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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 09:00:39 2023
Arch:   x86_64
Pid:    79487
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: 186.50 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:02:53  -150.694878
iter:   2 09:03:39  -140.800549  -1.25  -1.20
iter:   3 09:04:27  -139.133903  -1.55  -1.27
iter:   4 09:05:08  -167.946056  -0.93  -1.28
iter:   5 09:05:56  -139.999933  -0.61  -1.23
iter:   6 09:06:44  -125.680903  -1.63  -1.64
iter:   7 09:07:28  -118.979187  -1.55  -1.77
iter:   8 09:08:16  -120.964635  -2.01  -1.80
iter:   9 09:08:59  -116.529563  -2.05  -1.87
iter:  10 09:09:49  -116.220189  -2.25  -2.09
iter:  11 09:10:37  -115.909396  -3.30  -2.14
iter:  12 09:11:20  -115.799436  -3.10  -2.17
iter:  13 09:12:08  -115.974108c -3.04  -2.21
iter:  14 09:12:51  -115.684839c -3.03  -2.19
iter:  15 09:13:41  -115.651553  -3.37  -2.32
iter:  16 09:14:28  -115.595909c -3.58  -2.37
iter:  17 09:15:12  -115.584953c -3.95  -2.52
iter:  18 09:16:00  -115.564272c -3.70  -2.58
iter:  19 09:16:43  -115.555869c -3.73  -2.86
iter:  20 09:17:32  -115.547800c -4.62  -3.15
iter:  21 09:18:21  -115.547981c -5.12  -3.35
iter:  22 09:19:06  -115.545118c -4.80  -3.34
iter:  23 09:19:54  -115.544996c -5.19  -3.52
iter:  24 09:20:44  -115.545028c -5.92  -3.61
iter:  25 09:21:28  -115.544608c -5.72  -3.64
iter:  26 09:22:19  -115.544631c -6.10  -3.76
iter:  27 09:23:03  -115.544593c -6.55  -3.79
iter:  28 09:23:52  -115.544630c -6.24  -3.79
iter:  29 09:24:44  -115.544722c -6.61  -4.02c
iter:  30 09:25:26  -115.544743c -6.46  -4.25c
iter:  31 09:26:18  -115.544797c -7.18  -4.45c
iter:  32 09:27:06  -115.544779c -7.43c -4.50c

Converged after 32 iterations.

Dipole moment: (-6.607816, -0.045871, 0.030977) |e|*Ang

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

Kinetic:       -195.234443
Potential:      +24.140574
External:        +0.000000
XC:             +59.557651
Entropy (-ST):   -2.257942
Local:           -2.879590
--------------------------
Free energy:   -116.673750
Extrapolated:  -115.544779

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52295    1.38302
  0   299     -0.51204    1.33554
  0   300     -0.46252    1.10111
  0   301     -0.43889    0.98329

  1   298     -0.42047    0.89165
  1   299     -0.40759    0.82853
  1   300     -0.40103    0.79689
  1   301     -0.39727    0.77892


