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

User:   lacmarco@node505.cluster
Date:   Mon Mar 27 11:14:46 2023
Arch:   x86_64
Pid:    35198
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: -8282309.293808

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): 2

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

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

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: 183.91 MiB
  Calculator: 474.70 MiB
    Density: 27.02 MiB
      Arrays: 11.11 MiB
      Localized functions: 11.64 MiB
      Mixer: 4.27 MiB
    Hamiltonian: 7.55 MiB
      Arrays: 7.26 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.28 MiB
    Wavefunctions: 440.13 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 1.06 MiB
      Projectors: 1.41 MiB
      PW-descriptor: 8.78 MiB

Total number of cores used: 16
Parallelization over k-points: 4
Domain decomposition: 1 x 1 x 4

Number of atoms: 41
Number of atomic orbitals: 471
Number of bands in calculation: 377
Number of valence electrons: 621
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Pd Au     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    AuAu      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 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 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 Au     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 Au     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     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 Au     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 Au     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 Pd     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 Pd     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 11:16:27  -152.732942
iter:   2 11:16:57  -143.807494  -1.30  -1.21
iter:   3 11:17:26  -146.679039  -1.50  -1.27
iter:   4 11:17:55  -166.449854  -0.98  -1.26
iter:   5 11:18:25  -143.585993  -0.54  -1.24
iter:   6 11:18:55  -128.049219  -1.62  -1.66
iter:   7 11:19:24  -120.692634  -1.54  -1.79
iter:   8 11:19:54  -120.646845  -2.52  -1.81
iter:   9 11:20:23  -120.224066  -2.24  -1.88
iter:  10 11:20:52  -118.272722  -2.31  -1.94
iter:  11 11:21:22  -118.154508  -2.53  -2.11
iter:  12 11:21:51  -118.168983c -3.02  -2.21
iter:  13 11:22:20  -118.069879c -3.47  -2.23
iter:  14 11:22:50  -118.595519  -3.01  -2.32
iter:  15 11:23:20  -117.917683  -3.04  -2.22
iter:  16 11:23:49  -117.887674  -3.78  -2.55
iter:  17 11:24:18  -117.866807c -3.80  -2.70
iter:  18 11:24:48  -117.863718c -3.93  -2.85
iter:  19 11:25:18  -117.863201c -4.46  -2.99
iter:  20 11:25:48  -117.859477c -4.50  -3.08
iter:  21 11:26:18  -117.863825c -4.97  -3.27
iter:  22 11:26:47  -117.856983c -5.20  -3.20
iter:  23 11:27:16  -117.856474c -5.26  -3.56
iter:  24 11:27:46  -117.856481c -6.01  -3.77
iter:  25 11:28:15  -117.856616c -6.10  -3.84
iter:  26 11:28:45  -117.856811c -6.10  -3.91
iter:  27 11:29:15  -117.857021c -6.63  -4.00
iter:  28 11:29:44  -117.856872c -6.80  -3.80
iter:  29 11:30:14  -117.856828c -6.86  -4.06c
iter:  30 11:30:44  -117.856832c -6.87  -4.14c
iter:  31 11:31:13  -117.856812c -6.86  -4.20c
iter:  32 11:31:43  -117.856803c -7.30  -4.29c
iter:  33 11:32:13  -117.856917c -6.89  -4.32c
iter:  34 11:32:43  -117.856763c -7.35  -4.16c
iter:  35 11:33:12  -117.856768c -7.70c -4.41c

Converged after 35 iterations.

Dipole moment: (-5.185790, -0.000000, 0.225378) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -187.380625
Potential:      +11.058949
External:        +0.000000
XC:             +62.938345
Entropy (-ST):   -2.339469
Local:           -3.303703
--------------------------
Free energy:   -119.026503
Extrapolated:  -117.856768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.21152    1.12472
  0   309     -0.20267    1.08094
  0   310     -0.18178    0.97671
  0   311     -0.16282    0.88243

  1   308     -0.28754    1.46642
  1   309     -0.25495    1.32974
  1   310     -0.22318    1.18165
  1   311     -0.20372    1.08619


