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

User:   lacmarco@node245.cluster
Date:   Mon Mar 27 07:55:43 2023
Arch:   x86_64
Pid:    78031
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.42 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       |  
 |    |    Au        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Au     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 Au     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 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 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 07:57:56  -150.907950
iter:   2 07:58:42  -141.202332  -1.23  -1.19
iter:   3 07:59:28  -142.588451  -1.53  -1.27
iter:   4 08:00:13  -149.337407  -1.17  -1.26
iter:   5 08:00:59  -133.203900  -0.74  -1.27
iter:   6 08:01:44  -125.231003  -1.44  -1.58
iter:   7 08:02:30  -118.546416  -1.75  -1.74
iter:   8 08:03:16  -116.754438  -2.01  -1.82
iter:   9 08:04:02  -116.969555  -2.22  -1.94
iter:  10 08:04:47  -116.294950  -2.64  -2.02
iter:  11 08:05:33  -116.046724  -3.04  -2.12
iter:  12 08:06:20  -115.782235  -2.51  -2.17
iter:  13 08:07:06  -115.705974  -3.13  -2.28
iter:  14 08:07:51  -115.705528c -3.63  -2.34
iter:  15 08:08:37  -115.687037c -3.40  -2.49
iter:  16 08:09:23  -115.624153c -3.77  -2.63
iter:  17 08:10:09  -115.621992c -4.40  -3.08
iter:  18 08:10:55  -115.620566c -4.71  -3.15
iter:  19 08:11:40  -115.619198c -4.68  -3.24
iter:  20 08:12:26  -115.619138c -5.05  -3.45
iter:  21 08:13:12  -115.618504c -5.56  -3.45
iter:  22 08:13:57  -115.617960c -6.14  -3.57
iter:  23 08:14:42  -115.617944c -5.74  -3.66
iter:  24 08:15:28  -115.617729c -5.90  -3.78
iter:  25 08:16:14  -115.617880c -6.45  -3.88
iter:  26 08:16:58  -115.617842c -6.51  -3.97
iter:  27 08:17:45  -115.617857c -6.70  -4.14c
iter:  28 08:18:29  -115.617876c -7.06  -4.35c
iter:  29 08:19:15  -115.617827c -7.28  -4.48c
iter:  30 08:20:01  -115.617883c -7.66c -4.41c

Converged after 30 iterations.

Dipole moment: (-5.250170, 0.008521, -0.032405) |e|*Ang

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

Kinetic:       -195.471126
Potential:      +23.546959
External:        +0.000000
XC:             +60.300160
Entropy (-ST):   -2.247683
Local:           -2.870035
--------------------------
Free energy:   -116.741725
Extrapolated:  -115.617883

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53221    1.46735
  0   299     -0.50553    1.35684
  0   300     -0.47843    1.23340
  0   301     -0.43350    1.01311

  1   298     -0.43676    1.02942
  1   299     -0.41596    0.92556
  1   300     -0.37974    0.74976
  1   301     -0.37258    0.71651