Fermi level: -0.44223

No gap

Forces in eV/Ang:
  0 Pd   -0.20036    0.08112   -0.03062
  1 Au   -0.00001    0.17995   -0.47850
  2 Pd   -0.17323    0.12333   -0.03573
  3 Au   -0.00001    0.01285    0.26938
  4 Pd    0.01092   -0.13539    0.16150
  5 Pd    0.00030    0.12409    0.11413
  6 Pd    0.39661   -0.12327    0.05507
  7 Pd    0.00028    0.15868   -0.05022
  8 Pd   -0.00643    0.00162   -0.15472
  9 Pd    0.00044    0.01654   -0.21978
 10 Pd   -0.06404   -0.08756    0.09809
 11 Au   -0.00001   -0.18312   -0.47474
 12 Pd   -0.14340   -0.12674    0.22121
 13 Pd    0.00043   -0.01003    0.20058
 14 Pd    0.28099    0.13943   -0.12932
 15 Pd    0.00028   -0.12431    0.19700
 16 Pd   -0.04468    0.12336   -0.07944
 17 Pd    0.00030   -0.16585   -0.06897
 18 Pd    0.13045   -0.00133   -0.01984
 19 Au   -0.00001   -0.00930    0.29584
 20 Pd    0.20104    0.08112   -0.03062
 21 Pd    0.00037   -0.01349    0.21985
 22 Pd    0.17407    0.12333   -0.03575
 23 Pd    0.00045    0.04399   -0.04258
 24 Pd   -0.01037   -0.13539    0.16149
 25 Au   -0.00001   -0.17090   -0.19520
 26 Pd   -0.39606   -0.12327    0.05506
 27 Pd    0.00028   -0.25141    0.06713
 28 Pd    0.00726    0.00160   -0.15472
 29 Au   -0.00001   -0.18363    0.51979
 30 Pd    0.06471   -0.08757    0.09809
 31 Au   -0.00001    0.01222   -0.30475
 32 Pd    0.14424   -0.12673    0.22121
 33 Pd    0.00043   -0.03440   -0.06276
 34 Pd   -0.28044    0.13943   -0.12933
 35 Pd    0.00028    0.12235   -0.15443
 36 Pd    0.04524    0.12337   -0.07943
 37 Au   -0.00001    0.35864    0.09503
 38 Pd   -0.12962   -0.00132   -0.01983
 39 Pd    0.00045    0.12754   -0.08996

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.968173    0.008112    9.996938    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993656    2.023442    9.952150    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.970886    2.017780   12.001874    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993655    0.001285   12.032386    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989301   -0.013539   14.027044    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993686    2.017856   14.022308    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.027870    1.993121   16.021849    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993685    0.015868   16.011320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987566    0.000162   18.006317    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993701    2.007102   17.999811    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981805    4.002138   10.009809    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993655    5.998030    9.952526    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973870    6.003668   12.027568    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993699    4.009891   12.025506    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016308    4.024837   13.997962    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993684    6.003911   14.030595    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983741    6.028678   16.008398    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993687    3.994310   16.009445    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.001254    4.010762   18.019806    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993656    6.015412   18.051374    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.019208    0.008112    9.996938    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982798    2.004099   10.021985    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.016511    2.017780   12.001873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982807    0.004399   12.001190    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.998067   -0.013539   14.027044    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982761    1.988357   13.991375    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.959498    1.993120   16.021848    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982790   -0.025141   16.023055    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999829    0.000160   18.006318    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982761    1.987085   18.073769    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.005575    4.002138   10.009809    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982760    6.017564    9.969525    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.013528    6.003669   12.027569    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982805    4.007455   11.999172    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.971060    4.024838   13.997962    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982789    6.028577   13.995451    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.003628    6.028679   16.008399    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982761    4.046759   16.025845    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.986142    4.010763   18.019807    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982807    6.029096   18.012794    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:28:41  -118.426308  -1.72
iter:   2 09:29:31  -135.241091  -1.66  -2.01
iter:   3 09:30:18  -116.864419  -2.23  -1.60
iter:   4 09:31:11  -116.183049  -2.52  -2.17
iter:   5 09:32:06  -115.796270  -3.37  -2.32
iter:   6 09:32:52  -115.735166  -3.46  -2.62
iter:   7 09:33:45  -115.696330c -3.46  -2.74
iter:   8 09:34:38  -115.692224c -3.93  -2.98
iter:   9 09:35:25  -115.689788c -4.62  -3.07
iter:  10 09:36:17  -115.688356c -5.01  -3.12
iter:  11 09:37:09  -115.684536c -4.68  -3.18
iter:  12 09:37:55  -115.685331c -4.88  -3.36
iter:  13 09:38:46  -115.685504c -5.44  -3.47
iter:  14 09:39:35  -115.685456c -5.59  -3.58
iter:  15 09:40:21  -115.684755c -5.40  -3.59
iter:  16 09:41:12  -115.684341c -5.82  -3.84
iter:  17 09:41:57  -115.684377c -6.13  -3.98
iter:  18 09:42:46  -115.684123c -6.38  -3.99
iter:  19 09:43:38  -115.684124c -6.51  -4.11c
iter:  20 09:44:25  -115.684091c -6.75  -4.26c
iter:  21 09:45:14  -115.684127c -7.07  -4.37c
iter:  22 09:46:06  -115.684106c -7.24  -4.36c
iter:  23 09:46:54  -115.684145c -7.15  -4.48c
iter:  24 09:47:46  -115.684159c -7.35  -4.63c
iter:  25 09:48:37  -115.684187c -7.76c -4.77c