Fermi level: -0.18644

No gap

Forces in eV/Ang:
  0 Pd    0.00490    0.00000   -0.01914
  1 Pd    0.08672    0.02065    0.03097
  2 Pd   -0.12996    0.06962   -0.08153
  3 Au    0.00366    0.00000   -0.47678
  4 Pd   -0.13987    0.00000    0.13844
  5 Au   -0.00600    0.19434    0.17599
  6 Pd   -0.02385   -0.06368    0.05826
  7 Pd   -0.00696    0.00000    0.48006
  8 Pd    0.15133    0.00000   -0.11174
  9 Pd    0.12537   -0.10818    0.10666
 10 Au   -0.00361    0.00000   -0.30828
 11 Pd    0.08672   -0.02065    0.03097
 12 Pd   -0.12996   -0.06962   -0.08153
 13 Pd    0.17130    0.00000   -0.22621
 14 Pd   -0.27089    0.00000   -0.01989
 15 Au   -0.00600   -0.19434    0.17599
 16 Pd   -0.02385    0.06368    0.05826
 17 Pd    0.17229    0.00000    0.10004
 18 Au   -0.11126    0.00000    0.56964
 19 Pd    0.12537    0.10818    0.10666
 20 Pd    0.06764    0.00000   -1.05833
 21 Pd   -0.00215    0.00000   -0.01124
 22 Pd   -0.08417    0.04418    0.07883
 23 Pd    0.12508    0.22981   -0.19677
 24 Au   -0.00921    0.00000   -0.16678
 25 Pd    0.15680    0.00000    0.13391
 26 Pd    0.00540    0.27493   -0.00442
 27 Pd    0.02002    0.08256    0.17781
 28 Au   -0.00800    0.00000    0.14968
 29 Pd   -0.14042    0.00000   -0.11229
 30 Pd   -0.11194    0.03965   -0.09246
 31 Pd   -0.00146    0.00000    0.25141
 32 Pd   -0.08417   -0.04418    0.07883
 33 Pd    0.12508   -0.22981   -0.19677
 34 Pd   -0.16031    0.00000    0.05107
 35 Pd    0.28308    0.00000   -0.01146
 36 Pd    0.00540   -0.27493   -0.00442
 37 Pd    0.02002   -0.08256    0.17781
 38 Pd   -0.13883    0.00000    0.05135
 39 Pd   -0.02054    0.00000    0.07003
 40 Pd   -0.11194   -0.03965   -0.09246

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988699    0.000000    9.998086    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002329    2.007513   10.003097    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975213    2.012409   11.997294    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.994022    0.000000   11.957770    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974222    0.000000   14.024739    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993057    2.024882   14.028493    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985824    1.999079   16.022168    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992960    0.000000   16.064348    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.003342    0.000000   18.010615    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006193    1.994629   18.032456    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987848    4.010895    9.969172    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002329    6.014277   10.003097    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975213    6.009381   11.997294    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.010786    4.010895   11.982826    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961120    4.010895   14.008906    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993057    5.996908   14.028493    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985824    6.022710   16.022168    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.010886    4.010895   16.026346    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.977083    4.010895   18.078753    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006193    6.027160   18.032456    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000421    4.010895   19.921403    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998889    0.000000    9.998876    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974345    2.009865   10.007883    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011612    2.028428   11.985770    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981840    0.000000   11.988769    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.014784    0.000000   14.024286    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983302    2.032940   14.010453    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001106    2.013703   16.034123    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.981962    0.000000   16.031311    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985062    0.000000   18.010561    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971568    2.009412   18.012543    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998958    4.010895   10.025141    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974345    6.011925   10.007883    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011612    5.993361   11.985770    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.966731    4.010895   12.010555    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.027412    4.010895   14.009748    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983302    5.988849   14.010453    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001106    6.008087   16.034123    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968879    4.010895   16.021477    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.997050    4.010895   18.028792    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971568    6.012377   18.012543    ( 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 11:33:56  -125.699242  -1.56
iter:   2 11:34:27  -176.418455  -1.06  -1.79
iter:   3 11:34:58  -124.100472  -1.61  -1.35
iter:   4 11:35:28  -119.237552  -2.12  -1.92
iter:   5 11:35:59  -118.459318  -2.71  -2.27
iter:   6 11:36:30  -118.291318  -3.65  -2.42
iter:   7 11:37:00  -118.137176  -2.97  -2.56
iter:   8 11:37:30  -118.090372c -4.07  -2.70
iter:   9 11:38:01  -118.066485c -3.93  -2.85
iter:  10 11:38:32  -118.062143c -3.94  -2.99
iter:  11 11:39:02  -118.067044c -4.68  -3.14
iter:  12 11:39:33  -118.064178c -4.97  -3.05
iter:  13 11:40:04  -118.058032c -5.12  -3.14
iter:  14 11:40:34  -118.058495c -4.93  -3.30
iter:  15 11:41:04  -118.058169c -5.10  -3.39
iter:  16 11:41:35  -118.058123c -5.22  -3.49
iter:  17 11:42:05  -118.058058c -5.45  -3.69
iter:  18 11:42:36  -118.058910c -5.70  -3.84
iter:  19 11:43:06  -118.057841c -5.65  -3.53
iter:  20 11:43:37  -118.057425c -6.01  -3.90
iter:  21 11:44:07  -118.057425c -6.69  -4.14c
iter:  22 11:44:38  -118.057279c -6.47  -4.18c
iter:  23 11:45:09  -118.057305c -6.71  -4.37c
iter:  24 11:45:39  -118.057384c -7.01  -4.50c
iter:  25 11:46:09  -118.057343c -7.36  -4.60c
iter:  26 11:46:39  -118.057434c -7.32  -4.50c
iter:  27 11:47:10  -118.057409c -7.76c -4.67c

