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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 08:28:47 2023
Arch:   x86_64
Pid:    74019
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: 184.52 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:31:22  -146.910481
iter:   2 08:32:05  -141.568616  -1.31  -1.21
iter:   3 08:32:49  -157.473026  -1.41  -1.25
iter:   4 08:33:33  -132.914510  -1.54  -1.20
iter:   5 08:34:16  -123.513565  -0.63  -1.32
iter:   6 08:34:58  -117.446879  -1.77  -1.69
iter:   7 08:35:41  -115.773166  -2.15  -1.80
iter:   8 08:36:25  -114.818828  -2.27  -1.87
iter:   9 08:37:08  -116.675350  -2.35  -1.98
iter:  10 08:37:49  -114.429745  -2.53  -1.97
iter:  11 08:38:32  -114.274991  -2.72  -2.19
iter:  12 08:39:13  -114.230127c -2.97  -2.33
iter:  13 08:39:55  -114.126311c -3.25  -2.33
iter:  14 08:40:37  -114.059501c -3.38  -2.43
iter:  15 08:41:21  -114.095757c -3.72  -2.54
iter:  16 08:42:03  -114.029745c -3.72  -2.51
iter:  17 08:42:46  -114.028191c -4.04  -2.68
iter:  18 08:43:29  -114.023828c -4.09  -2.72
iter:  19 08:44:10  -114.020736c -3.94  -2.95
iter:  20 08:44:52  -114.020101c -4.69  -3.12
iter:  21 08:45:35  -114.016022c -5.43  -3.32
iter:  22 08:46:17  -114.016181c -5.46  -3.54
iter:  23 08:46:59  -114.014986c -5.51  -3.58
iter:  24 08:47:41  -114.015167c -6.22  -3.79
iter:  25 08:48:24  -114.015517c -5.98  -3.86
iter:  26 08:49:07  -114.015375c -6.58  -3.91
iter:  27 08:49:49  -114.016309c -6.41  -3.92
iter:  28 08:50:32  -114.015946c -6.80  -3.91
iter:  29 08:51:14  -114.016190c -6.92  -4.12c
iter:  30 08:51:57  -114.016004c -6.62  -4.20c
iter:  31 08:52:39  -114.015946c -7.40  -4.50c
iter:  32 08:53:21  -114.016002c -7.29  -4.60c
iter:  33 08:54:03  -114.015915c -7.74c -4.75c

Converged after 33 iterations.

Dipole moment: (-3.239528, -0.227131, -0.017483) |e|*Ang

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

Kinetic:       -170.086007
Potential:       +4.851233
External:        +0.000000
XC:             +55.273299
Entropy (-ST):   -2.152731
Local:           -2.978075
--------------------------
Free energy:   -115.092281
Extrapolated:  -114.015915

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46986    1.42910
  0   299     -0.43412    1.27297
  0   300     -0.41341    1.17471
  0   301     -0.35106    0.86557

  1   298     -0.45920    1.38460
  1   299     -0.42092    1.21085
  1   300     -0.40682    1.14259
  1   301     -0.33405    0.78323


