  13 08:16:27  -115.363365c -3.23  -2.27
iter:  14 08:17:01  -115.261085c -3.25  -2.38
iter:  15 08:17:36  -115.170532c -3.22  -2.49
iter:  16 08:18:10  -115.151475c -3.77  -2.77
iter:  17 08:18:45  -115.173780c -4.20  -2.96
iter:  18 08:19:20  -115.145974c -4.34  -2.84
iter:  19 08:19:54  -115.144463c -4.51  -3.12
iter:  20 08:20:29  -115.144085c -5.14  -3.24
iter:  21 08:21:03  -115.143317c -5.36  -3.25
iter:  22 08:21:38  -115.142996c -5.32  -3.33
iter:  23 08:22:12  -115.142640c -5.51  -3.40
iter:  24 08:22:47  -115.142758c -5.56  -3.62
iter:  25 08:23:22  -115.142737c -6.04  -3.89
iter:  26 08:23:57  -115.142706c -6.56  -3.96
iter:  27 08:24:32  -115.142623c -6.68  -4.08c
iter:  28 08:25:06  -115.142570c -6.53  -4.26c
iter:  29 08:25:41  -115.142585c -6.86  -4.34c
iter:  30 08:26:16  -115.142578c -7.34  -4.42c
iter:  31 08:26:50  -115.142592c -7.52c -4.51c

Converged after 31 iterations.

Dipole moment: (-4.570939, -0.131971, -0.000561) |e|*Ang

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

Kinetic:       -186.018851
Potential:      +16.481950
External:        +0.000000
XC:             +58.412179
Entropy (-ST):   -2.231777
Local:           -2.901981
--------------------------
Free energy:   -116.258480
Extrapolated:  -115.142592

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49323    1.34578
  0   299     -0.48133    1.29238
  0   300     -0.46158    1.19969
  0   301     -0.41408    0.96492

  1   298     -0.43095    1.04921
  1   299     -0.40667    0.92798
  1   300     -0.39104    0.85083
  1   301     -0.37539    0.77538


Fermi level: -0.42110

No gap

Forces in eV/Ang:
  0 Pd   -0.15898   -0.00210    0.15322
  1 Au   -0.18092   -0.18115   -0.68463
  2 Pd   -0.41693   -0.12472   -0.06019
  3 Pd   -0.11590   -0.22943    0.04799
  4 Pd   -0.00209   -0.14040   -0.14745
  5 Au   -0.16525   -0.17265    0.40152
  6 Pd    0.00417    0.12266    0.18688
  7 Pd    0.00196    0.05626    0.05691
  8 Pd    0.13298    0.16622   -0.01706
  9 Pd   -0.00330   -0.00916   -0.21678
 10 Pd   -0.29418    0.00293    0.01317
 11 Au    0.00960    0.18039   -0.48728
 12 Pd   -0.29941    0.12033    0.07762
 13 Au   -0.17256    0.33972    0.08121
 14 Pd   -0.27279    0.14631    0.14668
 15 Pd    0.00171    0.12526    0.13373
 16 Pd    0.11864   -0.12262   -0.21240
 17 Pd    0.00169   -0.04630    0.08235
 18 Pd   -0.00864   -0.17958   -0.15103
 19 Au    0.00132    0.01340    0.31732
 20 Pd    0.14855   -0.13480    0.02022
 21 Pd    0.12685    0.01513    0.11239
 22 Au    0.57105   -0.17559   -0.11647
 23 Pd    0.12110   -0.10571   -0.07910
 24 Pd    0.00297   -0.27657   -0.00277
 25 Pd    0.12874    0.12679   -0.00024
 26 Pd    0.00427    0.12395    0.21523
 27 Au   -0.00195    0.22841   -0.07338
 28 Pd   -0.13312    0.15862   -0.02279
 29 Pd    0.00368    0.13076   -0.09691
 30 Pd    0.27803    0.13028   -0.11696
 31 Pd   -0.00705   -0.01716    0.26920
 32 Pd    0.30065    0.12734    0.07618
 33 Pd    0.12612    0.10866   -0.06756
 34 Pd    0.26890    0.27505    0.28961
 35 Pd   -0.00127   -0.12654   -0.18473
 36 Pd   -0.11418   -0.12128   -0.18612
 37 Pd   -0.00193   -0.17673   -0.06418
 38 Pd    0.00990   -0.17171   -0.15662
 39 Au   -0.00206   -0.18495    0.47267