Fermi level: -0.43088

No gap

Forces in eV/Ang:
  0 Pd    0.07897   -0.09280    0.18254
  1 Pd    0.08168   -0.07004    0.18990
  2 Pd    0.28790   -0.29444    0.18497
  3 Pd    0.00660   -0.00383   -0.04618
  4 Pd   -0.00389    0.00056    0.00313
  5 Pd   -0.00298   -0.12328   -0.12935
  6 Pd   -0.12740   -0.29817   -0.09340
  7 Pd    0.00354    0.14883   -0.09905
  8 Pd    0.00321    0.16462   -0.14258
  9 Pd   -0.00263   -0.26342   -0.01466
 10 Au    0.30316    0.11820   -0.50811
 11 Pd    0.08159    0.07471    0.19184
 12 Pd    0.13144    0.29553    0.07028
 13 Pd    0.15680    0.00236    0.03762
 14 Pd    0.00204    0.00495   -0.01987
 15 Pd   -0.00547    0.11090   -0.22698
 16 Pd   -0.12810    0.29502   -0.32692
 17 Au    0.00636   -0.21855   -0.44609
 18 Au   -0.17950   -0.24137    0.52766
 19 Au   -0.00098    0.42890    0.53634
 20 Pd   -0.07480   -0.08790    0.18398
 21 Au   -0.11677   -0.29824   -0.50939
 22 Pd   -0.29204   -0.13842    0.06971
 23 Pd   -0.00681   -0.14348    0.08053
 24 Pd    0.00444    0.00440   -0.04074
 25 Pd    0.00545   -0.12606    0.15323
 26 Pd    0.12654   -0.29633   -0.09230
 27 Pd   -0.00090    0.15314   -0.08583
 28 Pd   -0.00248    0.16187   -0.14315
 29 Pd    0.00228   -0.15834   -0.14845
 30 Pd   -0.20863    0.08775    0.05404
 31 Pd   -0.08350    0.20210    0.05355
 32 Pd   -0.13249    0.13469   -0.04810
 33 Au   -0.21083    0.20858    0.25715
 34 Pd   -0.00039    0.00728   -0.03877
 35 Pd    0.00487    0.11184    0.09281
 36 Pd    0.12627    0.29079   -0.32328
 37 Pd   -0.00391   -0.15259   -0.29365
 38 Au    0.18176   -0.24100    0.52901
 39 Au    0.00027    0.24112    0.36409

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.996106   -0.009280   10.018254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001825    1.998444   10.018990    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.017000    1.976003   12.023945    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994317   -0.000383   12.000830    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987820    0.000056   14.011208    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993359    1.993119   13.997960    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975469    1.975631   16.007003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994012    0.014883   16.006438    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988531    0.016462   18.007532    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993395    1.979105   18.020324    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.018526    4.022716    9.949189    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001816    6.023814   10.019184    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.001353    6.045896   12.012476    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009337    4.011131   12.009209    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988413    4.011390   14.008908    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993110    6.027433   13.988197    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975399    6.045845   15.983651    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994293    3.989040   15.971734    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.970260    