Converged after 27 iterations.

Dipole moment: (-5.358155, -0.000000, 0.215938) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -189.629220
Potential:      +12.963114
External:        +0.000000
XC:             +63.088720
Entropy (-ST):   -2.348576
Local:           -3.305735
--------------------------
Free energy:   -119.231697
Extrapolated:  -118.057409

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.21393    1.11380
  0   309     -0.19834    1.03636
  0   310     -0.18220    0.95570
  0   311     -0.17004    0.89527

  1   308     -0.29442    1.47519
  1   309     -0.25558    1.31183
  1   310     -0.22332    1.15990
  1   311     -0.20745    1.08173


Fermi level: -0.19107

No gap

Forces in eV/Ang:
  0 Pd   -0.04331    0.00000   -0.08449
  1 Pd    0.03058    0.06056   -0.05957
  2 Pd    0.00863    0.05213   -0.01547
  3 Au    0.03368    0.00000    0.14961
  4 Pd    0.03549    0.00000   -0.02509
  5 Au    0.01998   -0.04825   -0.04747
  6 Pd   -0.00024    0.09022    0.11055
  7 Pd    0.02332    0.00000    0.06996
  8 Pd    0.04291    0.00000    0.02284
  9 Pd    0.03707   -0.09754    0.02799
 10 Au   -0.02341    0.00000   -0.19129
 11 Pd    0.03058   -0.06056   -0.05957
 12 Pd    0.00863   -0.05213   -0.01547
 13 Pd   -0.04015    0.00000   -0.02549
 14 Pd   -0.02864    0.00000    0.01073
 15 Au    0.01998    0.04825   -0.04747
 16 Pd   -0.00024   -0.09022    0.11055
 17 Pd   -0.04247    0.00000    0.17233
 18 Au   -0.23047    0.00000    0.12763
 19 Pd    0.03707    0.09754    0.02799
 20 Pd    0.14129    0.00000   -0.51231
 21 Pd    0.04324    0.00000   -0.08205
 22 Pd   -0.02883    0.05748   -0.03016
 23 Pd   -0.01703   -0.02619    0.03297
 24 Au   -0.03678    0.00000    0.05423
 25 Pd   -0.03689    0.00000   -0.02061
 26 Pd   -0.01050   -0.00413    0.02365
 27 Pd    0.00556    0.00921    0.04470
 28 Au   -0.03397    0.00000    0.01014
 29 Pd   -0.03211    0.00000    0.02726
 30 Pd   -0.05571    0.03663    0.00020
 31 Pd    0.02684    0.00000   -0.00215
 32 Pd   -0.02883   -0.05748   -0.03016
 33 Pd   -0.01703    0.02619    0.03297
 34 Pd    0.05980    0.00000   -0.08566
 35 Pd    0.02810    0.00000    0.02314
 36 Pd   -0.01050    0.00413    0.02365
 37 Pd    0.00556   -0.00921    0.04470
 38 Pd    0.03055    0.00000    0.17165
 39 Pd    0.11329    0.00000    0.03065
 40 Pd   -0.05571   -0.03663    0.00020