Fermi level: -0.37811

No gap

Forces in eV/Ang:
  0 Pd    0.00093   -0.11800    0.04503
  1 Pd    0.00228   -0.11194   -0.20909
  2 Au   -0.16785   -0.35731   -0.69148
  3 Pd    0.10358   -0.34007   -0.34676
  4 Au   -0.18224   -0.36003    0.19175
  5 Au    0.37576   -0.17543    0.54631
  6 Pd   -0.09792   -0.01370    0.51118
  7 Pd    0.09252   -0.10876    0.33672
  8 Pd    0.00124    0.00079   -0.18187
  9 Pd   -0.08225   -0.08803   -0.16042
 10 Pd    0.00267    0.10707   -0.21359
 11 Pd    0.01044    0.11108    0.08273
 12 Pd    0.00222    0.23680   -0.34016
 13 Au    0.15929    0.51552   -0.50426
 14 Au   -0.18415    0.35339    0.55128
 15 Pd    0.28449    0.13502    0.11981
 16 Pd    0.00279    0.01831    0.32438
 17 Pd   -0.05818    0.11053    0.25421
 18 Pd    0.00078   -0.00023   -0.20249
 19 Pd   -0.07903    0.08833   -0.17024
 20 Pd    0.00092   -0.11749    0.08726
 21 Pd   -0.00661   -0.10627   -0.17085
 22 Au    0.16903   -0.33987   -0.32155
 23 Pd   -0.10260   -0.21884   -0.21815
 24 Pd    0.12762   -0.26571    0.11901
 25 Pd   -0.28692   -0.13129    0.41294
 26 Pd    0.11523   -0.17113    0.12594
 27 Pd   -0.09192    0.00478    0.19907
 28 Pd    0.00070   -0.00733   -0.23419
 29 Pd    0.07592   -0.08682   -0.18237
 30 Pd    0.00063    0.10981   -0.16350
 31 Pd   -0.00980    0.11697    0.10394
 32 Pd   -0.00456    0.22536   -0.08982
 33 Au   -0.15825    0.33125   -0.31763
 34 Pd    0.13074    0.26153    0.40079
 35 Pd   -0.26432    0.13793    0.12380
 36 Pd   -0.00768    0.16324   -0.05562
 37 Pd    0.05064   -0.00565    0.11512
 38 Au   -0.00141    0.00246    0.27998
 39 Pd    0.08608    0.09384   -0.19294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988302   -0.011800   10.004503    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993885    1.994253    9.979091    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.971425    1.969717   11.936299    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004014   -0.034007   11.970772    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.969985   -0.036003   14.030070    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.031232    1.987904   14.065526    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978417    2.004077   16.067460    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002909   -0.010876   16.050014    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988333    0.000079   18.003603    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985432    1.996644   18.005747    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988476    4.021602    9.978641    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994701    6.027451   10.008273    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988431    6.040022   11.971432    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009585    4.062447   11.955021    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.969794    4.046234   14.066023    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022105    6.029844   14.022876    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988488    6.018173   16.048781    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.987839    4.021948   16.041763    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988287    4.010872   18.001541    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985754    6.025175   18.004766    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999196   -0.011749   10.008726    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982101    1.994821    9.982915    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.016006    1.971460   11.973292    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972501   -0.021884   11.983633    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011866   -0.026571   14.022796    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.954070    1.992318   14.052189    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.010627    1.988335   16.028936    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973570    0.000478   16.036249    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999174   -0.000733   17.998370    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990354    1.996765   18.003552    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999167    4.021876    9.983650    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981782    6.028039   10.010394    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998648    6.038878   11.996466    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.966937    4.044020   11.973685    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012178    4.037048   14.050974    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.956330    6.030135   14.023275    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998336    6.032666   16.010780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.987825    4.010329   16.027855    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.998963    4.011141   18.049787    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991370    6.025726   18.002496    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:55:07  -130.273917  -1.11
iter:   2 08:55:48  -207.280866  -0.78  -1.62
iter:   3 08:56:36  -123.316745  -1.47  -1.22
iter:   4 08:57:25  -116.007443  -1.90  -1.85
iter:   5 08:58:13  -114.874967  -2.52  -2.09
iter:   6 08:59:02  -115.555154  -2.38  -2.29
iter:   7 08:59:49  -114.410014  -3.03  -2.11
iter:   8 09:00:38  -114.284576  -3.67  -2.51
iter:   9 09:01:28  -114.275077c -3.75  -2.74
iter:  10 09:02:17  -114.255814c -3.99  -2.78
iter:  11 09:03:04  -114.253868c -4.53  -2.92
iter:  12 09:03:53  -114.256966c -4.32  -2.99
iter:  13 09:04:43  -114.248434c -4.50  -2.94
iter:  14 09:05:30  -114.247581c -4.88  -3.26
iter:  15 09:06:19  -114.246735c -5.13  -3.32
iter:  16 09:07:06  -114.247899c -4.85  -3.47
iter:  17 09:07:55  -114.246739c -5.42  -3.58
iter:  18 09:08:43  -114.247726c -5.60  -3.71
iter:  19 09:09:32  -114.246089c -6.03  -3.65
iter:  20 09:10:20  -114.246503c -6.16  -3.88
iter:  21 09:11:07  -114.246044c -6.10  -3.90
iter:  22 09:11:57  -114.245832c -6.45  -4.13c
iter:  23 09:12:44  -114.245906c -6.91  -4.19c
iter:  24 09:13:34  -114.245802c -6.60  -4.27c
iter:  25 09:14:16  -114.246509c -6.77  -4.29c
iter:  26 09:14:59  -114.246096c -7.13  -4.15c
iter:  27 09:15:48  -114.246149c -7.04  -4.51c
iter:  28 09:16:35  -114.246109c -7.58c -4.57c

Converged after 28 iterations.

Dipole moment: (-3.486025, 6.773385, -0.016904) |e|*Ang

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

Kinetic:       -175.908544
Potential:       +9.948130
External:        +0.000000
XC:             +55.786797
Entropy (-ST):   -2.183324
Local:           -2.980830
--------------------------
Free energy:   -115.337772
Extrapolated:  -114.246109

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45989    1.38369
  0   299     -0.43032    1.25105
  0   300     -0.41937    1.19907
  0   301     -0.35638    0.88729

  1   298     -0.44599    1.32291
  1   299     -0.42406    1.22152
  1   300     -0.40669    1.13751
  1   301     -0.34260    0.81993