3.986758   18.074556    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993559    6.059233   18.075424    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.991625   -0.008790   10.018398    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.971084    1.975624    9.949061    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.969900    1.991605   12.012418    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982080   -0.014348   12.013500    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999548    0.000440   14.006821    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983307    1.992841   14.026219    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011759    1.975815   16.007113    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982672    0.015314   16.007760    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.998857    0.016187   18.007475    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982990    1.989613   18.006946    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.978242    4.019670   10.005404    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974412    6.036553   10.005355    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.985856    6.029812   12.000637    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.961679    4.031753   12.031163    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999066    4.011623   14.007019    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983249    6.027527   14.020177    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.011732    6.045421   15.984014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982371    3.995636   15.986978    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.017281    3.986795   18.074692    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982789    6.040455   18.058199    ( 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 08:21:10  -124.532068  -1.36
iter:   2 08:21:56  -144.935472  -1.30  -1.75
iter:   3 08:22:42  -117.209282  -1.81  -1.51
iter:   4 08:23:29  -116.408809  -2.48  -2.18
iter:   5 08:24:16  -116.485966  -2.98  -2.30
iter:   6 08:25:02  -116.014126  -2.99  -2.25
iter:   7 08:25:49  -115.888968  -3.63  -2.48
iter:   8 08:26:34  -115.867438c -3.59  -2.68
iter:   9 08:27:21  -115.846094c -3.81  -2.80
iter:  10 08:28:07  -115.842204c -4.41  -3.01
iter:  11 08:28:53  -115.839079c -4.70  -3.11
iter:  12 08:29:40  -115.839196c -4.80  -3.21
iter:  13 08:30:26  -115.839126c -5.14  -3.33
iter:  14 08:31:12  -115.841465c -5.09  -3.43
iter:  15 08:31:58  -115.838983c -5.29  -3.31
iter:  16 08:32:44  -115.838037c -5.56  -3.61
iter:  17 08:33:30  -115.837943c -5.62  -3.77
iter:  18 08:34:16  -115.837859c -5.84  -3.85
iter:  19 08:35:02  -115.837725c -6.41  -3.96
iter:  20 08:35:48  -115.837831c -6.52  -4.03c
iter:  21 08:36:34  -115.837586c -6.69  -4.03c
iter:  22 08:37:20  -115.837572c -6.83  -3.99
iter:  23 08:38:07  -115.837583c -6.92  -4.18c
iter:  24 08:38:53  -115.837633c -6.86  -4.25c
iter:  25 08:39:39  -115.837685c -7.07  -4.38c
iter:  26 08:40:25  -115.837650c -7.32  -4.46c
iter:  27 08:41:12  -115.837818c -7.12  -4.49c
iter:  28 08:41:57  -115.837621c -7.10  -4.26c
iter:  29 08:42:44  -115.837604c -7.82c -4.71c