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983398    0.000000    9.987054    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.008242    2.015587    9.996388    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.973166    2.020606   11.993397    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.998324    0.000000   11.965018    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975297    0.000000   14.024931    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.995413    2.023521   14.026788    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985221    2.008835   16.037401    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995711    0.000000   16.084652    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.012352    0.000000   18.010785    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013848    1.979823   18.038524    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984832    4.010895    9.937821    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.008242    6.006203    9.996388    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973166    6.001183   11.993397    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009884    4.010895   11.974194    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.951019    4.010895   14.009769    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.995413    5.998269   14.026788    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985221    6.012955   16.037401    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009717    4.010895   16.050315    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.945570    4.010895   18.108428    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013848    6.041967   18.038524    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.019727    4.010895   19.831840    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.004248    0.000000    9.988340    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.968713    2.018120   10.006006    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012491    2.030682   11.985161    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977017    0.000000   11.991541    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013942    0.000000   14.024929    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982118    2.039039   14.013305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002284    2.016842   16.043994    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.977519    0.000000   16.036181    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.977665    0.000000   18.011269    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.961904    2.014949   18.010344    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002281    4.010895   10.030922    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968713    6.003669   10.006006    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012491    5.991108   11.985161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970356    4.010895   12.001066    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.037739    4.010895   14.012368    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982118    5.982751   14.013305    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002284    6.004948   16.043994    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969361    4.010895   16.044189    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.010730    4.010895   18.034312    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.961904    6.006840   18.010344    ( 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 11:47:54  -124.573510  -1.94
iter:   2 11:48:25  -180.139537  -1.09  -1.82
iter:   3 11:48:55  -124.242995  -1.69  -1.34
iter:   4 11:49:25  -118.828185  -2.18  -1.95
iter:   5 11:49:55  -118.267387  -2.89  -2.44
iter:   6 11:50:26  -118.245023  -3.69  -2.70
iter:   7 11:50:57  -118.158300c -3.47  -2.71
iter:   8 11:51:26  -118.138023c -4.54  -2.84
iter:   9 11:51:57  -118.124771c -4.24  -2.97
iter:  10 11:52:27  -118.120884c -4.39  -3.20
iter:  11 11:52:58  -118.120304c -5.02  -3.35
iter:  12 11:53:29  -118.126027c -4.93  -3.39
iter:  13 11:53:59  -118.118823c -5.16  -3.16
iter:  14 11:54:29  -118.118538c -5.24  -3.56
iter:  15 11:54:59  -118.118506c -5.58  -3.59
iter:  16 11:55:29  -118.118237c -5.97  -3.79
iter:  17 11:55:59  -118.117981c -5.84  -3.92
iter:  18 11:56:29  -118.118283c -5.98  -4.06c
iter:  19 11:56:58  -118.117636c -6.62  -3.89
iter:  20 11:57:27  -118.117653c -7.08  -4.27c
iter:  21 11:57:57  -118.117575c -6.55  -4.33c
iter:  22 11:58:26  -118.117623c -6.98  -4.49c
iter:  23 11:58:55  -118.117655c -7.41c -4.61c

Converged after 23 iterations.

Dipole moment: (-5.488951, -0.000000, 0.202521) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -190.435421
Potential:      +13.498711
External:        +0.000000
XC:             +63.295444
Entropy (-ST):   -2.347300
Local:           -3.302738
--------------------------
Free energy:   -119.291305
Extrapolated:  -118.117655

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.22458    1.13080
  0   309     -0.19744    0.99586
  0   310     -0.18635    0.94049
  0   311     -0.17738    0.89590

  1   308     -0.30565    1.49064
  1   309     -0.26013    1.29978
  1   310     -0.23092    1.16184
  1   311     -0.21545    1.08569