Converged after 25 iterations.

Dipole moment: (-6.707668, 0.621558, 0.034188) |e|*Ang

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

Kinetic:       -198.893776
Potential:      +27.010084
External:        +0.000000
XC:             +60.255297
Entropy (-ST):   -2.256708
Local:           -2.927438
--------------------------
Free energy:   -116.812541
Extrapolated:  -115.684187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52523    1.36069
  0   299     -0.51881    1.33247
  0   300     -0.47287    1.11537
  0   301     -0.44263    0.96471

  1   298     -0.43644    0.93382
  1   299     -0.41732    0.83955
  1   300     -0.40791    0.79408
  1   301     -0.40295    0.77047


Fermi level: -0.44969

No gap

Forces in eV/Ang:
  0 Pd   -0.00618    0.01649    0.06693
  1 Au    0.00020    0.00838   -0.16214
  2 Pd    0.09774   -0.01118   -0.02312
  3 Au    0.00030    0.00509   -0.11218
  4 Pd    0.01171   -0.01386    0.03827
  5 Pd    0.00035   -0.00794   -0.09121
  6 Pd   -0.14634    0.03896   -0.00035
  7 Pd    0.00031   -0.11168    0.01413
  8 Pd    0.02453   -0.01760   -0.07104
  9 Pd    0.00037    0.00721   -0.01054
 10 Pd   -0.02470   -0.01161    0.06556
 11 Au    0.00018   -0.01384   -0.10486
 12 Pd    0.00956    0.01476   -0.05907
 13 Pd    0.00037   -0.01070   -0.08528
 14 Pd   -0.03738   -0.01680    0.05822
 15 Pd    0.00039    0.01681    0.12771
 16 Pd    0.10467    0.00896    0.02016
 17 Pd    0.00031    0.09783    0.05314
 18 Pd    0.05163   -0.01314   -0.04705
 19 Au    0.00019    0.00735    0.09713
 20 Pd    0.00626    0.01650    0.06690
 21 Pd    0.00029   -0.00339    0.05979
 22 Pd   -0.09759   -0.01139   -0.02324
 23 Pd    0.00039   -0.08458   -0.03849
 24 Pd   -0.01114   -0.01395    0.03816
 25 Au    0.00026    0.08467    0.26539
 26 Pd    0.14611    0.03886   -0.00032
 27 Pd    0.00025    0.10250    0.02437
 28 Pd   -0.02389   -0.01779   -0.07104
 29 Au    0.00019   -0.01496    0.12010
 30 Pd    0.02507   -0.01166    0.06551
 31 Au    0.00018   -0.00678   -0.16532
 32 Pd   -0.00934    0.01495   -0.05917
 33 Pd    0.00038    0.07067    0.02204
 34 Pd    0.03745   -0.01669    0.05812
 35 Pd    0.00027   -0.00899   -0.06842
 36 Pd   -0.10418    0.00902    0.02022
 37 Au    0.00026   -0.20468   -0.04702
 38 Pd   -0.05126   -0.01298   -0.04694
 39 Pd    0.00039    0.07832    0.03328