Converged after 29 iterations.

Dipole moment: (-5.880647, -1.383038, -0.036327) |e|*Ang

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

Kinetic:       -202.817974
Potential:      +29.561353
External:        +0.000000
XC:             +61.470637
Entropy (-ST):   -2.247559
Local:           -2.927841
--------------------------
Free energy:   -116.961384
Extrapolated:  -115.837604

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.54344    1.47015
  0   299     -0.52182    1.38181
  0   300     -0.49026    1.23963
  0   301     -0.44516    1.01888

  1   298     -0.44761    1.03113
  1   299     -0.42911    0.93869
  1   300     -0.39063    0.75152
  1   301     -0.37999    0.70232


Fermi level: -0.44139

No gap

Forces in eV/Ang:
  0 Pd    0.03546   -0.02890    0.07348
  1 Pd    0.02386   -0.04062    0.07755
  2 Pd   -0.09749    0.06037   -0.07333
  3 Pd    0.03046   -0.02220    0.01851
  4 Pd    0.00854    0.01079   -0.03183
  5 Pd    0.01076   -0.09058   -0.04609
  6 Pd    0.01571    0.00810   -0.02044
  7 Pd    0.00739   -0.03244   -0.06599
  8 Pd   -0.01366    0.07720   -0.06239
  9 Pd   -0.00062   -0.04715   -0.07575
 10 Au   -0.00137   -0.00355   -0.07854
 11 Pd    0.04014    0.05454    0.07478
 12 Pd    0.00135   -0.04055   -0.01296
 13 Pd   -0.05004    0.01476    0.01954
 14 Pd   -0.01854   -0.00853   -0.11084
 15 Pd    0.00988    0.05252   -0.05627
 16 Pd    0.04483   -0.03397    0.08486
 17 Au    0.00592    0.09314    0.23775
 18 Au    0.02327   -0.02127    0.06958
 19 Au   -0.00039   -0.00176    0.05804
 20 Pd   -0.04597   -0.04152    0.06909
 21 Au    0.00351   -0.00449   -0.07483
 22 Pd    0.07514   -0.03852   -0.00772
 23 Pd   -0.02615    0.06037    0.02807
 24 Pd   -0.01174    0.01201   -0.09401
 25 Pd   -0.00410   -0.04522   -0.12904
 26 Pd   -0.01496    0.00691   -0.02470
 27 Pd   -0.00579   -0.04067   -0.00721
 28 Pd    0.01398    0.07623   -0.06263
 29 Pd    0.00045   -0.09869   -0.06707
 30 Pd   -0.03849    0.00880    0.06804
 31 Pd   -0.00739    0.04338    0.07652
 32 Pd   -0.03238    0.06967    0.03777
 33 Au    0.11529   -0.12024   -0.18757
 34 Pd   -0.01319   -0.00923    0.00222
 35 Pd   -0.00289    0.07026    0.00023
 36 Pd   -0.04635   -0.03435    0.07886
 37 Pd   -0.00478    0.04709    0.05684
 38 Au   -0.02139   -0.02157    0.07376
 39 Au    0.00022    0.06076    0.08511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000374   -0.013013   10.027267    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004951    1.993737   10.028478    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009768    1.979446   12.018223    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997437   -0.002648   12.002279    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988644    0.001146   14.008037    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994414    1.982916   13.992174    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975913    1.973787   16.004116    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994786    0.012949   15.998923    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987186    0.025689   17.999990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993309    1.972018   18.012580    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.021091    4.023413    9.936765    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.006578    6.029962   10.028410    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002661    6.044455   12.011800    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005705    4.012635   12.011508    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986568    4.010577   13.997590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994054    6.033701   13.980517    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978763    6.045060   15.989265    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.994944    3.996453   15.991653    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.970998    3.982469   18.086254    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993511    6.062879   18.086040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.986338   -0.013746   10.026982    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.970396    1.972514    9.936997    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.974849    1.986500   12.012263    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979391   -0.009560   12.017040    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998408    0.001686   13.997008    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982943    1.987172   14.014615    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.011383    1.973867   16.003808    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982082    0.012592   16.006269    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000239    0.025292   17.999904    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983056    1.978282   17.998881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.972513    4.021337   10.012724    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.972924    6.042715   10.013523    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.981420    6.038016   12.004004    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.971387    4.021527   12.014603    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997737    4.010761   14.006896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983003    6.035585   14.021027    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008199    6.044561   15.989059    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.981856    3.999009   15.990072    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.016751    3.982479   18.086821    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982814    6.048712   18.069999    ( 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 08:43:52  -116.814953  -2.52
iter:   2 08:44:39  -126.868426  -1.96  -2.21
iter:   3 08:45:24  -116.471187  -2.52  -1.73
iter:   4 08:46:11  -115.880197  -3.01  -2.38
iter:   5 08:46:56  -115.872732  -4.05  -3.08
iter:   6 08:47:42  -115.872759c -4.55  -3.20
iter:   7 08:48:27  -115.868964c -4.76  -3.21
iter:   8 08:49:13  -115.867402c -4.83  -3.40
iter:   9 08:50:00  -115.867012c -5.53  -3.60
iter:  10 08:50:45  -115.866722c -5.73  -3.71
iter:  11 08:51:32  -115.866818c -5.86  -3.75
iter:  12 08:52:17  -115.866592c -5.93  -3.89
iter:  13 08:53:04  -115.866491c -6.20  -3.95
iter:  14 08:53:49  -115.866433c -6.66  -4.24c
iter:  15 08:54:36  -115.866426c -6.57  -4.17c
iter:  16 08:55:21  -115.866448c -6.77  -4.41c
iter:  17 08:56:08  -115.866381c -7.31  -4.51c
iter:  18 08:56:53  -115.866423c -7.55c -4.53c