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.972311   -0.000210   10.015322    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.975565    1.987332    9.931537    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.946516    1.992975   11.999429    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982067   -0.022943   12.010247    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988000   -0.014040   13.996150    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977132    1.988182   14.051048    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988627    2.017713   16.035031    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993853    0.005626   16.022034    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.001508    0.016622   18.020084    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993327    2.004531   18.000112    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.958791    4.011189   10.001317    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994617    6.034382    9.951272    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.958269    6.028376   12.013209    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.976402    4.044867   12.013569    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.960931    4.025527   14.025564    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993828    6.028869   14.024268    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000074    6.004081   15.995103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993826    4.006266   16.024578    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.987345    3.992937   18.006687    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993789    6.017683   18.053522    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.013960   -0.013480   10.002022    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.995447    2.006961   10.011239    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.056210    1.987889   11.993801    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994872   -0.010571   11.997538    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999402   -0.027657   14.010619    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.995636    2.018127   14.010871    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999532    2.017843   16.037866    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982566    0.022841   16.009005    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985792    0.015862   18.019512    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983130    2.018523   18.012100    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.026907    4.023923    9.988304    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982056    6.014627   10.026920    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.029170    6.029077   12.013065    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.995374    4.021762   11.998692    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.025995    4.038401   14.039857    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982635    6.003689   13.992422    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.987687    6.004215   15.997731    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982569    3.993222   16.009925    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000095    3.993724   18.006129    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982556    5.997847   18.069058    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:27:42  -118.711196  -1.49
iter:   2 08:28:17  -127.443717  -1.83  -1.98
iter:   3 08:28:51  -116.242526  -2.29  -1.69
iter:   4 08:29:25  -115.875605  -2.57  -2.23
iter:   5 08:29:59  -115.567057  -2.96  -2.31
iter:   6 08:30:33  -115.458810  -3.30  -2.45
iter:   7 08:31:07  -115.363566c -3.16  -2.58
iter:   8 08:31:42  -115.346915c -3.93  -2.84
iter:   9 08:32:16  -115.342486c -4.52  -2.98
iter:  10 08:32:50  -115.337797c -4.42  -3.06
iter:  11 08:33:24  -115.338316c -4.74  -3.19
iter:  12 08:33:58  -115.338214c -4.90  -3.25
iter:  13 08:34:33  -115.339111c -5.28  -3.36
iter:  14 08:35:07  -115.337371c -5.31  -3.36
iter:  15 08:35:42  -115.336186c -5.11  -3.53
iter:  16 08:36:16  -115.336134c -5.51  -3.75
iter:  17 08:36:51  -115.335960c -6.13  -3.80
iter:  18 08:37:25  -115.335981c -6.25  -3.85
iter:  19 08:37:59  -115.335902c -6.11  -3.91
iter:  20 08:38:33  -115.335846c -6.64  -3.97
iter:  21 08:39:08  -115.335809c -6.66  -4.02c
iter:  22 08:39:42  -115.335794c -6.77  -4.13c
iter:  23 08:40:16  -115.335833c -6.83  -4.23c
iter:  24 08:40:51  -115.335806c -6.88  -4.30c
iter:  25 08:41:25  -115.335834c -7.21  -4.38c
iter:  26 08:42:00  -115.335851c -7.08  -4.39c
iter:  27 08:42:34  -115.335807c -7.24  -4.29c
iter:  28 08:43:08  -115.335814c -7.31  -4.56c
iter:  29 08:43:42  -115.335809c -7.77c -4.66c

Converged after 29 iterations.