Fermi level: -0.19827

No gap

Forces in eV/Ang:
  0 Pd   -0.00984    0.00000    0.00935
  1 Pd    0.00197    0.00283   -0.02208
  2 Pd    0.03023    0.00231   -0.04406
  3 Au   -0.02498    0.00000   -0.00089
  4 Pd    0.01634    0.00000    0.02456
  5 Au   -0.01370    0.01823    0.03621
  6 Pd    0.02294    0.03821    0.03869
  7 Pd   -0.01450    0.00000   -0.12516
  8 Pd   -0.04666    0.00000    0.04076
  9 Pd   -0.01818   -0.08346   -0.04213
 10 Au   -0.00094    0.00000   -0.11406
 11 Pd    0.00197   -0.00283   -0.02208
 12 Pd    0.03023   -0.00231   -0.04406
 13 Pd   -0.07437    0.00000    0.02371
 14 Pd    0.06277    0.00000    0.04665
 15 Au   -0.01370   -0.01823    0.03621
 16 Pd    0.02294   -0.03821    0.03869
 17 Pd   -0.06782    0.00000    0.07871
 18 Au   -0.17598    0.00000    0.00041
 19 Pd   -0.01818    0.08346   -0.04213
 20 Pd    0.12217    0.00000   -0.04920
 21 Pd    0.00820    0.00000   -0.03042
 22 Pd   -0.00144    0.01076   -0.03295
 23 Pd   -0.02498   -0.04618    0.04040
 24 Au    0.02483    0.00000    0.01830
 25 Pd   -0.02166    0.00000    0.01976
 26 Pd    0.00960   -0.04918    0.03815
 27 Pd   -0.02504   -0.00383   -0.04491
 28 Au    0.03475    0.00000   -0.02421
 29 Pd    0.05124    0.00000    0.07766
 30 Pd   -0.03244   -0.04883    0.06070
 31 Pd    0.01442    0.00000   -0.05417
 32 Pd   -0.00144   -0.01076   -0.03295
 33 Pd   -0.02498    0.04618    0.04040
 34 Pd    0.06673    0.00000   -0.04748
 35 Pd   -0.05833    0.00000    0.04433
 36 Pd    0.00960    0.04918    0.03815
 37 Pd   -0.02504    0.00383   -0.04491
 38 Pd    0.02570    0.00000    0.02153
 39 Pd    0.17332    0.00000   -0.05662
 40 Pd   -0.03244    0.04883    0.06070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.981008    0.000000    9.985476    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.010660    2.017993    9.992412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.975198    2.023435   11.986318    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.996281    0.000000   11.962132    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976249    0.000000   14.029288    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994217    2.027262   14.032490    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987680    2.015193   16.046223    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.994498    0.000000   16.078436    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.010110    0.000000   18.014793    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014552    1.965128   18.035742    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.983985    4.010895    9.913672    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.010660    6.003796    9.992412    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975198    5.998355   11.986318    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.002130    4.010895   11.973003    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.953875    4.010895   14.015520    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.994217    5.994528   14.032490    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987680    6.006596   16.046223    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002716    4.010895   16.066467    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.915609    4.010895   18.120654    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014552    6.056662   18.035742    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.039842    4.010895   19.795211    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.006475    0.000000    9.982059    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966448    2.021764   10.002257    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010791    2.027669   11.988151    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.978870    0.000000   11.992875    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012547    0.000000   14.028758    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.983075    2.036968   14.018614    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999663    2.017868   16.042413    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.980690    0.000000   16.035727    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.980946    0.000000   18.019934    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.954637    2.010595   18.016436    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004810    4.010895   10.027944    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.966448    6.000026   10.002257    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010791    5.994120   11.988151    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.977902    4.010895   11.993511    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.035597    4.010895   14.018317    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983075    5.984822   14.018614    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999663    6.003922   16.042413    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971337    4.010895   16.052564    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035013    4.010895   18.029279    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954637    6.011195   18.016436    ( 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 11:59:38  -119.923081  -2.43
iter:   2 12:00:09  -145.006280  -1.60  -2.08
iter:   3 12:00:38  -120.528294  -2.19  -1.54
iter:   4 12:01:07  -118.234103  -2.64  -2.12
iter:   5 12:01:36  -118.159168  -3.47  -2.77
iter:   6 12:02:06  -118.153424c -4.34  -3.03
iter:   7 12:02:35  -118.148459c -4.71  -3.17
iter:   8 12:03:04  -118.146239c -4.58  -3.28
iter:   9 12:03:34  -118.146662c -5.06  -3.36
iter:  10 12:04:03  -118.143578c -5.24  -3.39
iter:  11 12:04:32  -118.143709c -5.86  -3.67
iter:  12 12:05:02  -118.143267c -5.43  -3.71
iter:  13 12:05:32  -118.143309c -5.98  -3.83
iter:  14 12:06:01  -118.142993c -6.09  -3.91
iter:  15 12:06:30  -118.142980c -6.42  -3.98
iter:  16 12:06:58  -118.142921c -6.79  -4.37c
iter:  17 12:07:29  -118.142936c -7.06  -4.34c
iter:  18 12:07:58  -118.143003c -7.31  -4.52c
iter:  19 12:08:28  -118.142985c -7.62c -4.62c

Converged after 19 iterations.