Converged after 18 iterations.

Dipole moment: (-5.962658, -1.828151, -0.038247) |e|*Ang

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

Kinetic:       -203.121483
Potential:      +29.769959
External:        +0.000000
XC:             +61.528716
Entropy (-ST):   -2.244662
Local:           -2.921284
--------------------------
Free energy:   -116.988754
Extrapolated:  -115.866423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.54488    1.47116
  0   299     -0.52457    1.38848
  0   300     -0.49033    1.23438
  0   301     -0.44700    1.02216

  1   298     -0.44858    1.03005
  1   299     -0.42955    0.93499
  1   300     -0.39360    0.75993
  1   301     -0.38461    0.71806


Fermi level: -0.44257

No gap

Forces in eV/Ang:
  0 Pd    0.01629   -0.01108    0.04688
  1 Pd    0.00795   -0.02080    0.05624
  2 Pd   -0.03196    0.02082   -0.07315
  3 Pd   -0.02902    0.02192    0.02125
  4 Pd   -0.00184   -0.00343   -0.02256
  5 Pd   -0.01033    0.03575    0.01179
  6 Pd    0.01282    0.06663   -0.05867
  7 Pd    0.00751   -0.04947   -0.03806
  8 Pd    0.00444    0.02705   -0.03303
  9 Pd    0.00035   -0.02598   -0.04343
 10 Au    0.02387    0.00682   -0.06380
 11 Pd    0.00911    0.01552    0.03107
 12 Pd   -0.02953   -0.03610   -0.01156
 13 Pd   -0.02672   -0.01399    0.00895
 14 Pd    0.02187   -0.00058    0.01099
 15 Pd   -0.00842   -0.02537    0.02893
 16 Pd    0.02327   -0.04497    0.05512
 17 Au   -0.01885    0.03713    0.05566
 18 Au   -0.01335   -0.01548    0.04259
 19 Au    0.00013    0.02634    0.04781
 20 Pd   -0.01055   -0.00984    0.01697
 21 Au   -0.00646   -0.02698   -0.06839
 22 Pd    0.04837    0.02436   -0.02327
 23 Pd    0.01236    0.02785   -0.01918
 24 Pd    0.00677   -0.00592   -0.00076
 25 Pd   -0.00266    0.01201   -0.02946
 26 Pd   -0.01049    0.04889   -0.05286
 27 Pd   -0.00792   -0.04231   -0.04207
 28 Pd   -0.00419    0.02681   -0.03463
 29 Pd   -0.00000   -0.02911   -0.04572
 30 Pd   -0.02612    0.00812    0.05741
 31 Pd   -0.00702    0.03035    0.05604
 32 Pd    0.05395   -0.04585    0.04769
 33 Au    0.00937   -0.01472   -0.08337
 34 Pd    0.00503    0.00117   -0.01264
 35 Pd   -0.00543   -0.02461   -0.03114
 36 Pd   -0.02118   -0.02745    0.05924
 37 Pd    0.00683    0.03065    0.04273
 38 Au    0.01504   -0.01597    0.05060
 39 Au   -0.00009    0.02163    0.05005

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005131   -0.016800   10.039295    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007938    1.988138   10.042184    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.003021    1.982776   12.005364    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994415   -0.000319   12.005956    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988711    0.001107   14.003194    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993288    1.983275   13.990801    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977472    1.981760   15.993423    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996295    0.005223   15.989299    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987284    0.034696   17.990921    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993311    1.963661   18.002431    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.027305    4.025320    9.919105    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010468    6.035416   10.038160    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999342    6.039681   12.010062    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000742    4.011174   12.014075    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989103    4.010151   13.994153    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993159    6.033123   13.980466    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983215    6.039220   15.998653    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.992380    4.004398   16.006915    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.968441    3.977063   18.100438    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993504    6.070541   18.100583    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.982026   -0.017864   10.034253    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.968553    1.965606    9.918791    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.983073    1.987310   12.008963    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.980055   -0.003847   12.016055    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998959    0.001354   13.992344    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982401    1.985900   14.005678    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010206    1.979089   15.993822    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980604    0.005630   15.998771    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000201    0.034195   17.990574    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983095    1.968056   17.987611    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.964995    4.023731   10.025009    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970798    6.051042   10.025971    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.987081    6.035278   12.012568    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.976140    4.015716   11.995707    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997914    4.010590   14.004725    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982086    6.035925   14.017078    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003984    6.041346   15.998841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982653    4.004476   15.996603    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.019669    3.976988   18.102429    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982812    6.056817   18.084602    ( 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 08:58:03  -116.461283  -2.57
iter:   2 08:58:49  -124.206691  -2.12  -2.31
iter:   3 08:59:35  -116.222142  -2.65  -1.79
iter:   4 09:00:21  -115.893007  -3.28  -2.49
iter:   5 09:01:07  -115.890391  -4.08  -3.18
iter:   6 09:01:55  -115.888818c -4.83  -3.24
iter:   7 09:02:42  -115.886625c -4.80  -3.33
iter:   8 09:03:28  -115.886645c -5.16  -3.62
iter:   9 09:04:14  -115.886136c -5.60  -3.71
iter:  10 09:05:01  -115.885982c -5.81  -3.72
iter:  11 09:05:46  -115.885695c -5.82  -3.88
iter:  12 09:06:32  -115.885642c -6.07  -3.91
iter:  13 09:07:18  -115.885640c -6.33  -3.98
iter:  14 09:08:04  -115.885637c -6.72  -4.28c
iter:  15 09:08:49  -115.885737c -6.70  -4.32c
iter:  16 09:09:35  -115.885618c -6.87  -4.36c
iter:  17 09:10:21  -115.885682c -7.33  -4.52c
iter:  18 09:11:07  -115.885652c -7.61c -4.61c

Converged after 18 iterations.

