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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 10:51:13 2023
Arch:   x86_64
Pid:    86232
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: -9041063.528220

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: 184.65 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   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 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 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 Au     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 Au     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 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 10:53:34  -152.693802
iter:   2 10:54:31  -141.925470  -1.28  -1.20
iter:   3 10:55:26  -140.000520  -1.47  -1.27
iter:   4 10:56:23  -179.365938  -0.82  -1.30
iter:   5 10:57:17  -138.871814  -0.68  -1.23
iter:   6 10:58:07  -123.871164  -1.66  -1.68
iter:   7 10:58:50  -119.404276  -1.79  -1.78
iter:   8 10:59:35  -119.355491  -2.25  -1.84
iter:   9 11:00:18  -118.997332  -2.21  -1.96
iter:  10 11:01:00  -118.061071  -2.84  -2.03
iter:  11 11:01:43  -117.864024  -2.83  -2.17
iter:  12 11:02:25  -117.848025c -2.97  -2.26
iter:  13 11:03:05  -117.639093c -3.13  -2.24
iter:  14 11:03:45  -117.592202c -3.18  -2.35
iter:  15 11:04:25  -117.652769c -3.43  -2.45
iter:  16 11:05:05  -117.543747c -4.01  -2.43
iter:  17 11:05:45  -117.534313c -3.97  -2.58
iter:  18 11:06:26  -117.535760c -3.90  -2.67
iter:  19 11:07:07  -117.527977c -4.04  -2.91
iter:  20 11:07:49  -117.519510c -4.57  -3.03
iter:  21 11:08:30  -117.518501c -4.91  -3.39
iter:  22 11:09:11  -117.521214c -5.03  -3.50
iter:  23 11:09:52  -117.517604c -5.61  -3.36
iter:  24 11:10:33  -117.517354c -5.70  -3.67
iter:  25 11:11:13  -117.517447c -5.86  -3.81
iter:  26 11:11:54  -117.517471c -6.38  -3.90
iter:  27 11:12:34  -117.517584c -6.53  -3.96
iter:  28 11:13:15  -117.517633c -6.80  -3.99
iter:  29 11:13:57  -117.517902c -6.83  -4.04c
iter:  30 11:14:36  -117.517698c -6.69  -3.89
iter:  31 11:15:20  -117.517734c -6.80  -4.17c
iter:  32 11:16:06  -117.517738c -7.17  -4.30c
iter:  33 11:16:52  -117.517734c -6.98  -4.42c
iter:  34 11:17:38  -117.517752c -7.30  -4.61c
iter:  35 11:18:24  -117.517735c -7.76c -4.66c

Converged after 35 iterations.

Dipole moment: (-3.808980, -0.103010, 0.053928) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -190.192010
Potential:      +19.527509
External:        +0.000000
XC:             +57.082350
Entropy (-ST):   -2.208241
Local:           -2.831463
--------------------------
Free energy:   -118.621855
Extrapolated:  -117.517735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34821    1.35420
  0   304     -0.33204    1.28159
  0   305     -0.30618    1.15875
  0   306     -0.28603    1.05929

  1   303     -0.33426    1.29177
  1   304     -0.28882    1.07317
  1   305     -0.27837    1.02102
  1   306     -0.23217    0.79307


