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

User:   lacmarco@node030.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    98895
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): 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: 183.93 MiB
  Calculator: 511.83 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: 442.70 MiB
      Arrays psit_nG: 202.25 MiB
      Eigensolver: 226.63 MiB
      Projections: 2.12 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: 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       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Au     Pd Pd     Au  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Au     Au Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 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 Au     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 Au     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 Au     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 11:17:22  -153.507691
iter:   2 11:18:10  -144.821076  -1.27  -1.20
iter:   3 11:18:57  -138.326543  -1.66  -1.26
iter:   4 11:19:44  -123.362630  -0.54  -1.30
iter:   5 11:20:31  -120.828006  -1.79  -1.75
iter:   6 11:21:18  -126.914706  -1.87  -1.82
iter:   7 11:22:06  -119.174965  -2.20  -1.75
iter:   8 11:22:54  -119.961068  -2.46  -1.99
iter:   9 11:23:41  -118.806028  -2.79  -1.99
iter:  10 11:24:29  -118.731660  -2.83  -2.11
iter:  11 11:25:16  -118.553924c -2.95  -2.19
iter:  12 11:26:04  -118.576947c -2.93  -2.27
iter:  13 11:26:51  -118.313952c -3.18  -2.32
iter:  14 11:27:37  -118.079697  -2.96  -2.39
iter:  15 11:28:24  -118.069401c -3.93  -2.77
iter:  16 11:29:11  -118.060632c -4.13  -2.80
iter:  17 11:29:58  -118.054699c -4.59  -2.88
iter:  18 11:30:47  -118.045794c -4.21  -2.90
iter:  19 11:31:35  -118.046601c -4.36  -3.02
iter:  20 11:32:23  -118.047572c -4.84  -3.09
iter:  21 11:33:10  -118.046105c -5.23  -3.14
iter:  22 11:33:58  -118.046031c -5.21  -3.24
iter:  23 11:34:48  -118.052457c -4.77  -3.36
iter:  24 11:35:52  -118.044940c -5.38  -3.22
iter:  25 11:36:43  -118.044315c -5.67  -3.63
iter:  26 11:37:29  -118.043628c -5.49  -3.81
iter:  27 11:38:16  -118.043789c -6.49  -3.98
iter:  28 11:39:03  -118.043589c -6.42  -3.97
iter:  29 11:39:50  -118.043801c -6.31  -4.10c
iter:  30 11:40:37  -118.043645c -7.02  -4.10c
iter:  31 11:41:19  -118.043778c -7.00  -4.16c
iter:  32 11:42:05  -118.043865c -6.98  -4.26c
iter:  33 11:42:52  -118.043780c -7.11  -4.48c
iter:  34 11:43:38  -118.043802c -8.10c -4.82c

Converged after 34 iterations.

Dipole moment: (-3.166782, 0.018346, 0.213969) |e|*Ang

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

Kinetic:       -195.445386
Potential:      +17.328876
External:        +0.000000
XC:             +64.540934
Entropy (-ST):   -2.383525
Local:           -3.276464
--------------------------
Free energy:   -119.235564
Extrapolated:  -118.043802

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32133    1.48522
  0   309     -0.29550    1.38050
  0   310     -0.26181    1.22813
  0   311     -0.22493    1.04779

  1   308     -0.24759    1.15974
  1   309     -0.23072    1.07660
  1   310     -0.21726    1.00945
  1   311     -0.20734    0.95991