Dipole moment: (-2.747609, 1.198882, 0.002384) |e|*Ang

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

Kinetic:       -193.474760
Potential:      +22.904096
External:        +0.000000
XC:             +59.309920
Entropy (-ST):   -2.231789
Local:           -2.959171
--------------------------
Free energy:   -116.451703
Extrapolated:  -115.335809

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50395    1.35626
  0   299     -0.49347    1.30971
  0   300     -0.46413    1.17181
  0   301     -0.42227    0.96422

  1   298     -0.43610    1.03336
  1   299     -0.41126    0.90941
  1   300     -0.39984    0.85314
  1   301     -0.38229    0.76856


Fermi level: -0.42943

No gap

Forces in eV/Ang:
  0 Pd   -0.08184   -0.03512    0.03253
  1 Au   -0.01678   -0.00349   -0.12732
  2 Pd    0.08982    0.03465    0.00801
  3 Pd    0.02596    0.05591   -0.06350
  4 Pd   -0.05932   -0.03837    0.02264
  5 Au    0.07187    0.08434   -0.18014
  6 Pd   -0.03465    0.00443    0.03073
  7 Pd   -0.00881   -0.07969    0.08994
  8 Pd    0.01894    0.01697   -0.04878
  9 Pd   -0.00601    0.00069   -0.05270
 10 Pd   -0.07568    0.02774    0.01687
 11 Au   -0.00918    0.03425   -0.22602
 12 Pd    0.01798    0.00126   -0.03895
 13 Au    0.05962   -0.13031   -0.03571
 14 Pd   -0.00415   -0.00055    0.00959
 15 Pd   -0.01791   -0.00280    0.02353
 16 Pd   -0.05766    0.02499    0.07103
 17 Pd   -0.00966    0.06200    0.03038
 18 Pd   -0.00474   -0.03637   -0.06048
 19 Au   -0.00447   -0.00765    0.16540
 20 Pd    0.05426   -0.06507   -0.00355
 21 Pd    0.09312    0.00691   -0.09428
 22 Au   -0.23408    0.08396    0.02464
 23 Pd    0.03642   -0.05012    0.04522
 24 Pd    0.02146    0.00324    0.00350
 25 Pd    0.02781    0.00509    0.03915
 26 Pd    0.01407    0.00335   -0.03230
 27 Au    0.01860   -0.12059    0.05580
 28 Pd   -0.01994    0.01201   -0.04783
 29 Pd    0.00849    0.05759    0.02262
 30 Pd    0.03510    0.04188    0.03320
 31 Pd    0.00538   -0.00318    0.04278
 32 Pd   -0.02839   -0.02030   -0.03237
 33 Pd    0.01114    0.02440    0.00814
 34 Pd   -0.03440   -0.06116   -0.05253
 35 Pd    0.02121    0.03908    0.07309
 36 Pd    0.05767    0.02900    0.13196
 37 Pd    0.01655    0.05615    0.07319
 38 Pd    0.00496   -0.03111   -0.05855
 39 Au    0.00497   -0.02442    0.10521