Fermi level: -0.27416

No gap

Forces in eV/Ang:
  0 Pd    0.00730   -0.11995   -0.00483
  1 Au    0.18656   -0.01177   -0.44908
  2 Au   -0.21250    0.17370   -0.12727
  3 Pd    0.24668   -0.15695   -0.19826
  4 Au   -0.16835   -0.16811   -0.00592
  5 Pd    0.26857    0.00949   -0.02473
  6 Au   -0.02549    0.35350    0.10558
  7 Pd    0.42389   -0.01046    0.32403
  8 Au   -0.01908   -0.19160    0.45979
  9 Pd    0.19268   -0.06547    0.13490
 10 Pd    0.00305    0.10938    0.01632
 11 Pd   -0.01803    0.00653    0.23558
 12 Pd    0.03050   -0.11488   -0.19124
 13 Pd    0.01415    0.16139   -0.23394
 14 Pd   -0.11442    0.11902    0.01655
 15 Au   -0.00594   -0.00145   -0.00639
 16 Pd   -0.15845   -0.23604    0.17939
 17 Pd    0.00446    0.00557    0.24417
 18 Pd   -0.12000    0.11180    0.09391
 19 Pd    0.06922    0.05843    0.04248
 20 Au   -0.01518   -0.00124   -0.57634
 21 Pd   -0.00428    0.02091    0.11656
 22 Pd   -0.13857   -0.00178    0.13930
 23 Pd    0.15039   -0.11723   -0.05661
 24 Pd   -0.25696    0.03107   -0.07198
 25 Pd    0.13197    0.14721    0.00492
 26 Pd   -0.25620    0.00081    0.00415
 27 Pd    0.03233   -0.15710    0.18096
 28 Pd   -0.40968   -0.12788    0.06806
 29 Pd    0.01613    0.01514   -0.22843
 30 Pd   -0.21282    0.05447   -0.07156
 31 Pd   -0.00606   -0.01629    0.11679
 32 Au    0.01009    0.00270   -0.30306
 33 Pd   -0.02127    0.10694   -0.15802
 34 Pd   -0.00530   -0.03272   -0.05725
 35 Au    0.16447   -0.17796    0.03440
 36 Pd    0.01248    0.00589   -0.02730
 37 Pd    0.15521    0.14733    0.27763
 38 Pd   -0.01099    0.13790    0.31173
 39 Pd    0.13647   -0.01077   -0.03739
 40 Pd   -0.06681   -0.05967   -0.18753

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988939   -0.011995    9.999517    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.012312    2.004270    9.955092    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.966960    2.022817   11.992720    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.018324   -0.015695   11.985622    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971374   -0.016811   14.010302    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.020514    2.006397   14.008421    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985660    2.040798   16.026900    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.036045   -0.001046   16.048745    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986301   -0.019160   18.067769    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012925    1.998901   18.035280    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988514    4.021833   10.001632    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991854    6.016995   10.023558    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.991259    6.004854   11.986324    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995071    4.027034   11.982053    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976767    4.022797   14.012550    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993062    6.016197   14.010256    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.972364    5.992738   16.034281    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994102    4.011452   16.040760    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.976209    4.022075   18.031181    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.000578    6.022186   18.026037    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.992138    4.010771   19.969603    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998676    0.002091   10.011656    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968905    2.005269   10.013930    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014142    1.993724   11.999786    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.957066    0.003107   11.998249    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012301    0.014721   14.011387    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.957142    2.005529   14.011310    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002336    1.989737   16.034438    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.941794   -0.012788   16.023148    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.000717    0.001514   17.998947    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.961479    2.010895   18.014634    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998498    4.009266   10.011679    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.983771    6.016612    9.969694    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.996977    6.027036   11.989646    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982232    4.007623   11.999723    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.015551    3.993099   14.014335    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984009    6.016931   14.008165    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014625    6.031075   16.044105    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981662    4.024685   16.047516    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012751    4.009818   18.018051    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976081    6.010376   18.003036    ( 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 11:19:41  -122.932569  -1.55
iter:   2 11:20:26  -143.411592  -1.41  -1.87
iter:   3 11:21:12  -120.072770  -1.79  -1.55
iter:   4 11:21:58  -118.180733  -2.47  -2.07
iter:   5 11:22:44  -118.068117  -2.92  -2.37
iter:   6 11:23:30  -117.773851  -3.49  -2.34
iter:   7 11:24:16  -117.710559  -3.45  -2.69
iter:   8 11:25:01  -117.697337c -3.79  -2.86
iter:   9 11:25:48  -117.691812c -4.10  -2.96
iter:  10 11:26:34  -117.691707c -4.77  -3.11
iter:  11 11:27:20  -117.689347c -4.93  -3.14
iter:  12 11:28:06  -117.688784c -4.74  -3.27
iter:  13 11:28:52  -117.689064c -5.26  -3.46
iter:  14 11:29:39  -117.690355c -5.46  -3.58
iter:  15 11:30:25  -117.688286c -5.40  -3.47
iter:  16 11:31:10  -117.688023c -5.73  -3.85
iter:  17 11:31:56  -117.687984c -6.04  -4.05c
iter:  18 11:32:41  -117.688031c -6.61  -4.09c
iter:  19 11:33:26  -117.687997c -6.84  -4.17c
iter:  20 11:34:11  -117.688026c -6.70  -4.24c
iter:  21 11:34:56  -117.688061c -6.81  -4.40c
iter:  22 11:35:43  -117.688007c -7.32  -4.34c
iter:  23 11:36:30  -117.688004c -7.64c -4.55c