Fermi level: -0.21537

No gap

Forces in eV/Ang:
  0 Pd   -0.07861   -0.04015    0.06404
  1 Pd    0.04658   -0.04102   -0.06636
  2 Au   -0.17477   -0.17013   -0.11096
  3 Pd   -0.03474    0.02872    0.14914
  4 Pd   -0.13613   -0.13074    0.02370
  5 Pd    0.12750    0.01985    0.14586
  6 Pd    0.00662    0.08579   -0.03297
  7 Au   -0.17547    0.16635    0.18348
  8 Pd   -0.01458   -0.09245   -0.05583
  9 Pd    0.01568    0.15905    0.20445
 10 Pd   -0.19130    0.04965   -0.06360
 11 Au   -0.13741    0.04835   -0.49466
 12 Pd   -0.28739    0.12064    0.05837
 13 Au    0.16014   -0.03791    0.03478
 14 Pd   -0.09881    0.13879    0.26030
 15 Pd   -0.12884   -0.01006   -0.08618
 16 Pd   -0.15110   -0.09750    0.06599
 17 Pd   -0.12453   -0.12137    0.03055
 18 Pd    0.12407    0.09693    0.10076
 19 Pd   -0.12737   -0.13558    0.32583
 20 Pd   -0.00090   -0.00292   -1.12866
 21 Au    0.12178    0.13561   -0.33191
 22 Pd   -0.04495    0.08100    0.06514
 23 Pd    0.12373    0.02890    0.05592
 24 Pd    0.04091   -0.10090    0.04525
 25 Pd    0.12674    0.13871   -0.26575
 26 Pd   -0.14475   -0.00769    0.11562
 27 Pd   -0.00160    0.08908   -0.05866
 28 Pd    0.12206   -0.03073   -0.09094
 29 Pd    0.02034    0.03951    0.07431
 30 Au   -0.01333   -0.00463    0.30270
 31 Pd    0.22032   -0.09804    0.06492
 32 Pd    0.10441   -0.10717    0.19674
 33 Pd    0.27866   -0.02872    0.14668
 34 Pd   -0.12197    0.12603   -0.03593
 35 Pd    0.10071   -0.13324    0.00751
 36 Pd    0.13799   -0.00561   -0.13135
 37 Au    0.19481   -0.14775    0.09164
 38 Pd    0.11507    0.04755    0.02820
 39 Pd   -0.11490   -0.04072    0.24018
 40 Pd    0.12681   -0.01452   -0.09610

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.980349   -0.004015   10.006404    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.998315    2.001345    9.993364    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.970732    1.988435   11.994352    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990182    0.002872   12.020362    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974597   -0.013074   14.013265    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006406    2.007433   14.025481    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988871    2.014026   16.013045    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976110    0.016635   16.034690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986751   -0.009245   18.016206    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995224    2.021353   18.042234    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.969079    4.015860    9.993640    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.979915    6.021177    9.950534    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.959470    6.028406   12.011284    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.009670    4.007104   12.008926    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978328    4.024774   14.036925    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980773    6.015336   14.002277    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973100    6.006592   16.022941    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981203    3.998758   16.019397    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000616    4.020587   18.031866    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.980919    6.002784   18.054372    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993567    4.010603   19.914370    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.011282    0.013561    9.966809    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978266    2.013547   10.006514    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.011477    2.008338   12.011039    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.986853   -0.010090   12.009972    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011778    0.013871   13.984320    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968287    2.004678   14.022457    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998944    2.014355   16.010477    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994968   -0.003073   16.007249    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001138    0.003951   18.029221    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981429    2.004984   18.052060    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.021136    4.001091   10.006492    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993203    6.005625   10.019674    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.026970    6.013470   12.020115    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970565    4.023498   12.001855    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.009175    3.997571   14.011646    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996560    6.015781   13.997760    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.018585    6.001567   16.025506    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994269    4.015650   16.019162    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.987614    4.006823   18.045807    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.995443    6.014890   18.012180    ( 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 11:45:15  -123.696928  -1.69
iter:   2 11:46:12  -169.750405  -1.12  -1.85
iter:   3 11:46:59  -124.156145  -1.67  -1.38
iter:   4 11:47:46  -119.103248  -2.17  -1.91
iter:   5 11:48:32  -118.500397  -2.84  -2.41
iter:   6 11:49:21  -118.447564  -3.28  -2.59
iter:   7 11:50:08  -118.416026c -3.23  -2.53
iter:   8 11:50:56  -118.284946c -3.90  -2.54
iter:   9 11:51:44  -118.262159c -3.74  -2.83
iter:  10 11:52:32  -118.248339c -4.13  -2.90
iter:  11 11:53:20  -118.244960c -4.68  -3.11
iter:  12 11:54:07  -118.244333c -4.82  -3.19
iter:  13 11:54:55  -118.246568c -5.24  -3.25
iter:  14 11:55:43  -118.243288c -4.73  -3.23
iter:  15 11:56:30  -118.243244c -5.18  -3.46
iter:  16 11:57:18  -118.242647c -5.37  -3.60
iter:  17 11:58:02  -118.242410c -5.79  -3.74
iter:  18 11:58:48  -118.242048c -5.64  -3.87
iter:  19 11:59:35  -118.243235c -5.95  -3.90
iter:  20 12:00:20  -118.241951c -5.96  -3.60
iter:  21 12:01:05  -118.241923c -6.67  -4.07c
iter:  22 12:01:51  -118.241909c -6.41  -4.13c
iter:  23 12:02:39  -118.241873c -6.89  -4.25c
iter:  24 12:03:27  -118.241902c -7.17  -4.25c
iter:  25 12:04:14  -118.241974c -6.57  -4.32c
iter:  26 12:05:01  -118.241919c -6.93  -4.19c
iter:  27 12:05:49  -118.241904c -7.40c -4.42c