Dipole moment: (-5.323648, -0.000000, 0.193517) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -192.241897
Potential:      +14.955838
External:        +0.000000
XC:             +63.613137
Entropy (-ST):   -2.342497
Local:           -3.298815
--------------------------
Free energy:   -119.314233
Extrapolated:  -118.142985

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.23462    1.14193
  0   309     -0.20316    0.98557
  0   310     -0.19260    0.93290
  0   311     -0.18277    0.88414

  1   308     -0.31697    1.50400
  1   309     -0.26630    1.29248
  1   310     -0.24014    1.16882
  1   311     -0.22308    1.08496


Fermi level: -0.20604

No gap

Forces in eV/Ang:
  0 Pd   -0.00665    0.00000   -0.00091
  1 Pd    0.00453   -0.00469   -0.01841
  2 Pd    0.01918   -0.00336   -0.01609
  3 Au   -0.01638    0.00000    0.01918
  4 Pd    0.02599    0.00000   -0.00881
  5 Au   -0.02437    0.00700   -0.00762
  6 Pd   -0.00722   -0.00244    0.02840
  7 Pd   -0.00709    0.00000   -0.08597
  8 Pd   -0.05252    0.00000    0.03420
  9 Pd   -0.01992   -0.02821   -0.03044
 10 Au    0.01274    0.00000   -0.06836
 11 Pd    0.00453    0.00469   -0.01841
 12 Pd    0.01918    0.00336   -0.01609
 13 Pd   -0.02731    0.00000    0.00837
 14 Pd    0.01685    0.00000    0.02007
 15 Au   -0.02437   -0.00700   -0.00762
 16 Pd   -0.00722    0.00244    0.02840
 17 Pd   -0.03302    0.00000    0.08458
 18 Au   -0.01861    0.00000    0.04055
 19 Pd   -0.01992    0.02821   -0.03044
 20 Pd    0.05953    0.00000    0.02858
 21 Pd    0.00367    0.00000   -0.00426
 22 Pd   -0.00245   -0.01456   -0.02497
 23 Pd   -0.01367   -0.01253    0.03082
 24 Au    0.01849    0.00000    0.00411
 25 Pd   -0.02399    0.00000   -0.01001
 26 Pd    0.02021   -0.01080    0.00084
 27 Pd   -0.00125   -0.02405   -0.01835
 28 Au    0.01637    0.00000    0.01019
 29 Pd    0.04190    0.00000    0.03490
 30 Pd   -0.02566   -0.08708    0.05558
 31 Pd   -0.00648    0.00000   -0.02665
 32 Pd   -0.00245    0.01456   -0.02497
 33 Pd   -0.01367    0.01253    0.03082
 34 Pd    0.01969    0.00000    0.01873
 35 Pd   -0.02361    0.00000    0.00107
 36 Pd    0.02021    0.01080    0.00084
 37 Pd   -0.00125    0.02405   -0.01835
 38 Pd    0.01098    0.00000   -0.05855
 39 Pd    0.09281    0.00000   -0.05303
 40 Pd   -0.02566    0.08708    0.05558