Converged after 23 iterations.

Dipole moment: (-4.445340, 2.435682, 0.060184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -193.179239
Potential:      +22.010331
External:        +0.000000
XC:             +57.460320
Entropy (-ST):   -2.220815
Local:           -2.869008
--------------------------
Free energy:   -118.798411
Extrapolated:  -117.688004

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.34709    1.34345
  0   304     -0.32745    1.25408
  0   305     -0.31069    1.17418
  0   306     -0.28596    1.05228

  1   303     -0.33738    1.29991
  1   304     -0.29251    1.08488
  1   305     -0.27816    1.01334
  1   306     -0.24019    0.82531


Fermi level: -0.27549

No gap

Forces in eV/Ang:
  0 Pd    0.01006   -0.01698    0.03858
  1 Au    0.03392   -0.01262   -0.20356
  2 Au    0.13182   -0.05769   -0.00096
  3 Pd   -0.03888    0.09980   -0.02177
  4 Au    0.03118    0.09239    0.09400
  5 Pd   -0.04853   -0.04626   -0.06081
  6 Au    0.00756   -0.15361    0.03758
  7 Pd   -0.09992    0.00408    0.06912
  8 Au   -0.04811   -0.01375    0.11337
  9 Pd    0.04866   -0.12651    0.05408
 10 Pd    0.00511    0.03178   -0.08171
 11 Pd    0.00261    0.00697    0.02843
 12 Pd   -0.07478    0.01330   -0.05814
 13 Pd    0.04469   -0.06948   -0.05088
 14 Pd   -0.01899    0.00660   -0.02052
 15 Au    0.08373   -0.00981    0.11640
 16 Pd    0.01926    0.05753    0.07619
 17 Pd    0.09783    0.04808    0.07441
 18 Pd   -0.11964    0.04783    0.12625
 19 Pd    0.04172    0.08683    0.01510
 20 Au   -0.00402    0.00698   -0.30954
 21 Pd    0.02067   -0.00196   -0.06884
 22 Pd   -0.08536   -0.00244   -0.00718
 23 Pd   -0.07176    0.01917   -0.07099
 24 Pd   -0.00104   -0.07546   -0.05660
 25 Pd   -0.02243   -0.03739   -0.01296
 26 Pd    0.04859   -0.02512    0.10058
 27 Pd    0.00431    0.06372    0.06256
 28 Pd    0.10146    0.03443    0.04349
 29 Pd    0.04893    0.01039    0.08466
 30 Pd   -0.06394   -0.03508   -0.00631
 31 Pd    0.02336    0.00420    0.04219
 32 Au   -0.01690   -0.00150   -0.20975
 33 Pd    0.08381   -0.04432    0.00859
 34 Pd   -0.05417    0.11157   -0.05145
 35 Au   -0.01568    0.08817    0.07229
 36 Pd   -0.06645   -0.04142   -0.06037
 37 Pd   -0.03053   -0.08724   -0.03415
 38 Pd   -0.08328    0.02047    0.06647
 39 Pd    0.10794   -0.00478   -0.00745
 40 Pd   -0.03162    0.00843    0.03810