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.962644   -0.003674   10.020097    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.972047    1.985115    9.911970    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.951005    1.995081   11.999591    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983412   -0.019837   12.004519    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.982164   -0.019254   13.996843    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.982467    1.994663   14.037546    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985274    2.019417   16.039978    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993010   -0.001602   16.031439    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004741    0.020006   18.015126    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992704    2.004504   17.992703    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.948328    4.013938   10.003106    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993816    6.039606    9.924074    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.956932    6.029745   12.010195    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.980460    4.035610   12.010908    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.957701    4.026987   14.028022    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992090    6.029891   14.027959    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995650    6.005261   15.999867    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992897    4.011864   16.028408    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986791    3.987513   17.999195    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993364    6.017072   18.073019    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.020816   -0.021254   10.001883    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.005887    2.007794   10.003161    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.039176    1.994301   11.995011    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.999696   -0.016578   12.001151    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.001536   -0.030203   14.010933    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999694    2.019938   14.014707    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.000955    2.019454   16.036928    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.984369    0.013385   16.013715    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.982460    0.018681   18.014588    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.984001    2.025522   18.013314    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.033225    4.029377    9.990347    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982510    6.014138   10.033900    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.029499    6.028405   12.010681    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.997771    4.025278   11.998791    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.025406    4.035252   14.037705    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984701    6.006209   13.997675    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.992158    6.005802   16.008739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984171    3.996897   16.016434    ( 0.0000,  0.0000,  0.0000)
  38 Pd     7.000683    3.988898   17.998769    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.983022    5.993539   18.084262    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:44:35  -116.074257  -2.68
iter:   2 08:45:09  -125.677085  -2.01  -2.25
iter:   3 08:45:44  -116.027442  -2.53  -1.75
iter:   4 08:46:19  -115.399203  -3.10  -2.37
iter:   5 08:46:53  -115.370737  -3.81  -2.95
iter:   6 08:47:27  -115.367858c -4.57  -3.19
iter:   7 08:48:02  -115.365864c -5.01  -3.33
iter:   8 08:48:36  -115.364377c -4.92  -3.42
iter:   9 08:49:11  -115.364437c -5.49  -3.66
iter:  10 08:49:45  -115.364170c -5.86  -3.72
iter:  11 08:50:20  -115.364245c -5.81  -3.84
iter:  12 08:50:54  -115.364347c -6.23  -3.95
iter:  13 08:51:29  -115.364291c -6.37  -3.93
iter:  14 08:52:03  -115.364096c -6.34  -3.97
iter:  15 08:52:38  -115.364026c -6.52  -4.21c
iter:  16 08:53:12  -115.364050c -6.77  -4.29c
iter:  17 08:53:47  -115.364002c -7.24  -4.34c
iter:  18 08:54:22  -115.363991c -7.09  -4.47c
iter:  19 08:54:56  -115.364000c -7.64c -4.64c

Converged after 19 iterations.

Dipole moment: (-2.512414, 2.684450, 0.002336) |e|*Ang

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

Kinetic:       -195.006869
Potential:      +24.106658
External:        +0.000000
XC:             +59.587038
Entropy (-ST):   -2.229258
Local:           -2.936198
--------------------------
Free energy:   -116.478629
Extrapolated:  -115.364000

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50622    1.35398
  0   299     -0.49562    1.30677
  0   300     -0.46835    1.17872
  0   301     -0.42744    0.97611

  1   298     -0.43638    1.02078
  1   299     -0.41433    0.91077
  1   300     -0.40413    0.86046
  1   301     -0.38406    0.76376


Fermi level: -0.43222

No gap

Forces in eV/Ang:
  0 Pd   -0.03164   -0.02115    0.00777
  1 Au   -0.01524   -0.00453   -0.08562
  2 Pd    0.05429    0.01369   -0.00342
  3 Pd    0.00759    0.00041   -0.06745
  4 Pd    0.03100    0.02592    0.03333
  5 Au   -0.01784   -0.02078    0.01847
  6 Pd    0.01894   -0.02670   -0.06015
  7 Pd   -0.00822   -0.01524   -0.02174
  8 Pd   -0.00105   -0.00028   -0.00546
  9 Pd    0.00233    0.00750   -0.02552
 10 Pd   -0.00167    0.03190    0.00795
 11 Au   -0.01890   -0.00899   -0.11233
 12 Pd    0.10581   -0.03858   -0.01962
 13 Au   -0.00860    0.03187   -0.11010
 14 Pd    0.02887    0.00522    0.00512
 15 Pd    0.00075   -0.01362   -0.00467
 16 Pd   -0.00965    0.00567    0.08767
 17 Pd   -0.00299    0.04493   -0.00917
 18 Pd    0.01332    0.00090   -0.00778
 19 Au   -0.01030   -0.02298    0.11763
 20 Pd    0.04129   -0.00727    0.01762
 21 Pd    0.00539   -0.00619   -0.00587
 22 Au   -0.01641   -0.00407   -0.06541
 23 Pd   -0.04804    0.06765    0.04307
 24 Pd   -0.00015    0.01785    0.01353
 25 Pd   -0.01377   -0.01376    0.00565
 26 Pd    0.00731   -0.02569   -0.06311
 27 Au   -0.00500   -0.03828    0.06702
 28 Pd    0.00348    0.01110   -0.01257
 29 Pd   -0.00523    0.00600    0.02192
 30 Pd    0.00730    0.02024    0.01728
 31 Pd    0.00172   -0.00093   -0.00863
 32 Pd   -0.07670   -0.02191   -0.00444
 33 Pd   -0.02242   -0.03642    0.04128
 34 Pd    0.00052    0.00974    0.00125
 35 Pd   -0.01812   -0.01125    0.04656
 36 Pd    0.01411   -0.00030    0.08008
 37 Pd   -0.00852    0.05213    0.02175
 38 Pd   -0.01087   -0.01179   -0.01597
 39 Au    0.00939   -0.00540    0.08910