Fermi level: -0.37901

No gap

Forces in eV/Ang:
  0 Pd   -0.00841   -0.15240   -0.21677
  1 Pd    0.04749   -0.03814   -0.14251
  2 Au    0.10873    0.14485    0.26489
  3 Pd   -0.03070    0.04963    0.05918
  4 Au    0.04348    0.09053    0.01712
  5 Au   -0.12791    0.06349   -0.17439
  6 Pd    0.01316   -0.06355    0.03013
  7 Pd   -0.03354   -0.05364    0.09362
  8 Pd   -0.01506   -0.02537    0.01692
  9 Pd    0.00852   -0.03636   -0.02957
 10 Pd   -0.01840    0.06636   -0.17521
 11 Pd    0.02887    0.12941   -0.22945
 12 Pd   -0.02452   -0.01845    0.01345
 13 Au   -0.08020   -0.21431    0.19812
 14 Au    0.07808   -0.12295   -0.23121
 15 Pd    0.03412    0.01308    0.04473
 16 Pd   -0.00665    0.08465    0.15596
 17 Pd    0.06567    0.03487    0.13399
 18 Pd   -0.01573    0.02585   -0.00359
 19 Pd    0.00635    0.03644    0.01123
 20 Pd    0.01094   -0.11458   -0.16497
 21 Pd   -0.05773   -0.03609   -0.24475
 22 Au   -0.08234    0.08358    0.07187
 23 Pd    0.01147   -0.06597    0.00411
 24 Pd    0.02454   -0.03140    0.00594
 25 Pd    0.03261    0.01715   -0.02980
 26 Pd    0.05469    0.02369    0.20399
 27 Pd    0.00889   -0.03682    0.10094
 28 Pd    0.01817   -0.03092   -0.01764
 29 Pd   -0.01304   -0.03603    0.00800
 30 Pd    0.02431    0.04654   -0.19923
 31 Pd   -0.03001    0.09993   -0.12930
 32 Pd    0.03707    0.05936   -0.00944
 33 Au    0.06285   -0.06175    0.09217
 34 Pd   -0.01043   -0.01671    0.02374
 35 Pd   -0.07024    0.01362    0.04604
 36 Pd    0.01354   -0.02520    0.15643
 37 Pd   -0.11131    0.03186    0.18338
 38 Au    0.01535    0.02505    0.14570
 39 Pd   -0.00389    0.04028   -0.05256

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987550   -0.027340    9.985402    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998241    1.989201    9.963166    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.978956    1.977863   11.950660    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002681   -0.034286   11.971267    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971373   -0.032841   14.034334    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.024888    1.991210   14.057356    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978234    1.998098   16.077417    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001160   -0.017295   16.063288    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986980   -0.002219   18.002578    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985047    1.992092   18.000791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.986838    4.029155    9.959675    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997476    6.040801    9.988550    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986230    6.041683   11.967856    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.004531    4.050208   11.965945    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.974305    4.040025   14.052750    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029226    6.032941   14.028639    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987922    6.026139   16.067557    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992997    4.026682   16.057549    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986866    4.013222   17.998357    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985217    6.029739   18.003386    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000205   -0.023839    9.994937    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.976752    1.990035    9.958221    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.010895    1.974275   11.975299    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.972098   -0.030979   11.980929    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015901   -0.033179   14.025016    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.952991    1.992028   14.055302    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.017232    1.988077   16.049286    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.973082   -0.002807   16.048248    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.000838   -0.003652   17.993460    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990238    1.992260   18.001708    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001389    4.027663    9.963203    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.978911    6.038788   10.000088    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.001959    6.047463   11.994339    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.970427    4.043072   11.977595    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.013073    4.039216   14.058791    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.946205    6.033321   14.029214    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999460    6.032675   16.024237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.978406    4.013150   16.046176    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.000341    4.013456   18.067003    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.992230    6.030718   17.994988    ( 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 09:17:49  -119.919809  -2.06
iter:   2 09:18:38  -166.664391  -1.18  -1.84
iter:   3 09:19:25  -118.715780  -1.80  -1.38
iter:   4 09:20:13  -114.601015  -2.28  -2.02
iter:   5 09:21:01  -114.377703  -3.14  -2.55
iter:   6 09:21:47  -114.322560c -3.55  -2.74
iter:   7 09:22:36  -114.306517c -3.96  -2.90
iter:   8 09:23:25  -114.317965c -4.22  -3.02
iter:   9 09:24:15  -114.297665c -4.53  -2.95
iter:  10 09:25:00  -114.294703c -4.94  -3.25
iter:  11 09:25:50  -114.295344c -5.39  -3.39
iter:  12 09:26:38  -114.291872c -5.38  -3.41
iter:  13 09:27:26  -114.291680c -5.43  -3.66
iter:  14 09:28:13  -114.290892c -5.84  -3.81
iter:  15 09:29:03  -114.292539c -5.86  -3.73
iter:  16 09:29:52  -114.291409c -6.15  -3.83
iter:  17 09:30:39  -114.291425c -6.34  -4.05c
iter:  18 09:31:28  -114.291803c -6.41  -4.11c
iter:  19 09:32:16  -114.291191c -6.55  -4.05c
iter:  20 09:33:04  -114.291117c -6.95  -4.45c
iter:  21 09:33:53  -114.290987c -7.05  -4.57c
iter:  22 09:34:42  -114.291202c -7.44c -4.66c

Converged after 22 iterations.