Converged after 27 iterations.

Dipole moment: (-1.855554, -0.481080, 0.210552) |e|*Ang

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

Kinetic:       -197.300197
Potential:      +18.605804
External:        +0.000000
XC:             +64.938509
Entropy (-ST):   -2.384585
Local:           -3.293727
--------------------------
Free energy:   -119.434197
Extrapolated:  -118.241904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32246    1.47138
  0   309     -0.30302    1.39241
  0   310     -0.26839    1.23690
  0   311     -0.22667    1.03287

  1   308     -0.25554    1.17538
  1   309     -0.23312    1.06502
  1   310     -0.22103    1.00469
  1   311     -0.20929    0.94601


Fermi level: -0.22009

No gap

Forces in eV/Ang:
  0 Pd   -0.04230   -0.03838   -0.00481
  1 Pd    0.01952   -0.01613    0.00340
  2 Au   -0.00748    0.09060    0.08133
  3 Pd    0.05285   -0.05619   -0.03138
  4 Pd   -0.00974    0.01364    0.05572
  5 Pd   -0.04617    0.00488   -0.00463
  6 Pd   -0.08451    0.03118    0.04058
  7 Au    0.06288   -0.08473    0.08119
  8 Pd   -0.04052   -0.03140    0.00845
  9 Pd    0.00693   -0.08438    0.02363
 10 Pd   -0.05909    0.02286    0.02730
 11 Au   -0.01620    0.01427   -0.13904
 12 Pd    0.05810   -0.05063   -0.03935
 13 Au   -0.08167    0.04992   -0.08120
 14 Pd   -0.01114   -0.03655   -0.03931
 15 Pd    0.01786    0.03335    0.05340
 16 Pd    0.02977   -0.00577    0.04716
 17 Pd    0.00588    0.03546    0.03281
 18 Pd   -0.12469    0.01913   -0.02346
 19 Pd   -0.02924    0.13298   -0.00691
 20 Pd   -0.01210   -0.01586   -0.46663
 21 Au    0.03472    0.00429   -0.12659
 22 Pd   -0.02874    0.04204   -0.00147
 23 Pd    0.05157   -0.04884   -0.03402
 24 Pd   -0.06154    0.01705   -0.04332
 25 Pd   -0.01363   -0.03343    0.02194
 26 Pd    0.02451    0.02528    0.03946
 27 Pd    0.05745    0.00767    0.08752
 28 Pd   -0.00830    0.04859   -0.00185
 29 Pd    0.00858    0.01275   -0.01069
 30 Au    0.00588    0.00834    0.13464
 31 Pd    0.08092   -0.01175    0.01927
 32 Pd    0.02505   -0.03266    0.04205
 33 Pd   -0.04675    0.05862   -0.06036
 34 Pd    0.04447   -0.03917    0.06826
 35 Pd    0.03979    0.01361    0.06931
 36 Pd   -0.01280   -0.02392    0.03586
 37 Au   -0.09229    0.03059   -0.01355
 38 Pd    0.01915   -0.07381    0.13525
 39 Pd    0.12160   -0.02549    0.01210
 40 Pd    0.07103   -0.00923    0.01245