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.952441   -0.008465   10.024348    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.967341    1.982584    9.886935    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.959265    1.997613   11.998973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984730   -0.018999   11.992338    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.983259   -0.019063   14.001223    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.982254    1.994637   14.034350    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986078    2.017149   16.035119    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991431   -0.007388   16.033764    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006867    0.022448   18.011625    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992673    2.005485   17.984338    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.941285    4.019822   10.005219    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.990823    6.041904    9.892011    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.969581    6.025654   12.006170    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.980798    4.036311   11.994655    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.958854    4.029068   14.030630    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991260    6.029062   14.029838    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.992394    6.006199   16.013663    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991989    4.020888   16.029542    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988288    3.984000   17.993481    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.991723    6.013635   18.100978    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.030782   -0.026987   10.004310    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.012774    2.007453    9.998423    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.029938    1.996523   11.986219    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.996177   -0.010945   12.008717    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.002682   -0.030210   14.012953    ( 0.0000,  0.0000,  0.0000)
  25 Pd     1.000502    2.019524   14.017558    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.002747    2.017281   16.028589    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.984650    0.003901   16.025188    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.980614    0.022353   18.010106    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983768    2.030645   18.016605    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.038735    4.035620    9.993370    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982965    6.013677   10.037544    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.020312    6.025529   12.009079    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.996481    4.022601   12.004253    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.026211    4.035964   14.037847    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983324    6.005531   14.006193    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996069    6.006145   16.024974    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.983860    4.005359   16.022695    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999547    3.983994   17.991978    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.984557    5.989741   18.106585    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:55:48  -115.572206  -2.66
iter:   2 08:56:22  -115.775772  -2.97  -2.53
iter:   3 08:56:56  -115.819368c -3.20  -2.45
iter:   4 08:57:30  -115.391010  -3.81  -2.38
iter:   5 08:58:05  -115.387900  -4.58  -3.23
iter:   6 08:58:39  -115.386027c -4.91  -3.29
iter:   7 08:59:14  -115.385154c -4.92  -3.43
iter:   8 08:59:49  -115.385078c -5.44  -3.58
iter:   9 09:00:23  -115.385044c -5.47  -3.69
iter:  10 09:00:58  -115.385139c -5.79  -3.94
iter:  11 09:01:32  -115.385053c -6.29  -3.88
iter:  12 09:02:06  -115.384854c -6.42  -4.03c
iter:  13 09:02:41  -115.384857c -6.71  -4.18c
iter:  14 09:03:15  -115.384787c -6.45  -4.26c
iter:  15 09:03:50  -115.384799c -6.98  -4.38c
iter:  16 09:04:24  -115.384794c -7.31  -4.50c
iter:  17 09:04:58  -115.384793c -7.20  -4.55c
iter:  18 09:05:33  -115.384778c -7.33  -4.28c
iter:  19 09:06:07  -115.384775c -7.94c -4.76c

Converged after 19 iterations.