Dipole moment: (-3.592715, 9.309595, -0.018360) |e|*Ang

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

Kinetic:       -180.131417
Potential:      +13.453246
External:        +0.000000
XC:             +56.477893
Entropy (-ST):   -2.187717
Local:           -2.997065
--------------------------
Free energy:   -115.385060
Extrapolated:  -114.291202

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.45883    1.37344
  0   299     -0.43149    1.25030
  0   300     -0.41974    1.19450
  0   301     -0.35716    0.88461

  1   298     -0.44392    1.30758
  1   299     -0.42704    1.22932
  1   300     -0.40802    1.13750
  1   301     -0.34625    0.83118


Fermi level: -0.38034

No gap

Forces in eV/Ang:
  0 Pd   -0.00862   -0.01661   -0.09266
  1 Pd    0.01151   -0.02761   -0.06536
  2 Au   -0.02414   -0.00107   -0.04073
  3 Pd   -0.03419    0.04162    0.00602
  4 Au    0.01252    0.01942    0.02575
  5 Au    0.00654   -0.00669    0.04444
  6 Pd    0.01790    0.01303   -0.05645
  7 Pd   -0.00099    0.03232   -0.03955
  8 Pd   -0.01381    0.00055    0.09828
  9 Pd    0.01304   -0.01541    0.01956
 10 Pd   -0.00438    0.03026   -0.07364
 11 Pd    0.02628    0.01074   -0.09263
 12 Pd    0.02050   -0.03178    0.00746
 13 Au    0.02024   -0.00695   -0.04148
 14 Au   -0.00381    0.01751    0.04032
 15 Pd   -0.02258   -0.01374    0.03982
 16 Pd   -0.01010   -0.03271   -0.04962
 17 Pd    0.01643   -0.01384    0.02175
 18 Pd   -0.01176    0.00621    0.03054
 19 Pd    0.02466    0.01018    0.08892
 20 Pd    0.00372   -0.02909   -0.10546
 21 Pd   -0.00436   -0.02807   -0.06910
 22 Au    0.01154    0.03821   -0.03470
 23 Pd    0.04864    0.07288   -0.02122
 24 Pd   -0.02559    0.07302    0.04223
 25 Pd    0.00858    0.00718    0.00527
 26 Pd   -0.04102    0.02534    0.03566
 27 Pd    0.01972   -0.00196   -0.00634
 28 Pd    0.00991   -0.02743    0.06412
 29 Pd   -0.00020   -0.01971    0.07306
 30 Pd   -0.00048    0.04092   -0.06069
 31 Pd   -0.02328    0.01788   -0.09794
 32 Pd   -0.03545   -0.06840   -0.04440
 33 Au   -0.00600   -0.05446   -0.03968
 34 Pd   -0.01625   -0.03766    0.02210
 35 Pd    0.04622   -0.03801    0.06319
 36 Pd   -0.00499   -0.04137    0.10314
 37 Pd    0.00573    0.01349    0.03299
 38 Au   -0.00185    0.02222    0.15787
 39 Pd   -0.02160    0.01896    0.04891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986339   -0.034044    9.969276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000838    1.984284    9.950509    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977958    1.979257   11.948489    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.998595   -0.030371   11.971284    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.972788   -0.030536   14.038996    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.024692    1.990981   14.061407    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980014    1.997835   16.075002    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000758   -0.015686   16.063374    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984997   -0.002821   18.013188    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986245    1.988785   18.001231    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985864    4.035091    9.945170    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001339    6.046176    9.972336    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987961    6.039059   11.966875    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005776    4.047077   11.963133    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.974737    4.041081   14.054857    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.029360    6.032573   14.035189    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986599    6.024720   16.068048    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996252    4.026720   16.065241    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.985099    4.014621   18.000477    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.987719    6.032448   18.012842    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000929   -0.030981    9.978975    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974680    1.985157    9.942679    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.011144    1.978695   11.971116    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.977350   -0.025727   11.977179    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.014422   -0.027300   14.030815    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.952988    1.992461   14.057791    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014688    1.990521   16.059602    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.974998   -0.003975   16.051470    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.002465   -0.007681   17.998878    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990360    1.988472   18.009169    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.001979    4.034324    9.949881    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.975369    6.044246    9.986044    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998819    6.042595   11.988386    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.970372    4.037298   11.973398    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011767    4.036119   14.064558    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.947975    6.030186   14.038522    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999193    6.028291   16.039910    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.976454    4.015511   16.055570    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.000524    4.016698   18.090876    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990191    6.034575   17.997997    ( 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 09:35:57  -115.754213  -2.41
iter:   2 09:36:45  -130.006938  -1.82  -2.13
iter:   3 09:37:34  -115.262196  -2.33  -1.66
iter:   4 09:38:24  -114.370368  -2.90  -2.34
iter:   5 09:39:11  -114.334495  -3.70  -2.78
iter:   6 09:39:59  -114.346255c -3.95  -2.95
iter:   7 09:40:48  -114.313184c -4.66  -2.86
iter:   8 09:41:37  -114.312673c -4.65  -3.27
iter:   9 09:42:26  -114.312088c -5.06  -3.39
iter:  10 09:43:15  -114.310801c -5.63  -3.48
iter:  11 09:44:04  -114.310691c -5.74  -3.59
iter:  12 09:44:51  -114.309105c -5.49  -3.69
iter:  13 09:45:40  -114.310143c -6.18  -3.82
iter:  14 09:46:29  -114.309161c -6.45  -3.97
iter:  15 09:47:18  -114.309386c -5.96  -3.95
iter:  16 09:48:07  -114.309640c -6.52  -4.20c
iter:  17 09:48:56  -114.309441c -6.92  -4.23c
iter:  18 09:49:44  -114.309424c -6.66  -4.34c
iter:  19 09:50:33  -114.309134c -6.96  -4.54c
iter:  20 09:51:23  -114.309331c -7.59c -4.61c