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964577    0.010914   10.002923    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993675    2.026944    9.929373    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977702    2.018551   11.999113    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993685    0.001967   12.025620    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990591   -0.016901   14.033148    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993725    2.018950   14.015236    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.019721    1.995025   16.022640    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993718    0.007492   16.011928    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.989831   -0.001509   17.997160    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993743    2.008043   17.995504    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.978468    3.999709   10.017590    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993673    5.993955    9.935319    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972642    6.003190   12.025194    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993742    4.008711   12.020299    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016918    4.025308   14.001631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993726    6.003667   14.045841    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993149    6.031388   16.009149    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993721    4.001245   16.013529    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.008178    4.009477   18.014979    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993674    6.015981   18.065156    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.022822    0.010916   10.002921    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982832    2.003570   10.031034    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.009723    2.018530   11.999100    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982851   -0.003085   11.996846    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.996839   -0.016910   14.033136    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982786    1.993949   14.014003    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.967634    1.995015   16.022642    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982818   -0.019039   16.026407    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.997638   -0.001528   17.997161    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982779    1.982894   18.093117    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.008958    3.999703   10.017586    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982778    6.017094    9.949044    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.014789    6.003210   12.025185    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982848    4.013744   12.000354    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.970464    4.025319   14.001621    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982819    6.029545   13.986551    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994275    6.031395   16.009156    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982785    4.032425   16.022741    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.979266    4.009494   18.014990    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982851    6.038547   18.014650    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:49:54  -115.902901  -2.73
iter:   2 09:50:39  -118.486577  -2.65  -2.55
iter:   3 09:51:30  -115.771992  -3.05  -2.02
iter:   4 09:52:21  -115.719314  -3.89  -2.84
iter:   5 09:55:03  -115.717316c -4.57  -3.23
iter:   6 09:57:32  -115.714197c -4.75  -3.28
iter:   7 09:58:22  -115.713503c -4.84  -3.47
iter:   8 09:59:16  -115.713179c -5.44  -3.59
iter:   9 10:00:07  -115.713284c -5.62  -3.70
iter:  10 10:00:58  -115.713569c -5.86  -3.86
iter:  11 10:01:51  -115.713284c -6.09  -3.72
iter:  12 10:03:11  -115.713105c -6.36  -4.03c
iter:  13 10:04:04  -115.713039c -6.43  -4.19c
iter:  14 10:04:59  -115.713024c -6.59  -4.38c
iter:  15 10:05:46  -115.713020c -7.14  -4.50c
iter:  16 10:06:41  -115.713023c -7.52c -4.60c

Converged after 16 iterations.

Dipole moment: (-6.797669, 1.259577, 0.037930) |e|*Ang

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

Kinetic:       -200.595892
Potential:      +28.393880
External:        +0.000000
XC:             +60.520219
Entropy (-ST):   -2.252570
Local:           -2.904945
--------------------------
Free energy:   -116.839308
Extrapolated:  -115.713023

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.52828    1.35453
  0   299     -0.52251    1.32904
  0   300     -0.47874    1.12232
  0   301     -0.44801    0.96929

  1   298     -0.44678    0.96315
  1   299     -0.41989    0.83036
  1   300     -0.41207    0.79262
  1   301     -0.40438    0.75614