Dipole moment: (-2.487189, 3.263468, 0.003009) |e|*Ang

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

Kinetic:       -197.456802
Potential:      +26.115079
External:        +0.000000
XC:             +60.003475
Entropy (-ST):   -2.224445
Local:           -2.934305
--------------------------
Free energy:   -116.496998
Extrapolated:  -115.384775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.50937    1.35003
  0   299     -0.49899    1.30366
  0   300     -0.47374    1.18513
  0   301     -0.43508    0.99399

  1   298     -0.43743    1.00575
  1   299     -0.41880    0.91283
  1   300     -0.40851    0.86205
  1   301     -0.38691    0.75807


Fermi level: -0.43628

No gap

Forces in eV/Ang:
  0 Pd   -0.00646   -0.00375   -0.00167
  1 Au   -0.00960   -0.00818   -0.03709
  2 Pd    0.01518   -0.00196   -0.01351
  3 Pd    0.00148   -0.01720   -0.04097
  4 Pd    0.01997   -0.00575   -0.00342
  5 Au   -0.00531   -0.00961    0.02799
  6 Pd   -0.00717   -0.01143   -0.04737
  7 Pd    0.01061   -0.02603   -0.02679
  8 Pd    0.00249   -0.00044    0.03111
  9 Pd    0.00710    0.00746   -0.01729
 10 Pd    0.00970    0.00708   -0.01930
 11 Au   -0.00290   -0.00138   -0.03871
 12 Pd    0.01896    0.00930    0.02519
 13 Au   -0.00712    0.03013   -0.05741
 14 Pd    0.03185    0.01289   -0.00826
 15 Pd    0.01329   -0.00552   -0.01233
 16 Pd    0.02782    0.00245    0.04522
 17 Pd    0.00941    0.01760   -0.02296
 18 Pd    0.01630   -0.00093    0.02385
 19 Au    0.00058   -0.00617    0.04830
 20 Pd    0.01146    0.00897   -0.00118
 21 Pd   -0.02109    0.00013    0.02990
 22 Au    0.03038   -0.01633   -0.04658
 23 Pd   -0.01175    0.01696    0.04132
 24 Pd   -0.01475   -0.00191    0.00337
 25 Pd   -0.01830   -0.01421   -0.00388
 26 Pd    0.00968   -0.01500   -0.04053
 27 Au   -0.00485    0.02650    0.02065
 28 Pd   -0.00566    0.00483    0.02061
 29 Pd   -0.00325   -0.01568   -0.00694
 30 Pd   -0.00047    0.00038   -0.02059
 31 Pd    0.00182    0.00424    0.01482
 32 Pd   -0.03409    0.00812    0.01300
 33 Pd   -0.00670   -0.01878    0.03646
 34 Pd   -0.02286    0.01816    0.00334
 35 Pd    0.00122    0.00491   -0.02621
 36 Pd   -0.03720    0.00188    0.02567
 37 Pd   -0.00167   -0.00166   -0.00886
 38 Pd   -0.01846   -0.00696    0.01736
 39 Au    0.00263    0.00309    0.07666