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990186   -0.016404   10.003594    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.019984    2.002650    9.923415    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.976694    2.020285   11.989890    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.019394   -0.008242   11.979017    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.971148   -0.010399   14.020362    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021006    2.001587   14.001302    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.985933    2.031723   16.033233    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.034296   -0.000827   16.063175    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.980679   -0.024753   18.089902    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.022325    1.983790   18.044030    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989134    4.027620    9.993127    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.991751    6.017890   10.031684    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.983809    6.003835   11.975928    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000217    4.022961   11.971529    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.972259    4.026062   14.010680    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.002008    6.015103   14.022732    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971057    5.993917   16.046380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004799    4.016781   16.054052    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960674    4.029652   18.046874    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006582    6.032846   18.028584    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.991377    4.011501   19.923715    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000824    0.002327   10.006693    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.956687    2.004967   10.016135    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.009587    1.993291   11.990880    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.951450   -0.004405   11.990574    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012697    0.013822   14.010088    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.956920    2.002824   14.022299    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003496    1.993278   16.045093    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.944015   -0.011796   16.029318    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006365    0.002964   18.003229    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.949992    2.008260   18.012417    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000900    4.009372   10.018752    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.982156    6.016507    9.940473    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.005604    6.024524   11.987192    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.976248    4.019012   11.992922    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.017375    3.998842   14.022905    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977076    6.012568   14.001038    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014640    6.024776   16.046351    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.972402    4.029857   16.061395    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027371    4.009069   18.016442    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971224    6.010011   18.003149    ( 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 11:37:39  -120.434578  -2.19
iter:   2 11:38:24  -144.630795  -1.52  -1.99
iter:   3 11:39:09  -119.654666  -2.02  -1.54
iter:   4 11:39:54  -117.853016  -2.59  -2.19
iter:   5 11:40:39  -117.776395  -3.46  -2.73
iter:   6 11:41:25  -117.799268c -3.83  -2.85
iter:   7 11:42:11  -117.743584c -4.35  -2.80
iter:   8 11:42:57  -117.739536c -4.49  -3.14
iter:   9 11:43:42  -117.736136c -4.64  -3.21
iter:  10 11:44:28  -117.735522c -5.21  -3.39
iter:  11 11:45:15  -117.735109c -5.52  -3.50
iter:  12 11:46:02  -117.736166c -5.28  -3.61
iter:  13 11:46:48  -117.735764c -5.72  -3.61
iter:  14 11:47:34  -117.735733c -6.16  -3.75
iter:  15 11:48:20  -117.735435c -5.88  -3.80
iter:  16 11:49:06  -117.735209c -6.40  -3.97
iter:  17 11:49:51  -117.735085c -6.39  -4.07c
iter:  18 11:50:37  -117.734884c -6.37  -4.10c
iter:  19 11:51:21  -117.734884c -6.93  -4.46c
iter:  20 11:52:03  -117.734888c -7.39  -4.64c
iter:  21 11:52:49  -117.734920c -7.51c -4.66c

Converged after 21 iterations.

Dipole moment: (-4.716422, 2.494348, 0.061219) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -196.058726
Potential:      +24.393316
External:        +0.000000
XC:             +57.881403
Entropy (-ST):   -2.219672
Local:           -2.841077
--------------------------
Free energy:   -118.844756
Extrapolated:  -117.734920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35107    1.34211
  0   304     -0.32856    1.23923
  0   305     -0.31573    1.17790
  0   306     -0.28963    1.04927

  1   303     -0.34360    1.30874
  1   304     -0.29981    1.09988
  1   305     -0.28173    1.00978
  1   306     -0.24710    0.83810