Fermi level: -0.45416

No gap

Forces in eV/Ang:
  0 Pd    0.01626    0.00338    0.03020
  1 Au    0.00015   -0.00926   -0.11396
  2 Pd    0.02284   -0.02509    0.04444
  3 Au    0.00015   -0.04175   -0.08064
  4 Pd    0.00355    0.02217   -0.02159
  5 Pd    0.00015   -0.02066   -0.00699
  6 Pd   -0.03345    0.01561    0.01715
  7 Pd    0.00023    0.00865    0.01368
  8 Pd    0.02499    0.00057   -0.03396
  9 Pd    0.00024   -0.01217   -0.02808
 10 Pd   -0.01865    0.00100    0.02354
 11 Au    0.00015    0.00432   -0.04642
 12 Pd    0.05653    0.01981   -0.05744
 13 Pd    0.00024    0.03255   -0.05619
 14 Pd   -0.01837   -0.00451    0.02332
 15 Pd    0.00027    0.01509   -0.03218
 16 Pd   -0.02454   -0.04256    0.03435
 17 Pd    0.00018    0.01283    0.02097
 18 Pd    0.00307   -0.00596   -0.03719
 19 Au    0.00021    0.01023    0.09155
 20 Pd   -0.01611    0.00338    0.03017
 21 Pd    0.00022    0.00418    0.04313
 22 Pd   -0.02217   -0.02515    0.04436
 23 Pd    0.00024    0.00965    0.04887
 24 Pd   -0.00288    0.02212   -0.02166
 25 Au    0.00009   -0.00845   -0.02870
 26 Pd    0.03390    0.01557    0.01717
 27 Pd    0.00023    0.02326    0.01369
 28 Pd   -0.02447    0.00037   -0.03394
 29 Au    0.00016    0.00676    0.08857
 30 Pd    0.01900    0.00096    0.02357
 31 Au    0.00016   -0.01262   -0.11825
 32 Pd   -0.05609    0.01989   -0.05754
 33 Pd    0.00016    0.00602    0.04712
 34 Pd    0.01884   -0.00448    0.02321
 35 Pd    0.00021   -0.02048    0.04615
 36 Pd    0.02510   -0.04251    0.03450
 37 Au    0.00012    0.01174    0.06285
 38 Pd   -0.00289   -0.00582   -0.03716
 39 Pd    0.00031    0.00759   -0.03646

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964383    0.012817   10.009083    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993702    2.027917    9.903509    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982633    2.016146   12.003596    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993716   -0.003096   12.013657    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991612   -0.015961   14.033490    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993760    2.017251   14.011995    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.013842    1.997274   16.025406    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993763    0.005942   16.013723    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993936   -0.002096   17.988454    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993793    2.006918   17.989217    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.974453    3.998493   10.024159    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993699    5.992101    9.920419    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978839    6.005015   12.017774    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993791    4.012400   12.011822    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.015991    4.025510   14.005555    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993778    6.004986   14.048619    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993548    6.027503   16.013545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993759    4.004963   16.017573    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.011899    4.008188   18.008163    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993709    6.017489   18.083751    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.023045    0.012820   10.009076    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982875    2.003841   10.041159    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.004892    2.016110   12.003568    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982901   -0.004641   12.001240    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.995931   -0.015980   14.033464    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982807    1.994361   14.018502    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.973568    1.997256   16.025412    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982860   -0.014673   16.029802    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.993634   -0.002148   17.988457    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982807    1.981307   18.114508    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.013040    3.998480   10.024157    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982805    6.015328    9.924286    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008667    6.005053   12.017748    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982887    4.016887   12.006643    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.971460    4.025530   14.005526    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982859    6.027810   13.988295    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.993972    6.027520   16.013573    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982811    4.029749   16.030025    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.975591    4.008230   18.008182    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982911    6.043848   18.010299    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:08:00  -116.089123  -2.88
iter:   2 10:08:52  -121.972865  -2.27  -2.39
iter:   3 10:09:43  -115.971686  -2.74  -1.86
iter:   4 10:10:38  -115.738689  -3.48  -2.58
iter:   5 10:11:30  -115.729984c -4.19  -3.19
iter:   6 10:12:11  -115.727301c -4.81  -3.32
iter:   7 10:13:04  -115.727673c -5.07  -3.51
iter:   8 10:13:58  -115.726751c -5.33  -3.52
iter:   9 10:14:46  -115.726916c -5.85  -3.81
iter:  10 10:15:40  -115.726784c -6.03  -3.87
iter:  11 10:16:35  -115.726576c -5.91  -3.81
iter:  12 10:17:25  -115.726477c -6.15  -4.03c
iter:  13 10:18:13  -115.726442c -6.87  -4.25c
iter:  14 10:19:08  -115.726403c -6.65  -4.19c
iter:  15 10:20:04  -115.726383c -6.73  -4.38c
iter:  16 10:20:52  -115.726448c -7.16  -4.55c
iter:  17 10:21:42  -115.726403c -7.54c -4.49c

Converged after 17 iterations.