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.945917   -0.011296   10.026660    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.963643    1.980045    9.869071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964951    1.998608   11.996871    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985691   -0.020371   11.981460    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.984665   -0.021490   14.002024    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.983069    1.995219   14.033500    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984179    2.015429   16.028459    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992339   -0.014925   16.033321    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.008778    0.024055   18.013795    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993520    2.006823   17.977376    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.937683    4.023196   10.003458    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.989397    6.043908    9.869783    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975119    6.026431   12.007945    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.981086    4.038069   11.981287    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.962824    4.031952   14.030836    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992474    6.028363   14.029644    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994312    6.007158   16.025265    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992861    4.027485   16.027634    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990896    3.981287   17.993231    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.991265    6.011674   18.121191    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.037111   -0.029524   10.004702    ( 0.0000,  0.0000,  0.0000)
  21 Pd     1.014640    2.007647    9.999141    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.026835    1.996657   11.977513    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.995067   -0.008902   12.017830    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.001456   -0.031297   14.014053    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.999272    2.017893   14.018893    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.005068    2.015030   16.020237    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.984565    0.002504   16.032572    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.978275    0.024869   18.010492    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983501    2.031798   18.016779    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.042025    4.038943    9.991721    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983488    6.014034   10.042827    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.013096    6.025803   12.009858    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.995920    4.020258   12.011030    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.022870    4.037856   14.037720    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983801    6.006864   14.006086    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.992946    6.006996   16.036245    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.984034    4.008370   16.024978    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.996721    3.980230   17.990542    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.985474    5.987896   18.128242    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:06:59  -115.449069  -2.96
iter:   2 09:07:33  -115.457648  -3.46  -2.78
iter:   3 09:08:07  -115.483294c -3.89  -2.87
iter:   4 09:08:40  -115.397121c -4.36  -2.71
iter:   5 09:09:15  -115.394552c -4.99  -3.31
iter:   6 09:09:49  -115.393571c -5.03  -3.48
iter:   7 09:10:23  -115.393376c -5.44  -3.63
iter:   8 09:10:58  -115.393324c -5.76  -3.72
iter:   9 09:11:39  -115.393488c -5.79  -3.86
iter:  10 09:12:28  -115.394497c -5.94  -3.94
iter:  11 09:13:16  -115.393338c -6.06  -3.65
iter:  12 09:14:05  -115.393330c -6.70  -4.21c
iter:  13 09:14:54  -115.393266c -6.82  -4.30c
iter:  14 09:15:42  -115.393211c -6.74  -4.40c
iter:  15 09:16:32  -115.393187c -7.02  -4.55c
iter:  16 09:17:18  -115.393203c -7.24  -4.65c
iter:  17 09:17:59  -115.393200c -7.54c -4.38c

Converged after 17 iterations.

Dipole moment: (-2.579702, 3.857474, 0.002409) |e|*Ang

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

Kinetic:       -199.403838
Potential:      +27.707851
External:        +0.000000
XC:             +60.355925
Entropy (-ST):   -2.220478
Local:           -2.942899
--------------------------
Free energy:   -116.503439
Extrapolated:  -115.393200

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.51245    1.34782
  0   299     -0.50231    1.30251
  0   300     -0.47722    1.18470
  0   301     -0.44077    1.00458

  1   298     -0.44081    1.00478
  1   299     -0.42270    0.91446
  1   300     -0.41171    0.86020
  1   301     -0.38974    0.75454


Fermi level: -0.43985

No gap

Forces in eV/Ang:
  0 Pd    0.00019   -0.00095   -0.01449
  1 Au   -0.00222   -0.00374   -0.00478
  2 Pd   -0.00174   -0.00413   -0.00264
  3 Pd   -0.00071   -0.00432   -0.00608
  4 Pd    0.02743    0.00287    0.00360
  5 Au   -0.00372   -0.01596    0.00711
  6 Pd    0.01070   -0.00255   -0.01598
  7 Pd   -0.00009    0.00774   -0.01187
  8 Pd    0.00361    0.00488    0.03464
  9 Pd    0.00325    0.00090   -0.02082
 10 Pd    0.01021    0.00521   -0.02082
 11 Au    0.00014   -0.00308    0.00237
 12 Pd   -0.00079    0.00034    0.00595
 13 Au   -0.00625    0.01553   -0.02289
 14 Pd    0.01955    0.00788   -0.00675
 15 Pd    0.00436   -0.00191   -0.01919
 16 Pd    0.00313   -0.00020    0.01305
 17 Pd    0.00126   -0.01393   -0.00384
 18 Pd    0.00972   -0.00554    0.02632
 19 Au    0.00234   -0.00081    0.01325
 20 Pd    0.00182    0.00742   -0.01687
 21 Pd   -0.02088    0.00018    0.03066
 22 Au    0.02158   -0.01158   -0.00526
 23 Pd   -0.00641    0.00844    0.00605
 24 Pd   -0.01617   -0.00182   -0.00195
 25 Pd   -0.01066    0.00120   -0.01881
 26 Pd   -0.00539   -0.00027   -0.00052
 27 Au   -0.00210   -0.00570   -0.00070
 28 Pd   -0.00186    0.00465    0.03318
 29 Pd   -0.00290   -0.01565   -0.00903
 30 Pd   -0.00328   -0.00008   -0.02926
 31 Pd   -0.00025    0.00231    0.02144
 32 Pd   -0.00183    0.00509   -0.00243
 33 Pd   -0.00189   -0.00315    0.01229
 34 Pd   -0.00891    0.01672   -0.00206
 35 Pd   -0.00781   -0.00404    0.00695
 36 Pd    0.00348   -0.00134   -0.00268
 37 Pd   -0.00288    0.01007   -0.01248
 38 Pd   -0.00701   -0.00564    0.02446
 39 Au   -0.00423    0.00429    0.02534