Fermi level: -0.27977

No gap

Forces in eV/Ang:
  0 Pd    0.00171    0.01783    0.00380
  1 Au   -0.01671   -0.00242   -0.13791
  2 Au    0.01888   -0.00400   -0.04142
  3 Pd   -0.03667    0.01652    0.02062
  4 Au    0.03305   -0.03668   -0.00509
  5 Pd   -0.01385    0.01428    0.02075
  6 Au    0.04716    0.00294    0.09085
  7 Pd   -0.06526    0.00783    0.01257
  8 Au   -0.04953    0.01760    0.08958
  9 Pd   -0.00643   -0.11451   -0.00046
 10 Pd    0.00207   -0.02349   -0.05835
 11 Pd    0.02353    0.01213   -0.00057
 12 Pd   -0.00981    0.03527    0.04706
 13 Pd    0.00621   -0.03617    0.01128
 14 Pd    0.01190   -0.00748    0.01997
 15 Au   -0.04142    0.02639   -0.01733
 16 Pd    0.01678    0.03331    0.01214
 17 Pd   -0.03527   -0.04028    0.06960
 18 Pd   -0.12145   -0.01597    0.00403
 19 Pd    0.03862    0.10206    0.00293
 20 Au    0.02446    0.01007   -0.09971
 21 Pd    0.00613   -0.02743   -0.08522
 22 Pd   -0.01061    0.00564    0.00478
 23 Pd   -0.02917    0.03155    0.01425
 24 Pd    0.05207   -0.01287   -0.01306
 25 Pd   -0.02005   -0.01225    0.01523
 26 Pd    0.02479    0.01772   -0.00568
 27 Pd   -0.03882    0.01353   -0.02907
 28 Pd    0.06240   -0.01354    0.01443
 29 Pd    0.05118   -0.02225    0.09664
 30 Pd    0.00522   -0.04097    0.04965
 31 Pd    0.01314    0.01691   -0.03228
 32 Au   -0.01999    0.00460   -0.16749
 33 Pd    0.00100   -0.00616   -0.00169
 34 Pd    0.01388   -0.01135   -0.02644
 35 Au   -0.03314   -0.03311   -0.00974
 36 Pd    0.02330    0.02794    0.01101
 37 Pd   -0.00549    0.02144   -0.01198
 38 Pd    0.04516   -0.02305   -0.02184
 39 Pd    0.07422    0.00523    0.04232
 40 Pd   -0.03603    0.04163    0.09149

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991105   -0.017070   10.006103    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.022987    2.001408    9.884379    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.982359    2.019953   11.981525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.016820   -0.003563   11.976996    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.974292   -0.013882   14.024548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.021576    2.001324   14.000527    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.992547    2.030687   16.050159    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.027786    0.000304   16.074841    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.970711   -0.026647   18.117462    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.027691    1.959519   18.049430    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989760    4.028070    9.980787    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994889    6.020110   10.037621    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979003    6.007360   11.975853    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.003757    4.017195   11.965945    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.970750    4.027626   14.012736    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.000485    6.018299   14.026368    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971442    5.997213   16.055601    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005102    4.013737   16.072575    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.934744    4.032074   18.055984    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.015617    6.053095   18.030618    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994345    4.013281   19.882011    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002716   -0.001274    9.993139    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.947973    2.005604   10.019091    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.004483    1.996557   11.988030    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.953882   -0.009670   11.984321    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011172    0.012896   14.011653    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.958143    2.004014   14.026945    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998832    1.995604   16.047763    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.950472   -0.014322   16.034990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016555    0.000649   18.017113    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.943253    2.001608   18.017763    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003898    4.011686   10.018652    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.978606    6.017131    9.899694    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009817    6.023324   11.984393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.975224    4.022736   11.985326    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.014972    3.995452   14.026041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977072    6.014435   13.998855    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015194    6.025975   16.048128    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974157    4.030311   16.067798    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046285    4.009351   18.021339    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963142    6.015233   18.014595    ( 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 11:53:58  -120.598265  -2.24
iter:   2 11:54:43  -148.970624  -1.46  -1.98
iter:   3 11:55:29  -120.245524  -2.00  -1.50
iter:   4 11:56:15  -117.908890  -2.52  -2.14
iter:   5 11:56:59  -117.805570  -3.42  -2.73
iter:   6 11:57:45  -117.797568c -3.82  -2.91
iter:   7 11:58:27  -117.772069c -4.44  -2.92
iter:   8 11:59:11  -117.768021c -4.64  -3.14
iter:   9 11:59:57  -117.764490c -4.64  -3.22
iter:  10 12:00:41  -117.763544c -5.13  -3.39
iter:  11 12:01:26  -117.763151c -5.63  -3.50
iter:  12 12:02:11  -117.763963c -5.20  -3.59
iter:  13 12:02:57  -117.764310c -5.64  -3.65
iter:  14 12:03:41  -117.763491c -5.92  -3.60
iter:  15 12:04:26  -117.763109c -5.92  -3.80
iter:  16 12:05:12  -117.762857c -6.48  -3.99
iter:  17 12:05:55  -117.762772c -6.52  -4.21c
iter:  18 12:06:40  -117.762663c -6.62  -4.26c
iter:  19 12:07:25  -117.762627c -7.09  -4.58c
iter:  20 12:08:10  -117.762633c -7.41c -4.68c

Converged after 20 iterations.