Dipole moment: (-6.873032, 1.223181, 0.039185) |e|*Ang

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

Kinetic:       -201.734958
Potential:      +29.280587
External:        +0.000000
XC:             +60.751576
Entropy (-ST):   -2.250388
Local:           -2.898413
--------------------------
Free energy:   -116.851597
Extrapolated:  -115.726403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53149    1.34815
  0   299     -0.52617    1.32459
  0   300     -0.48471    1.12876
  0   301     -0.45457    0.97878

  1   298     -0.45649    0.98836
  1   299     -0.42218    0.81882
  1   300     -0.41683    0.79307
  1   301     -0.40557    0.73985


Fermi level: -0.45882

No gap

Forces in eV/Ang:
  0 Pd   -0.00535    0.00183   -0.00758
  1 Au    0.00016   -0.00336   -0.02808
  2 Pd    0.02187   -0.00251    0.02066
  3 Au    0.00018    0.00425   -0.02190
  4 Pd    0.00856   -0.00316   -0.01416
  5 Pd    0.00022   -0.00250    0.02334
  6 Pd    0.00405    0.00089   -0.00151
  7 Pd    0.00023    0.00988   -0.01316
  8 Pd    0.01147    0.00595    0.00870
  9 Pd    0.00016   -0.00941   -0.00707
 10 Pd   -0.01566   -0.00770    0.00186
 11 Au    0.00016   -0.00010   -0.04122
 12 Pd   -0.00964    0.00247   -0.02379
 13 Pd    0.00019   -0.00570   -0.01262
 14 Pd    0.00935    0.00547   -0.00677
 15 Pd    0.00023    0.00507   -0.05187
 16 Pd   -0.01361   -0.00821    0.00924
 17 Pd    0.00018   -0.00815   -0.01594
 18 Pd   -0.00630   -0.00008    0.01909
 19 Au    0.00017    0.00374    0.04872
 20 Pd    0.00565    0.00185   -0.00758
 21 Pd    0.00023    0.00305    0.03963
 22 Pd   -0.02128   -0.00250    0.02057
 23 Pd    0.00021   -0.02715    0.01982
 24 Pd   -0.00817   -0.00320   -0.01420
 25 Au    0.00022   -0.00907   -0.06692
 26 Pd   -0.00339    0.00090   -0.00152
 27 Pd    0.00027    0.00196   -0.00901
 28 Pd   -0.01116    0.00584    0.00873
 29 Au    0.00015    0.00696    0.04833
 30 Pd    0.01593   -0.00772    0.00189
 31 Au    0.00017    0.00437   -0.01806
 32 Pd    0.01030    0.00246   -0.02380
 33 Pd    0.00016    0.02059    0.01745
 34 Pd   -0.00885    0.00548   -0.00682
 35 Pd    0.00022    0.00202    0.03489
 36 Pd    0.01404   -0.00822    0.00922
 37 Au    0.00014    0.01782    0.04256
 38 Pd    0.00644   -0.00003    0.01907
 39 Pd    0.00026   -0.00780   -0.00523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.963076    0.013853   10.010209    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993731    2.028200    9.891500    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987621    2.015498   12.006614    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993751   -0.003290   12.007431    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.993140   -0.016765   14.032705    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993802    2.016782   14.013229    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011798    1.998155   16.025804    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993807    0.005448   16.012421    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996555   -0.001708   17.986540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993830    2.005645   17.986516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.971131    3.996869   10.026873    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993727    5.991110    9.909545    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978464    6.005611   12.012872    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993831    4.012078   12.007716    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.017079    4.026303   14.006026    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993825    6.005878   14.044885    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993497    6.026190   16.015677    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993795    4.005806   16.016911    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.012887    4.007730   18.008663    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993741    6.018344   18.095703    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.024400    0.013860   10.010200    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982918    2.004202   10.049647    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000002    2.015457   12.006569    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982945   -0.009822   12.003855    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.994485   -0.016792   14.032671    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982844    1.994279   14.014512    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.975706    1.998135   16.025810    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982907   -0.012505   16.029767    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.991085   -0.001782   17.986546    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.982835    1.981272   18.127798    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.016417    3.996851   10.026875    ( 0.0000,  0.0000,  0.0000)
  31 Au     0.982835    6.015514    9.914136    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.009147    6.005654   12.012840    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982922    4.021261   12.010253    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.970451    4.026327   14.005986    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982900    6.027908   13.991673    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994106    6.026209   16.015708    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982838    4.028991   16.036308    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.974637    4.007786   18.008682    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982964    6.045356   18.009218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:22:59  -115.741577  -3.46
iter:   2 10:23:52  -115.793851  -4.00  -3.13
iter:   3 10:24:39  -115.746679c -4.28  -2.80
iter:   4 10:25:34  -115.731001c -4.96  -3.07
iter:   5 10:26:29  -115.730432c -5.46  -3.64
iter:   6 10:27:18  -115.730154c -5.62  -3.77
iter:   7 10:28:12  -115.729973c -5.82  -3.93
iter:   8 10:29:07  -115.730037c -6.27  -4.07c
iter:   9 10:29:51  -115.730104c -6.33  -4.16c
iter:  10 10:30:45  -115.730211c -6.66  -4.18c
iter:  11 10:31:39  -115.730147c -7.01  -4.30c
iter:  12 10:32:28  -115.730103c -7.06  -4.50c
iter:  13 10:33:14  -115.730076c -7.30  -4.63c
iter:  14 10:34:05  -115.730052c -7.49c -4.79c