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    10.533    10.533   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     58.957    58.957   1.4% ||
Hamiltonian:                                11.536     0.044   0.0% |
 Atomic:                                     4.109     3.282   0.1% |
  XC Correction:                             0.827     0.827   0.0% |
 Calculate atomic Hamiltonians:              4.800     4.800   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.035     0.035   0.0% |
 XC 3D grid:                                 2.534     2.534   0.1% |
LCAO initialization:                        67.406     0.390   0.0% |
 LCAO eigensolver:                           5.521     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.030     0.030   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.272     0.272   0.0% |
  Potential matrix:                          5.146     5.146   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              60.203    60.203   1.4% ||
 Set positions (LCAO WFS):                   1.292     0.255   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.734     0.734   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.778     0.778   0.0% |
Redistribute:                                0.021     0.021   0.0% |
SCF-cycle:                                4173.416   386.261   8.9% |---|
 Davidson:                                3295.549   724.474  16.7% |------|
  Apply H:                                 299.288   292.621   6.7% |--|
   HMM T:                                    6.667     6.667   0.2% |
  Subspace diag:                           556.779     0.027   0.0% |
   calc_h_matrix:                          388.649    94.246   2.2% ||
    Apply H:                               294.403   287.450   6.6% |--|
     HMM T:                                  6.953     6.953   0.2% |
   diagonalize:                             12.450    12.450   0.3% |
   rotate_psi:                             155.654   155.654   3.6% ||
  calc. matrices:                         1177.346   590.019  13.6% |----|
   Apply H:                                587.327   574.152  13.2% |----|
    HMM T:                                  13.175    13.175   0.3% |
  diagonalize:                             241.227   241.227   5.5% |-|
  rotate_psi:                              296.434   296.434   6.8% |--|
 Density:                                  294.821     0.005   0.0% |
  Atomic density matrices:                   2.401     2.401   0.1% |
  Mix:                                     116.132   116.132   2.7% ||
  Multipole moments:                         0.080     0.080   0.0% |
  Pseudo density:                          176.204   176.200   4.1% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              183.723     1.003   0.0% |
  Atomic:                                   34.202    16.091   0.4% |
   XC Correction:                           18.111    18.111   0.4% |
  Calculate atomic Hamiltonians:            95.388    95.388   2.2% ||
  Communicate:                               0.085     0.085   0.0% |
  Poisson:                                   0.674     0.674   0.0% |
  XC 3D grid:                               52.370    52.370   1.2% |
 Orthonormalize:                            13.062     0.002   0.0% |
  calc_s_matrix:                             1.979     1.979   0.0% |
  inverse-cholesky:                          0.244     0.244   0.0% |
  projections:                               7.387     7.387   0.2% |
  rotate_psi_s:                              3.451     3.451   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      26.423    26.423   0.6% |
-------------------------------------------------------------------
Total:                                              4349.071 100.0%

Memory usage: 1009.45 MiB
Date: Mon Mar 27 09:18:15 2023