Dipole moment: (-4.651629, 3.171489, 0.058766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -200.115198
Potential:      +27.740714
External:        +0.000000
XC:             +58.568170
Entropy (-ST):   -2.215110
Local:           -2.848764
--------------------------
Free energy:   -118.870188
Extrapolated:  -117.762633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35712    1.33805
  0   304     -0.33109    1.21815
  0   305     -0.32364    1.18240
  0   306     -0.29647    1.04860

  1   303     -0.35323    1.32071
  1   304     -0.31020    1.11675
  1   305     -0.28999    1.01622
  1   306     -0.25599    0.84745


Fermi level: -0.28674

No gap

Forces in eV/Ang:
  0 Pd   -0.00549    0.01391   -0.02877
  1 Au   -0.01549   -0.00118   -0.02266
  2 Au   -0.00677    0.02218   -0.01269
  3 Pd    0.00994    0.01926   -0.00206
  4 Au   -0.00028    0.03712   -0.01727
  5 Pd   -0.04616    0.01421    0.04858
  6 Au   -0.00016   -0.00071    0.02115
  7 Pd   -0.01854   -0.00563   -0.03341
  8 Au   -0.03842    0.01310    0.05000
  9 Pd   -0.01227   -0.05377    0.01078
 10 Pd    0.00309   -0.01120   -0.01440
 11 Pd    0.00680    0.00326   -0.01189
 12 Pd   -0.00943   -0.02062   -0.00151
 13 Pd   -0.03757   -0.01180    0.01551
 14 Pd    0.03058   -0.02989    0.02263
 15 Au   -0.01818   -0.03540   -0.02915
 16 Pd    0.01443    0.01288    0.02434
 17 Pd   -0.04708   -0.00192    0.04849
 18 Pd   -0.05248   -0.01142   -0.01822
 19 Pd    0.00274    0.05285   -0.00602
 20 Au    0.01425    0.00559    0.02802
 21 Pd   -0.01006   -0.01082   -0.03252
 22 Pd    0.02121   -0.00218   -0.00675
 23 Pd   -0.01755   -0.02302    0.00201
 24 Pd    0.01880    0.01237   -0.00576
 25 Pd   -0.00096    0.00631    0.01152
 26 Pd    0.05035   -0.00528   -0.03251
 27 Pd   -0.00387   -0.03476   -0.02377
 28 Pd    0.02835    0.01246   -0.00701
 29 Pd    0.03703   -0.01285    0.05287
 30 Pd    0.02517   -0.03865    0.05255
 31 Pd   -0.00799    0.01170   -0.06049
 32 Au    0.01297    0.00042   -0.04106
 33 Pd   -0.00339    0.01644   -0.00069
 34 Pd    0.04426   -0.00892   -0.00855
 35 Au   -0.02239    0.01282   -0.01327
 36 Pd    0.01294    0.00620    0.03575
 37 Pd   -0.00262    0.02334   -0.02160
 38 Pd    0.04116   -0.01803   -0.07214
 39 Pd    0.02320    0.00013    0.01466
 40 Pd   -0.01447    0.03872    0.07721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990782   -0.016197   10.003489    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.022980    2.000720    9.867735    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.984036    2.022551   11.977541    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.017988    0.001020   11.975056    ( 0.0000,  0.0000,  0.0000)
   4 Au     2.974722   -0.008819   14.024770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.015926    2.002370   14.005593    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.993923    2.029217   16.057588    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.024081   -0.000177   16.075491    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.962643   -0.026392   18.133786    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.028887    1.944873   18.053515    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990400    4.027724    9.974958    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996405    6.021152   10.038816    