Converged after 14 iterations.

Dipole moment: (-6.894961, 1.339136, 0.039135) |e|*Ang

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

Kinetic:       -202.960007
Potential:      +30.301724
External:        +0.000000
XC:             +60.962217
Entropy (-ST):   -2.249372
Local:           -2.909301
--------------------------
Free energy:   -116.854739
Extrapolated:  -115.730052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.53339    1.34412
  0   299     -0.52874    1.32348
  0   300     -0.48803    1.13121
  0   301     -0.45859    0.98478

  1   298     -0.45975    0.99056
  1   299     -0.42416    0.81477
  1   300     -0.41980    0.79383
  1   301     -0.40721    0.73438


Fermi level: -0.46164

No gap

Forces in eV/Ang:
  0 Pd   -0.00532    0.00355   -0.01599
  1 Au    0.00015    0.00055    0.00633
  2 Pd    0.00385   -0.00020    0.00555
  3 Au    0.00021   -0.00118   -0.00607
  4 Pd    0.00433   -0.00398   -0.01195
  5 Pd    0.00025   -0.00299    0.01457
  6 Pd   -0.00200   -0.00069   -0.00558
  7 Pd    0.00021   -0.00454   -0.00683
  8 Pd    0.00163    0.00655    0.01759
  9 Pd    0.00015   -0.00335    0.00011
 10 Pd   -0.00451   -0.00658   -0.00754
 11 Au    0.00018   -0.00442   -0.01561
 12 Pd   -0.00070   -0.00203   -0.00792
 13 Pd    0.00018    0.00335   -0.00828
 14 Pd   -0.00119    0.00871   -0.00766
 15 Pd    0.00019    0.00054   -0.03787
 16 Pd    0.00287   -0.00102    0.00334
 17 Pd    0.00018    0.00451   -0.00177
 18 Pd   -0.00106    0.00174    0.02758
 19 Au    0.00012   -0.00207    0.01104
 20 Pd    0.00568    0.00356   -0.01598
 21 Pd    0.00024   -0.00173    0.03611
 22 Pd   -0.00340   -0.00018    0.00552
 23 Pd    0.00019   -0.00618    0.00714
 24 Pd   -0.00397   -0.00397   -0.01196
 25 Au    0.00024    0.00084   -0.03935
 26 Pd    0.00254   -0.00071   -0.00558
 27 Pd    0.00020    0.00670   -0.00385
 28 Pd   -0.00135    0.00650    0.01758
 29 Au    0.00013   -0.00053    0.01430
 30 Pd    0.00476   -0.00658   -0.00753
 31 Au    0.00018    0.00394    0.00984
 32 Pd    0.00114   -0.00203   -0.00791
 33 Pd    0.00020    0.00579    0.00894
 34 Pd    0.00161    0.00868   -0.00767
 35 Pd    0.00023   -0.00629    0.02541
 36 Pd   -0.00249   -0.00102    0.00331
 37 Au    0.00018   -0.00129    0.00310
 38 Pd    0.00129    0.00175    0.02757
 39 Pd    0.00019   -0.00332    0.00701