Converged after 20 iterations.

Dipole moment: (-3.645425, 9.323172, -0.018317) |e|*Ang

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

Kinetic:       -184.637419
Potential:      +17.183219
External:        +0.000000
XC:             +57.250506
Entropy (-ST):   -2.188570
Local:           -3.011352
--------------------------
Free energy:   -115.403616
Extrapolated:  -114.309331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46083    1.37152
  0   299     -0.43446    1.25275
  0   300     -0.42144    1.19085
  0   301     -0.35869    0.88009

  1   298     -0.44568    1.30447
  1   299     -0.43146    1.23864
  1   300     -0.41088    1.13951
  1   301     -0.34946    0.83489


Fermi level: -0.38279

No gap

Forces in eV/Ang:
  0 Pd    0.00136    0.01360   -0.02410
  1 Pd   -0.00201   -0.01262   -0.01674
  2 Au   -0.01041   -0.00430   -0.10443
  3 Pd    0.00272    0.00733   -0.02702
  4 Au   -0.00855   -0.01085   -0.02028
  5 Au    0.01800    0.01838    0.01411
  6 Pd   -0.00951    0.02207    0.00279
  7 Pd   -0.00028   -0.00203    0.00716
  8 Pd    0.00360    0.00261    0.05040
  9 Pd   -0.00196   -0.00742    0.03030
 10 Pd    0.00266    0.01061   -0.01389
 11 Pd    0.00216   -0.01607   -0.01962
 12 Pd    0.00515   -0.01361   -0.01800
 13 Au   -0.00021    0.01976   -0.08163
 14 Au   -0.00473    0.00437    0.03054
 15 Pd    0.00688   -0.01294    0.00474
 16 Pd    0.02045   -0.01504   -0.00249
 17 Pd    0.00400   -0.00703    0.02739
 18 Pd   -0.00095   -0.00292    0.02379
 19 Pd   -0.01074    0.01105    0.05980
 20 Pd   -0.00186    0.01519   -0.02235
 21 Pd    0.00413   -0.01125   -0.01827
 22 Au    0.00916   -0.01925   -0.06703
 23 Pd   -0.00469    0.01391   -0.01164
 24 Pd    0.00486    0.00360    0.00102
 25 Pd   -0.00692    0.01448    0.01072
 26 Pd   -0.00313    0.02712    0.02700
 27 Pd    0.00199    0.02050   -0.00568
 28 Pd   -0.00032   -0.00174    0.05646
 29 Pd    0.00694   -0.00557    0.04321
 30 Pd   -0.00270    0.01261   -0.02147
 31 Pd   -0.00314   -0.01471   -0.02471
 32 Pd    0.00257   -0.00825    0.00287
 33 Au   -0.00324    0.00911   -0.06056
 34 Pd    0.00161   -0.00651   -0.00151
 35 Pd   -0.00626   -0.01042   -0.01222
 36 Pd   -0.01397   -0.01740    0.02178
 37 Pd    0.00149   -0.02729    0.02207
 38 Au   -0.00051   -0.00768    0.10846
 39 Pd    0.00539    0.00834    0.06451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985954   -0.037632    9.955955    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002373    1.979628    9.940237    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.977677    1.980905   11.935349    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997251   -0.027876   11.967450    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.972349   -0.030590   14.038478    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.025882    1.994372   14.063098    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979211    1.999773   16.076542    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000185   -0.016744   16.067186    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984548   -0.003128   18.024272    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.986315    1.985573   18.004892    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985571    4.040334    9.934030    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003608    6.048468    9.959511    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988877    6.036399   11.963172    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005086    4.046220   11.952396    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.975177    4.040718   14.057232    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.031865    6.031136   14.039397    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989057    6.023651   16.071726    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.999098    4.026658   16.075303    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984034    4.015175   18.004145    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.986909    6.035990   18.024839    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001120   -0.033761    9.967080    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973439    1.980773    9.929305    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.011482    1.978060   11.960151    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.978447   -0.023661   11.973601    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015442   -0.026014   14.033458    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.951796    1.994739   14.060828    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.014687    1.995409   16.071525    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.975891   -0.002028   16.054243    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003342   -0.009977   18.008223    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.991395    1.985376   18.017897    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002253    4.039750    9.937708    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.973047    6.046221    9.975206    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998789    6.041399   11.986280    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.970641    4.036337   11.963790    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.011703    4.034451   14.067926    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.945599    6.028166   14.041215    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997256    6.024113   16.051539    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973992    4.012878   16.066007    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.000804    4.017188   18.119029    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.990434    6.038210   18.007132    ( 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 09:52:37  -115.470289  -2.39
iter:   2 09:53:26  -115.929048  -2.23  -2.15
iter:   3 09:54:15  -116.855889  -2.52  -2.14
iter:   4 09:55:05  -114.351466  -3.17  -2.04
iter:   5 09:55:55  -114.333691  -4.05  -2.97
iter:   6 09:56:46  -114.328613c -4.26  -3.06
iter:   7 09:57:34  -114.321729c -4.75  -3.21
iter:   8 09:58:23  -114.321122c -4.92  -3.28
iter:   9 09:59:12  -114.319606c -5.50  -3.51
iter:  10 10:00:00  -114.321009c -5.94  -3.60
iter:  11 10:00:48  -114.319391c -5.38  -3.59
iter:  12 10:01:39  -114.319440c -6.08  -3.84
iter:  13 10:02:28  -114.320223c -6.11  -3.95
iter:  14 10:03:17  -114.319535c -6.12  -3.98
iter:  15 10:04:06  -114.319615c -6.69  -4.25c
iter:  16 10:04:55  -114.319275c -6.63  -4.30c
iter:  17 10:05:44  -114.319460c -7.19  -4.54c
iter:  18 10:06:31  -114.319346c -7.33  -4.62c
iter:  19 10:07:21  -114.319233c -7.60c -4.75c