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.978426    0.000000    9.983306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013338    2.019194    9.987278    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.978279    2.025206   11.980362    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.993448    0.000000   11.963276    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.980395    0.000000   14.029990    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.990117    2.030317   14.033776    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987234    2.018072   16.056130    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993231    0.000000   16.066670    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002515    0.000000   18.021365    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013023    1.952995   18.030983    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985348    4.010895    9.888796    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.013338    6.002595    9.987278    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978279    5.996584   11.980362    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995456    4.010895   11.971980    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.955330    4.010895   14.020873    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.990117    5.991473   14.033776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.987234    6.003718   16.056130    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995362    4.010895   16.089358    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.897413    4.010895   18.137518    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013023    6.068795   18.030983    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.059405    4.010895   19.771348    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.008535    0.000000    9.977741    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.964207    2.021927    9.996933    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.008556    2.025717   11.993385    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981889    0.000000   11.993730    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.008660    0.000000   14.029114    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.986560    2.036288   14.021006    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998739    2.015058   16.040792    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.983896    0.000000   16.038393    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.987441    0.000000   18.028365    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.946226    1.995788   18.026994    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.005085    4.010895   10.024245    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.964207    5.999862    9.996933    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008556    5.996072   11.993385    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983652    4.010895   11.992820    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.033381    4.010895   14.020922    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.986560    5.985502   14.021006    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998739    6.006732   16.040792    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973355    4.010895   16.049161    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060421    4.010895   18.019847    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.946226    6.026002   18.026994    ( 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 12:09:10  -119.161132  -2.51
iter:   2 12:09:39  -135.618514  -1.85  -2.20
iter:   3 12:10:08  -119.353247  -2.37  -1.64
iter:   4 12:10:36  -118.183013  -2.89  -2.25
iter:   5 12:11:06  -118.170666  -3.70  -2.99
iter:   6 12:11:35  -118.162507c -4.64  -3.07
iter:   7 12:12:04  -118.160607c -5.07  -3.27
iter:   8 12:12:33  -118.158622c -4.64  -3.35
iter:   9 12:13:02  -118.157309c -5.11  -3.58
iter:  10 12:13:31  -118.157154c -5.56  -3.70
iter:  11 12:14:01  -118.157763c -5.74  -3.85
iter:  12 12:14:34  -118.157144c -6.05  -3.89
iter:  13 12:15:09  -118.157064c -6.25  -3.85
iter:  14 12:15:42  -118.156938c -6.53  -4.18c
iter:  15 12:16:16  -118.157009c -6.74  -4.20c
iter:  16 12:16:49  -118.156998c -6.90  -4.46c
iter:  17 12:17:23  -118.156969c -7.42c -4.63c

Converged after 17 iterations.

Dipole moment: (-5.109053, -0.000000, 0.186235) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8282309.293808)

Kinetic:       -194.452978
Potential:      +16.782811
External:        +0.000000
XC:             +63.987303
Entropy (-ST):   -2.337498
Local:           -3.305356
--------------------------
Free energy:   -119.325718
Extrapolated:  -118.156969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.24259    1.15111
  0   309     -0.20888    0.98373
  0   310     -0.19944    0.93659
  0   311     -0.18592    0.86968

  1   308     -0.32646    1.51654
  1   309     -0.27275    1.29413
  1   310     -0.24791    1.17698
  1   311     -0.22836    1.08093


Fermi level: -0.21214

No gap

Forces in eV/Ang:
  0 Pd    0.00482    0.00000    0.00001
  1 Pd    0.00580   -0.01252    0.00239
  2 Pd   -0.00583    0.00848   -0.02067
  3 Au    0.00243    0.00000   -0.02259
  4 Pd   -0.01205    0.00000   -0.00784
  5 Au   -0.01560    0.03173    0.00844
  6 Pd   -0.02193   -0.01500    0.01312
  7 Pd   -0.00835    0.00000   -0.00160
  8 Pd   -0.01666    0.00000    0.02428
  9 Pd   -0.00755    0.00282   -0.00619
 10 Au    0.00296    0.00000    0.00125
 11 Pd    0.00580    0.01252    0.00239
 12 Pd   -0.00583   -0.00848   -0.02067
 13 Pd    0.00400    0.00000   -0.01893
 14 Pd    0.00704    0.00000    0.00577
 15 Au   -0.01560   -0.03173    0.00844
 16 Pd   -0.02193    0.01500    0.01312
 17 Pd    0.00680    0.00000    0.02093
 18 Au    0.01360    0.00000    0.02807
 19 Pd   -0.00755   -0.00282   -0.00619
 20 Pd    0.03032    0.00000    0.03908
 21 Pd   -0.00648    0.00000    0.03198
 22 Pd   -0.00153   -0.01062    0.00872
 23 Pd    0.00743    0.00962   -0.00506
 24 Au    0.00067    0.00000   -0.00115
 25 Pd    0.01345    0.00000   -0.01586
 26 Pd    0.01368   -0.01481   -0.01779
 27 Pd    0.00566   -0.01542   -0.01390
 28 Au   -0.00061    0.00000   -0.03973
 29 Pd   -0.01683    0.00000   -0.00009
 30 Pd    0.00946   -0.03729    0.03077
 31 Pd   -0.00525    0.00000    0.01814
 32 Pd   -0.00153    0.01062    0.00872
 33 Pd    0.00743   -0.00962   -0.00506
 34 Pd   -0.00472    0.00000   -0.00154
 35 Pd   -0.02149    0.00000   -0.00043
 36 Pd    0.01368    0.01481   -0.01779
 37 Pd    0.00566    0.01542   -0.01390
 38 Pd    0.02034    0.00000   -0.01373
 39 Pd    0.00663    0.00000   -0.02826
 40 Pd    0.00946    0.03729    0.03077