Dipole moment: (-5.951614, -1.951920, -0.038780) |e|*Ang

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

Kinetic:       -203.405397
Potential:      +29.967442
External:        +0.000000
XC:             +61.583673
Entropy (-ST):   -2.239842
Local:           -2.911449
--------------------------
Free energy:   -117.005573
Extrapolated:  -115.885652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.54948    1.47925
  0   299     -0.52767    1.39100
  0   300     -0.49221    1.23141
  0   301     -0.45021    1.02569

  1   298     -0.45085    1.02885
  1   299     -0.42997    0.92462
  1   300     -0.39653    0.76191
  1   301     -0.39179    0.73968


Fermi level: -0.44508

No gap

Forces in eV/Ang:
  0 Pd   -0.00000   -0.00478   -0.01625
  1 Pd    0.00091    0.00425   -0.00241
  2 Pd   -0.00660    0.02837   -0.01650
  3 Pd   -0.00074   -0.00040    0.05324
  4 Pd   -0.01234   -0.01351    0.00285
  5 Pd   -0.00654    0.05868    0.00587
  6 Pd   -0.00620    0.02869   -0.03156
  7 Pd   -0.00932   -0.01160   -0.01100
  8 Pd    0.00434   -0.00048   -0.03077
  9 Pd    0.00191    0.00438   -0.02912
 10 Au    0.02128    0.00803   -0.04354
 11 Pd   -0.00153   -0.01299    0.00925
 12 Pd   -0.01022   -0.03701    0.01014
 13 Pd   -0.01733   -0.00662    0.00466
 14 Pd   -0.01692    0.00958    0.02415
 15 Pd   -0.00686   -0.04472    0.02380
 16 Pd   -0.02632   -0.01906    0.02310
 17 Au    0.01464    0.00420   -0.00797
 18 Au   -0.02349   -0.00820    0.01588
 19 Au    0.00175    0.01723    0.03258
 20 Pd    0.00291   -0.00192   -0.00637
 21 Au   -0.00339   -0.01445   -0.06174
 22 Pd    0.00557    0.02291    0.00367
 23 Pd    0.01230    0.00824   -0.01314
 24 Pd    0.00199   -0.01230    0.02249
 25 Pd    0.01326    0.05179    0.02101
 26 Pd   -0.00311    0.04906   -0.02931
 27 Pd    0.01279   -0.02172   -0.03593
 28 Pd   -0.00486   -0.00091   -0.01793
 29 Pd    0.00018    0.01368   -0.03715
 30 Pd   -0.01759    0.00590   -0.00148
 31 Pd   -0.00159    0.00936   -0.01000
 32 Pd    0.01173   -0.03341    0.03465
 33 Au    0.01406   -0.00156    0.01230
 34 Pd    0.01316    0.00835    0.00794
 35 Pd    0.01482   -0.06397    0.00030
 36 Pd    0.01801   -0.03781    0.02790
 37 Pd   -0.00282    0.02550    0.01883
 38 Au    0.01938   -0.00890    0.00933
 39 Au    0.00012    0.00033    0.00977