Converged after 19 iterations.

Dipole moment: (-3.700126, 9.416435, -0.018934) |e|*Ang

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

Kinetic:       -189.561920
Potential:      +21.329955
External:        +0.000000
XC:             +58.040101
Entropy (-ST):   -2.190449
Local:           -3.032145
--------------------------
Free energy:   -115.414458
Extrapolated:  -114.319233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46354    1.37275
  0   299     -0.43719    1.25418
  0   300     -0.42313    1.18734
  0   301     -0.36089    0.87897

  1   298     -0.44666    1.29791
  1   299     -0.43518    1.24475
  1   300     -0.41392    1.14255
  1   301     -0.35364    0.84342


Fermi level: -0.38521

No gap

Forces in eV/Ang:
  0 Pd    0.00134    0.01153    0.00444
  1 Pd   -0.00445   -0.00377   -0.02074
  2 Au   -0.01084   -0.01650   -0.06180
  3 Pd    0.00729   -0.01697   -0.02116
  4 Au   -0.00283   -0.00538   -0.03512
  5 Au    0.02130   -0.00069   -0.00496
  6 Pd   -0.00054   -0.00063    0.01361
  7 Pd    0.00526    0.00950   -0.00163
  8 Pd    0.00411    0.00782    0.01759
  9 Pd   -0.00772    0.00056    0.03693
 10 Pd    0.00182    0.00414   -0.01499
 11 Pd   -0.00308   -0.01380    0.00936
 12 Pd    0.00127    0.01136   -0.01758
 13 Au    0.00974    0.02712   -0.04774
 14 Au   -0.01189    0.00760    0.00621
 15 Pd    0.00322   -0.01118   -0.02439
 16 Pd   -0.00135   -0.00237   -0.00068
 17 Pd    0.00809   -0.00455    0.02385
 18 Pd    0.00339   -0.00553    0.03033
 19 Pd   -0.01105   -0.00254    0.04378
 20 Pd   -0.00173    0.01326    0.00194
 21 Pd    0.00579   -0.00281   -0.01087
 22 Au    0.00787   -0.01501   -0.02724
 23 Pd   -0.00537   -0.00723   -0.01257
 24 Pd   -0.00429    0.00513   -0.00484
 25 Pd   -0.00981    0.01047   -0.02014
 26 Pd   -0.00780    0.00657    0.00468
 27 Pd   -0.00429    0.00095   -0.00102
 28 Pd   -0.00164    0.00873    0.03642
 29 Pd    0.00782    0.00013    0.03862
 30 Pd   -0.00307    0.00075   -0.01049
 31 Pd    0.00395   -0.01228   -0.00088
 32 Pd   -0.00224    0.00938    0.00033
 33 Au   -0.00695    0.01371   -0.02912
 34 Pd    0.00524   -0.00067   -0.02707
 35 Pd    0.00195   -0.00946   -0.01656
 36 Pd    0.00569   -0.00818    0.00413
 37 Pd   -0.00397    0.00114    0.01197
 38 Au   -0.00154   -0.00711    0.04935
 39 Pd    0.00954   -0.00351    0.04207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985702   -0.040051    9.945863    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003226    1.975612    9.928257    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.976454    1.980204   11.920946    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996910   -0.028759   11.962554    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.972288   -0.030396   14.033332    ( 0.0000,  0.0000,  0.0000)
   5 Au     5.029009    1.996120   14.062309    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979223    1.999743   16.079700    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.000513   -0.015791   16.069632    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984533   -0.002258   18.034090    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.985263    1.983267   18.012566    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985389    4.045145    9.921996    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005074    6.049451    9.950363    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989577    6.036745   11.958294    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006056    4.048153   11.940751    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.974030    4.041095   14.057717    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.034005    6.028729   