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.007    20.007   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.760    78.760   1.4% ||
Hamiltonian:                                11.917     0.095   0.0% |
 Atomic:                                     1.844     0.937   0.0% |
  XC Correction:                             0.907     0.907   0.0% |
 Calculate atomic Hamiltonians:              6.367     6.367   0.1% |
 Communicate:                                0.025     0.025   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.058     0.058   0.0% |
 XC 3D grid:                                 3.529     3.529   0.1% |
LCAO initialization:                        76.353     0.387   0.0% |
 LCAO eigensolver:                           6.292     0.001   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.029     0.029   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.291     0.291   0.0% |
  Potential matrix:                          5.905     5.905   0.1% |
  Sum over cells:                            0.031     0.031   0.0% |
 LCAO to grid:                              68.342    68.342   1.2% |
 Set positions (LCAO WFS):                   1.332     0.247   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.768     0.768   0.0% |
  ST tci:                                    0.244     0.244   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.790     0.790   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                5402.985   504.133   9.0% |---|
 Davidson:                                4250.823   794.975  14.1% |-----|
  Apply H:                                 450.907   441.358   7.8% |--|
   HMM T:                                    9.549     9.549   0.2% |
  Subspace diag:                           763.033     0.033   0.0% |
   calc_h_matrix:                          570.170   124.758   2.2% ||
    Apply H:                               445.412   434.951   7.7% |--|
     HMM T:                                 10.460    10.460   0.2% |
   diagonalize:                             15.602    15.602   0.3% |
   rotate_psi:                             177.228   177.228   3.2% ||
  calc. matrices:                         1624.440   743.290  13.2% |----|
   Apply H:                                881.150   862.287  15.3% |-----|
    HMM T:                                  18.863    18.863   0.3% |
  diagonalize:                             330.637   330.637   5.9% |-|
  rotate_psi:                              286.831   286.831   5.1% |-|
 Density:                                  411.349     0.006   0.0% |
  Atomic density matrices:                   1.705     1.705   0.0% |
  Mix:                                     160.246   160.246   2.8% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          249.304   249.298   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              219.272     1.405   0.0% |
  Atomic:                                   32.442    15.749   0.3% |
   XC Correction:                           16.693    16.693   0.3% |
  Calculate atomic Hamiltonians:           116.090   116.090   2.1% ||
  Communicate:                               0.643     0.643   0.0% |
  Poisson:                                   0.917     0.917   0.0% |
  XC 3D grid:                               67.775    67.775   1.2% |
 Orthonormalize:                            17.408     0.003   0.0% |
  calc_s_matrix:                             3.089     3.089   0.1% |
  inverse-cholesky:                          0.266     0.266   0.0% |
  projections:                               9.482     9.482   0.2% |
  rotate_psi_s:                              4.568     4.568   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      31.895    31.895   0.6% |
-------------------------------------------------------------------
Total:                                              5622.748 100.0%

Memory usage: 1007.70 MiB
Date: Mon Mar 27 10:34:22 2023