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975578    6.005107   11.973780    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.000388    4.013923   11.964912    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973634    4.024646   14.015858    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.999220    6.014116   14.025301    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973072    5.999578   16.062851    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000698    4.013722   16.085193    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.919806    4.032401   18.058107    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.018892    6.066055   18.030698    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996704    4.014506   19.869074    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.002127   -0.003392    9.985332    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.946852    2.005398   10.019296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.000502    1.994026   11.986207    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.955726   -0.010326   11.980951    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010910    0.013521   14.013290    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964773    2.003128   14.025413    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.997569    1.991940   16.047074    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.955550   -0.013157   16.036306    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024487   -0.001277   18.027463    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.943116    1.994750   18.025380    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003852    4.013713   10.011908    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.979326    6.017302    9.880790    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011628    6.024928   11.983182    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979870    4.024155   11.981464    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.011962    3.997212   14.026366    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977662    6.014937   14.001933    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015104    6.028409   16.046260    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.978435    4.028991   16.062149    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.055769    4.009295   18.023996    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.958707    6.021312   18.027006    ( 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 12:09:20  -118.139249  -2.73
iter:   2 12:10:05  -121.660758  -2.48  -2.42
iter:   3 12:10:56  -117.972298  -2.79  -1.96
iter:   4 12:11:42  -117.784590  -3.66  -2.60
iter:   5 12:12:27  -117.781107c -4.26  -3.14
iter:   6 12:13:11  -117.775273c -4.72  -3.15
iter:   7 12:13:57  -117.772891c -4.89  -3.40
iter:   8 12:14:42  -117.772240c -5.34  -3.53
iter:   9 12:15:28  -117.772177c -5.76  -3.67
iter:  10 12:16:14  -117.772284c -5.86  -3.78
iter:  11 12:17:00  -117.772323c -5.96  -3.76
iter:  12 12:17:45  -117.772222c -6.23  -3.95
iter:  13 12:18:31  -117.772186c -6.80  -4.16c
iter:  14 12:19:17  -117.772047c -6.41  -4.13c
iter:  15 12:20:02  -117.771900c -6.64  -4.37c
iter:  16 12:20:48  -117.771861c -7.16  -4.50c
iter:  17 12:21:33  -117.771813c -7.28  -4.59c
iter:  18 12:22:18  -117.771822c -7.63c -4.53c