14.038681    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989486    6.023382   16.074993    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002971    4.026265   16.086679    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.983677    4.014974   18.011239    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.985158    6.037962   18.039351    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.001153   -0.035251    9.957716    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.972941    1.977070    9.916196    ( 0.0000,  0.0000,  0.0000)
  22 Au     7.012324    1.976695   11.950575    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.979069   -0.023835   11.969075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.015132   -0.023882   14.034996    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.949735    1.997687   14.058985    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.013426    1.999184   16.081449    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.975921   -0.001677   16.056998    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003926   -0.010513   18.019206    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993132    1.982949   18.029724    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002192    4.043985    9.926073    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.971766    6.047063    9.966539    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.998118    6.042319   11.984119    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.970056    4.036766   11.954641    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.012310    4.033021   14.066202    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.944453    6.025269   14.041836    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.997548    6.019931   16.061738    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.970795    4.012807   16.076206    ( 0.0000,  0.0000,  0.0000)
  38 Au     7.000839    4.017051   18.145676    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991813    6.040324   18.018206    ( 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 10:08:36  -115.449481  -2.40
iter:   2 10:09:24  -115.164056  -2.21  -2.14
iter:   3 10:10:12  -115.624226  -2.83  -2.34
iter:   4 10:11:02  -114.369166  -3.32  -2.16
iter:   5 10:11:49  -114.334516  -4.41  -2.76
iter:   6 10:12:37  -114.328890c -4.28  -3.10
iter:   7 10:13:27  -114.325832c -4.91  -3.11
iter:   8 10:14:16  -114.323998c -4.95  -3.39
iter:   9 10:15:05  -114.323347c -5.45  -3.52
iter:  10 10:15:53  -114.327255c -5.68  -3.61
iter:  11 10:16:42  -114.323527c -5.50  -3.52
iter:  12 10:17:31  -114.323522c -6.08  -3.85
iter:  13 10:18:17  -114.323985c -6.34  -4.09c
iter:  14 10:19:07  -114.323787c -6.34  -4.04c
iter:  15 10:19:56  -114.323764c -6.79  -4.22c
iter:  16 10:20:44  -114.323267c -6.71  -4.31c
iter:  17 10:21:30  -114.323775c -7.27  -4.37c
iter:  18 10:22:21  -114.323541c -7.32  -4.45c
iter:  19 10:23:11  -114.323513c -7.79c -4.79c

Converged after 19 iterations.

Dipole moment: (-3.754223, 9.454217, -0.020708) |e|*Ang

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

Kinetic:       -194.119231
Potential:      +25.118454
External:        +0.000000
XC:             +58.823660
Entropy (-ST):   -2.191844
Local:           -3.050474
--------------------------
Free energy:   -115.419435
Extrapolated:  -114.323513

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.46699    1.37291
  0   299     -0.44128    1.25732
  0   300     -0.42643    1.18678
  0   301     -0.36356    0.87530

  1   298     -0.44916    1.29374
  1   299     -0.43928    1.24797
  1   300     -0.41795    1.14555
  1   301     -0.35956    0.85566