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007508   -0.019455   10.042577    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.009672    1.986020   10.048010    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.998491    1.988509   11.998069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994217   -0.000270   12.014859    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987183   -0.000551   14.001474    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992302    1.989189   13.989827    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977119    1.987560   15.985248    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995588    0.000972   15.983212    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987601    0.039409   17.982180    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993562    1.960183   17.993593    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.032723    4.027176    9.904913    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.012506    6.036606   10.044462    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997302    6.032806   12.010857    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996045    4.010192   12.016015    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.986975    4.011191   13.993866    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992165    6.028169   13.981926    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981534    6.034743   16.005859    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993890    4.008977   16.014813    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.964553    3.973314   18.109571    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993738    6.076074   18.111919    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.979940   -0.020502   10.037494    ( 0.0000,  0.0000,  0.0000)
  21 Au     0.967373    1.960827    9.901958    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.987318    1.989521   12.008530    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.981330    0.000056   12.014788    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999120   -0.000177   13.991838    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984038    1.991479   14.003362    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.009366    1.986975   15.986062    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.981856   -0.000029   15.991213    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999836    0.038790   17.983570    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.983147    1.964359   17.977224    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.958982    4.025653   10.030022    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.969605    6.056222   10.030031    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.989234    6.031789   12.020676    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.981775    4.011426   11.988185    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999504    4.011515   14.005204    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.983866    6.028939   14.016234    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.004515    6.034934   16.006700    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982352    4.010408   16.001800    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.023129    3.973108   18.111140    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982834    6.061170   18.092988    ( 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 09:12:19  -115.940066  -2.88
iter:   2 09:13:07  -115.965767  -3.45  -2.85
iter:   3 09:13:54  -115.999845c -3.77  -2.79
iter:   4 09:14:42  -115.897200c -4.24  -2.67
iter:   5 09:15:29  -115.895644c -5.00  -3.37
iter:   6 09:16:17  -115.895149c -5.04  -3.47
iter:   7 09:17:04  -115.895162c -5.21  -3.66
iter:   8 09:17:51  -115.894800c -5.71  -3.85
iter:   9 09:18:38  -115.894607c -5.85  -3.94
iter:  10 09:19:26  -115.894404c -5.99  -4.11c
iter:  11 09:20:13  -115.894582c -6.43  -4.03c
iter:  12 09:20:59  -115.894484c -6.49  -4.18c
iter:  13 09:21:45  -115.894511c -6.75  -4.39c
iter:  14 09:22:32  -115.894552c -6.97  -4.58c
iter:  15 09:23:19  -115.894531c -7.22  -4.69c
iter:  16 09:24:05  -115.894531c -7.58c -4.85c

Converged after 16 iterations.

Dipole moment: (-5.815427, -1.704738, -0.039065) |e|*Ang

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

Kinetic:       -203.933412
Potential:      +30.399729
External:        +0.000000
XC:             +61.666970
Entropy (-ST):   -2.235128
Local:           -2.910255
--------------------------
Free energy:   -117.012095
Extrapolated:  -115.894531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.55240    1.48290
  0   299     -0.52948    1.39031
  0   300     -0.49427    1.23183
  0   301     -0.45199    1.02473

  1   298     -0.45236    1.02659
  1   299     -0.43051    0.91753
  1   300     -0.39836    0.76128
  1   301     -0.39515    0.74621


Fermi level: -0.44704

No gap

Forces in eV/Ang:
  0 Pd    0.00412    0.00063   -0.01042
  1 Pd   -0.00243   -0.00013   -0.00961
  2 Pd    0.01166   -0.00503   -0.00350
  3 Pd   -0.00908    0.00108    0.03061
  4 Pd   -0.00903   -0.00888    0.00019
  5 Pd   -0.01066    0.03684    0.00519
  6 Pd   -0.00316    0.01415   -0.01340
  7 Pd   -0.00189   -0.00438   -0.00908
  8 Pd    0.00427   -0.00850   -0.01877
  9 Pd   -0.00363    0.01651   -0.01266
 10 Au    0.00150    0.00234   -0.01866
 11 Pd   -0.00521   -0.00831    0.01026
 12 Pd   -0.00049   -0.00235    0.00079
 13 Pd   -0.00272   -0.00560   -0.00178
 14 Pd   -0.00129    0.00788    0.04251
 15 Pd   -0.00995   -0.03278    0.03307
 16 Pd   -0.00764   -0.01062    0.00957
 17 Au   -0.00780    0.00318   -0.01838
 18 Au   -0.00514   -0.00032   -0.00152
 19 Au   -0.00316    0.00373    0.01162
 20 Pd    0.00263    0.00397    0.00629
 21 Au   -0.00356    0.00400   -0.02587
 22 Pd   -0.00128    0.01370    0.00476
 23 Pd    0.00895   -0.00067    0.00186
 24 Pd    0.01557   -0.00881    0.03695
 25 Pd    0.00374    0.02483    0.03112
 26 Pd    0.00924    0.00397   -0.01663
 27 Pd   -0.00602    0.00303   -0.02860
 28 Pd   -0.00183   -0.00785   -0.02262
 29 Pd    0.00087    0.01499   -0.02719
 30 Pd    0.00869    0.00003   -0.00749
 31 Pd   -0.00192   -0.01332   -0.01571
 32 Pd    0.01320   -0.02347    0.01023
 33 Au   -0.01766    0.00695   -0.00357
 34 Pd    0.01372    0.00906   -0.00487
 35 Pd    0.00368   -0.03196   -0.00210
 36 Pd    0.01352   -0.00324    0.00696
 37 Pd    0.00260    0.00543    0.01343
 38 Au    0.00755    0.00002    0.00177
 39 Au    0.00051    0.00067    0.00121