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:     7.938     7.733   0.2% |
 Symmetrize density:                         0.205     0.205   0.0% |
Forces:                                     41.559    41.559   1.1% |
Hamiltonian:                                 6.904     0.046   0.0% |
 Atomic:                                     1.266     0.393   0.0% |
  XC Correction:                             0.873     0.873   0.0% |
 Calculate atomic Hamiltonians:              3.178     3.178   0.1% |
 Communicate:                                0.637     0.637   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.021     0.021   0.0% |
 XC 3D grid:                                 1.757     1.757   0.0% |
LCAO initialization:                        63.405     0.423   0.0% |
 LCAO eigensolver:                           6.641     0.001   0.0% |
  Calculate projections:                     0.000     0.000   0.0% |
  DenseAtomicCorrection:                     0.000     0.000   0.0% |
  Distribute overlap matrix:                 6.250     6.250   0.2% |
  Orbital Layouts:                           0.318     0.318   0.0% |
  Potential matrix:                          0.045     0.045   0.0% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              54.893    54.893   1.5% ||
 Set positions (LCAO WFS):                   1.448     1.157   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.001     0.001   0.0% |
  ST tci:                                    0.183     0.183   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.537     0.537   0.0% |
Redistribute:                                0.005     0.005   0.0% |
SCF-cycle:                                3627.172    47.033   1.2% |
 Davidson:                                3190.347   646.294  17.2% |------|
  Apply H:                                 244.523   239.782   6.4% |--|
   HMM T:                                    4.740     4.740   0.1% |
  Subspace diag:                           505.528     0.029   0.0% |
   calc_h_matrix:                          338.591    91.336   2.4% ||
    Apply H:                               247.255   242.239   6.4% |--|
     HMM T:                                  5.016     5.016   0.1% |
   diagonalize:                             20.560    20.560   0.5% |
   rotate_psi:                             146.347   146.347   3.9% |-|
  calc. matrices:                         1088.515   603.977  16.0% |-----|
   Apply H:                                484.538   474.944  12.6% |----|
    HMM T:                                   9.594     9.594   0.3% |
  diagonalize:                             416.778   416.778  11.1% |---|
  rotate_psi:                              288.709   288.709   7.7% |--|
 Density:                                  225.586     0.006   0.0% |
  Atomic density matrices:                   1.405     1.405   0.0% |
  Mix:                                      91.530    91.530   2.4% ||
  Multipole moments:                         0.130     0.130   0.0% |
  Pseudo density:                          132.514   126.622   3.4% ||
   Symmetrize density:                       5.892     5.892   0.2% |
 Hamiltonian:                              152.627     1.050   0.0% |
  Atomic:                                   26.182     6.019   0.2% |
   XC Correction:                           20.164    20.164   0.5% |
  Calculate atomic Hamiltonians:            75.463    75.463   2.0% ||
  Communicate:                               8.857     8.857   0.2% |
  Poisson:                                   0.473     0.473   0.0% |
  XC 3D grid:                               40.603    40.603   1.1% |
 Orthonormalize:                            11.580     0.002   0.0% |
  calc_s_matrix:                             1.872     1.872   0.0% |
  inverse-cholesky:                          0.543     0.543   0.0% |
  projections:                               6.126     6.126   0.2% |
  rotate_psi_s:                              3.036     3.036   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      19.369    19.369   0.5% |
-------------------------------------------------------------------
Total:                                              3766.891 100.0%

Memory usage: 650.66 MiB
Date: Mon Mar 27 12:17:33 2023