Fermi level: -0.38863

No gap

Forces in eV/Ang:
  0 Pd    0.00228    0.00618    0.01211
  1 Pd   -0.00335    0.00699   -0.00561
  2 Au    0.00625    0.00452   -0.01854
  3 Pd    0.01040   -0.00681   -0.01779
  4 Au   -0.00178    0.00243   -0.00722
  5 Au   -0.00505    0.00915   -0.01321
  6 Pd   -0.00397   -0.00026    0.00764
  7 Pd    0.00481   -0.00850    0.00875
  8 Pd    0.00557    0.00227   -0.00961
  9 Pd   -0.00730    0.00267    0.03660
 10 Pd    0.00052   -0.00564   -0.00051
 11 Pd   -0.00567   -0.00639    0.01390
 12 Pd   -0.00569    0.00287   -0.01578
 13 Au   -0.00478   -0.00405   -0.01416
 14 Au    0.00514   -0.00878    0.00182
 15 Pd   -0.00228   -0.00711   -0.00827
 16 Pd    0.00395    0.00488    0.00628
 17 Pd   -0.00722    0.00152   -0.00383
 18 Pd    0.00395   -0.00451    0.02285
 19 Pd   -0.00837   -0.00137    0.00895
 20 Pd   -0.00054    0.00992    0.01464
 21 Pd    0.00128    0.00853    0.00242
 22 Au   -0.00196   -0.00488   -0.01568
 23 Pd   -0.01361   -0.01333   -0.01014
 24 Pd    0.00364   -0.01124   -0.00174
 25 Pd    0.00063    0.00086   -0.00966
 26 Pd    0.00883   -0.00580   -0.00514
 27 Pd   -0.00636    0.00285    0.00382
 28 Pd   -0.00436    0.01018    0.00948
 29 Pd    0.00222    0.00486    0.01522
 30 Pd    0.00095   -0.01250    0.00338
 31 Pd    0.00513   -0.00859    0.01121
 32 Pd    0.00889    0.01358   -0.00689
 33 Au    0.00126    0.00857   -0.01707
 34 Pd    0.00091    0.00675   -0.01743
 35 Pd   -0.00057    0.00672   -0.01297
 36 Pd   -0.00107    0.01025   -0.01035
 37 Pd    0.00461   -0.00434   -0.00199
 38 Au    0.00121   -0.00627    0.00317
 39 Pd    0.00965   -0.00640    0.02287

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.792    19.792   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     98.473    98.473   1.4% ||
Hamiltonian:                                15.541     0.080   0.0% |
 Atomic:                                     4.285     3.389   0.0% |
  XC Correction:                             0.896     0.896   0.0% |
 Calculate atomic Hamiltonians:              7.434     7.434   0.1% |
 Communicate:                                0.033     0.033   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 3.658     3.658   0.1% |
LCAO initialization:                        67.639     0.391   0.0% |
 LCAO eigensolver:                           5.879     0.002   0.0% |
  Calculate projections:                     0.037     0.037   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.369     0.369   0.0% |
  Potential matrix:                          5.398     5.398   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              60.007    60.007   0.9% |
 Set positions (LCAO WFS):                   1.362     0.313   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.738     0.738   0.0% |
  ST tci:                                    0.236     0.236   0.0% |
  mktci:                                     0.073     0.073   0.0% |
PWDescriptor:                                0.579     0.579   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                                6644.445   716.974  10.4% |---|
 Davidson:                                5057.955   983.218  14.3% |-----|
  Apply H:                                 527.630   515.207   7.5% |--|
   HMM T:                                   12.423    12.423   0.2% |
  Subspace diag:                           841.895     0.044   0.0% |
   calc_h_matrix:                          619.166   133.635   1.9% ||
    Apply H:                               485.531   473.359   6.9% |--|
     HMM T:                                 12.172    12.172   0.2% |
   diagonalize:                             14.493    14.493   0.2% |
   rotate_psi:                             208.192   208.192   3.0% ||
  calc. matrices:                         1818.674   821.708  11.9% |----|
   Apply H:                                996.965   972.903  14.1% |-----|
    HMM T:                                  24.062    24.062   0.3% |
  diagonalize:                             465.921   465.921   6.8% |--|
  rotate_psi:                              420.618   420.618   6.1% |-|
 Density:                                  518.321     0.009   0.0% |
  Atomic density matrices:                   1.881     1.881   0.0% |
  Mix:                                     202.598   202.598   2.9% ||
  Multipole moments:                         0.114     0.114   0.0% |
  Pseudo density:                          313.719   313.709   4.6% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              333.697     1.634   0.0% |
  Atomic:                                   97.977    78.406   1.1% |
   XC Correction:                           19.571    19.571   0.3% |
  Calculate atomic Hamiltonians:           156.937   156.937   2.3% ||
  Communicate:                               0.246     0.246   0.0% |
  Poisson:                                   1.058     1.058   0.0% |
  XC 3D grid:                               75.845    75.845   1.1% |
 Orthonormalize:                            17.498     0.003   0.0% |
  calc_s_matrix:                             2.707     2.707   0.0% |
  inverse-cholesky:                          0.243     0.243   0.0% |
  projections:                               9.847     9.847   0.1% |
  rotate_psi_s:                              4.698     4.698   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      34.260    34.260   0.5% |
-------------------------------------------------------------------
Total:                                              6880.774 100.0%

Memory usage: 1021.39 MiB
Date: Mon Mar 27 10:23:28 2023