Converged after 18 iterations.

Dipole moment: (-4.367120, 2.831375, 0.056540) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -202.981001
Potential:      +30.123971
External:        +0.000000
XC:             +59.043816
Entropy (-ST):   -2.211517
Local:           -2.852849
--------------------------
Free energy:   -118.877580
Extrapolated:  -117.771822

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36170    1.33807
  0   304     -0.33525    1.21623
  0   305     -0.32839    1.18326
  0   306     -0.30064    1.04660

  1   303     -0.35971    1.32924
  1   304     -0.31674    1.12643
  1   305     -0.29586    1.02273
  1   306     -0.26070    0.84810


Fermi level: -0.29131

No gap

Forces in eV/Ang:
  0 Pd   -0.00182    0.00732   -0.02398
  1 Au   -0.00941    0.00492    0.02150
  2 Au   -0.00179    0.00350   -0.01775
  3 Pd   -0.00343   -0.00652    0.00378
  4 Au    0.01058   -0.02284   -0.03380
  5 Pd   -0.00357    0.02247    0.03155
  6 Au   -0.01359   -0.00511    0.02536
  7 Pd    0.00745   -0.01469   -0.02811
  8 Au   -0.01231    0.00624    0.02367
  9 Pd   -0.00588   -0.00391    0.01488
 10 Pd    0.00577   -0.00521   -0.01247
 11 Pd   -0.00357   -0.00117   -0.00787
 12 Pd    0.00520    0.00322    0.00208
 13 Pd   -0.00371   -0.00098   -0.00137
 14 Pd    0.01928   -0.00604    0.01895
 15 Au   -0.03372    0.00072   -0.02553
 16 Pd   -0.00357    0.01868    0.00679
 17 Pd   -0.00966    0.00189    0.03131
 18 Pd    0.00055   -0.00601   -0.00084
 19 Pd   -0.00603    0.00621    0.01126
 20 Au   -0.00159    0.00475    0.02471
 21 Pd   -0.00506   -0.00409   -0.00679
 22 Pd    0.01820   -0.00116   -0.01102
 23 Pd    0.00194    0.00730    0.00674
 24 Pd    0.00324    0.00309   -0.00308
 25 Pd    0.00162    0.00723   -0.00194
 26 Pd   -0.01090    0.01542   -0.03731
 27 Pd    0.01688   -0.01268   -0.00582
 28 Pd   -0.00128    0.00067   -0.00280
 29 Pd    0.00835   -0.00541    0.00404
 30 Pd    0.01386   -0.00459    0.02574
 31 Pd   -0.01198    0.00342   -0.02391
 32 Au    0.01005    0.00106    0.01761
 33 Pd    0.00385    0.00290   -0.00797
 34 Pd   -0.00782   -0.00504    0.00529
 35 Au    0.00100   -0.02811   -0.01762
 36 Pd    0.02590    0.00773    0.01574
 37 Pd    0.01096    0.01086    0.00744
 38 Pd   -0.00382   -0.00333   -0.02468
 39 Pd    0.00109   -0.00509   -0.02348
 40 Pd   -0.00819    0.00484    0.01992

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.459    16.458   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.509    78.509   1.4% ||
Hamiltonian:                                11.494     0.062   0.0% |
 Atomic:                                     2.135     1.409   0.0% |
  XC Correction:                             0.726     0.726   0.0% |
 Calculate atomic Hamiltonians:              6.231     6.231   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.041     0.041   0.0% |
 XC 3D grid:                                 3.024     3.024   0.1% |
LCAO initialization:                        74.570     0.374   0.0% |
 LCAO eigensolver:                           6.597     0.002   0.0% |
  Calculate projections:                     0.047     0.047   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.430     0.430   0.0% |
  Potential matrix:                          6.011     6.011   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                              66.155    66.155   1.2% |
 Set positions (LCAO WFS):                   1.443     0.330   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.801     0.801   0.0% |
  ST tci:                                    0.239     0.239   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.689     0.689   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5266.891   404.736   7.4% |--|
 Davidson:                                4177.667   795.232  14.5% |-----|
  Apply H:                                 416.431   406.905   7.4% |--|
   HMM T:                                    9.526     9.526   0.2% |
  Subspace diag:                           740.084     0.030   0.0% |
   calc_h_matrix:                          549.783   123.146   2.2% ||
    Apply H:                               426.637   416.691   7.6% |--|
     HMM T:                                  9.946     9.946   0.2% |
   diagonalize:                             15.257    15.257   0.3% |
   rotate_psi:                             175.014   175.014   3.2% ||
  calc. matrices:                         1567.286   727.676  13.3% |----|
   Apply H:                                839.609   820.408  15.0% |-----|
    HMM T:                                  19.202    19.202   0.4% |
  diagonalize:                             341.151   341.151   6.2% |-|
  rotate_psi:                              317.483   317.483   5.8% |-|
 Density:                                  433.641     0.006   0.0% |
  Atomic density matrices:                   2.152     2.152   0.0% |
  Mix:                                     172.922   172.922   3.2% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          258.477   258.470   4.7% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              235.825     1.356   0.0% |
  Atomic:                                   40.106    23.793   0.4% |
   XC Correction:                           16.313    16.313   0.3% |
  Calculate atomic Hamiltonians:           127.948   127.948   2.3% ||
  Communicate:                               0.213     0.213   0.0% |
  Poisson:                                   0.894     0.894   0.0% |
  XC 3D grid:                               65.308    65.308   1.2% |
 Orthonormalize:                            15.022     0.002   0.0% |
  calc_s_matrix:                             2.677     2.677   0.0% |
  inverse-cholesky:                          0.262     0.262   0.0% |
  projections:                               8.164     8.164   0.1% |
  rotate_psi_s:                              3.917     3.917   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.229    32.229   0.6% |
-------------------------------------------------------------------
Total:                                              5480.867 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 12:22:34 2023