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.753    13.753   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.309    71.309   1.3% ||
Hamiltonian:                                10.394     0.061   0.0% |
 Atomic:                                     1.759     0.826   0.0% |
  XC Correction:                             0.933     0.933   0.0% |
 Calculate atomic Hamiltonians:              5.266     5.266   0.1% |
 Communicate:                                0.023     0.023   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.033     0.033   0.0% |
 XC 3D grid:                                 3.250     3.250   0.1% |
LCAO initialization:                        76.481     0.503   0.0% |
 LCAO eigensolver:                           8.055     0.002   0.0% |
  Calculate projections:                     0.048     0.048   0.0% |
  DenseAtomicCorrection:                     0.049     0.049   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.489     0.489   0.0% |
  Potential matrix:                          7.408     7.408   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              66.208    66.208   1.2% |
 Set positions (LCAO WFS):                   1.715     0.404   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.923     0.923   0.0% |
  ST tci:                                    0.294     0.294   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.616     0.616   0.0% |
Redistribute:                                0.020     0.020   0.0% |
SCF-cycle:                                5112.012    44.388   0.8% |
 Davidson:                                4475.160   920.843  17.3% |------|
  Apply H:                                 397.504   388.786   7.3% |--|
   HMM T:                                    8.718     8.718   0.2% |
  Subspace diag:                           733.796     0.030   0.0% |
   calc_h_matrix:                          515.833   125.814   2.4% ||
    Apply H:                               390.019   381.261   7.2% |--|
     HMM T:                                  8.758     8.758   0.2% |
   diagonalize:                             14.841    14.841   0.3% |
   rotate_psi:                             203.093   203.093   3.8% |-|
  calc. matrices:                         1572.649   784.916  14.8% |-----|
   Apply H:                                787.733   770.382  14.5% |-----|
    HMM T:                                  17.351    17.351   0.3% |
  diagonalize:                             450.544   450.544   8.5% |--|
  rotate_psi:                              399.824   399.824   7.5% |--|
 Density:                                  354.564     0.006   0.0% |
  Atomic density matrices:                   1.435     1.435   0.0% |
  Mix:                                     139.852   139.852   2.6% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          213.159   213.154   4.0% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              219.747     1.290   0.0% |
  Atomic:                                   38.496    18.704   0.4% |
   XC Correction:                           19.792    19.792   0.4% |
  Calculate atomic Hamiltonians:           111.224   111.224   2.1% ||
  Communicate:                               0.157     0.157   0.0% |
  Poisson:                                   0.844     0.844   0.0% |
  XC 3D grid:                               67.737    67.737   1.3% ||
 Orthonormalize:                            18.153     0.002   0.0% |
  calc_s_matrix:                             2.879     2.879   0.1% |
  inverse-cholesky:                          0.233     0.233   0.0% |
  projections:                              10.326    10.326   0.2% |
  rotate_psi_s:                              4.713     4.713   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.449    31.449   0.6% |
-------------------------------------------------------------------
Total:                                              5316.036 100.0%

Memory usage: 1013.69 MiB
Date: Mon Mar 27 09:24:19 2023