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973902   -0.009275   10.007049    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001484    1.998679    9.992509    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.966554    1.995849   12.001795    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995726   -0.003177   12.019498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.970882   -0.013943   14.020248    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003399    2.008380   14.027693    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979083    2.019305   16.017183    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980171    0.009838   16.047678    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981722   -0.014675   18.016143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996333    2.014459   18.048868    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.958534    4.019479    9.995640    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975420    6.023764    9.924882    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.960857    6.024746   12.007771    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.003115    4.012243   12.000058    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975155    4.023108   14.037231    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980434    6.019058   14.006913    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973737    6.004073   16.029720    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979541    4.000625   16.023822    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988334    4.024662   18.031017    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.975084    6.015822   18.059716    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992130    4.008687   19.838317    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.017655    0.016626    9.945691    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974046    2.020008   10.007572    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.019864    2.003154   12.008105    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.980407   -0.009996   12.005745    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.012574    0.012570   13.981875    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968428    2.007498   14.029269    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005652    2.016937   16.019635    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996300    0.002047   16.005315    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.002528    0.006192   18.029370    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.981867    2.005875   18.073571    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.034790    3.997861   10.009979    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998113    5.999769   10.028322    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.026750    6.019804   12.015806    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973477    4.021283   12.009183    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.015744    3.996651   14.019918    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997665    6.012869   13.999485    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.011438    6.002364   16.025647    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.998688    4.007891   16.035559    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999707    4.003064   18.051763    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.006171    6.013533   18.011824    ( 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 12:06:59  -121.422142  -2.21
iter:   2 12:07:44  -157.224396  -1.35  -1.95
iter:   3 12:08:29  -122.904278  -1.96  -1.45
iter:   4 12:09:16  -118.867650  -2.43  -2.00
iter:   5 12:10:03  -118.344760  -3.03  -2.44
iter:   6 12:10:49  -118.365265  -3.78  -2.88
iter:   7 12:11:35  -118.300450c -4.14  -2.77
iter:   8 12:12:23  -118.297791c -4.62  -3.13
iter:   9 12:13:09  -118.296172c -4.50  -3.15
iter:  10 12:13:57  -118.291171c -4.77  -3.30
iter:  11 12:14:44  -118.291016c -5.25  -3.48
iter:  12 12:15:31  -118.292287c -5.52  -3.55
iter:  13 12:16:20  -118.290622c -5.37  -3.44
iter:  14 12:17:07  -118.290638c -5.62  -3.75
iter:  15 12:17:52  -118.290636c -6.17  -3.80
iter:  16 12:18:39  -118.290145c -6.02  -3.78
iter:  17 12:19:24  -118.290094c -6.30  -4.11c
iter:  18 12:20:11  -118.290079c -6.50  -4.28c
iter:  19 12:21:00  -118.290064c -7.04  -4.34c
iter:  20 12:21:50  -118.290103c -7.14  -4.34c
iter:  21 12:22:38  -118.290098c -7.18  -4.47c
iter:  22 12:23:28  -118.290107c -7.52c -4.68c

Converged after 22 iterations.

Dipole moment: (-1.281302, 0.217808, 0.202675) |e|*Ang

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

Kinetic:       -197.649572
Potential:      +18.799001
External:        +0.000000
XC:             +65.036661
Entropy (-ST):   -2.380846
Local:           -3.285774
--------------------------
Free energy:   -119.480530
Extrapolated:  -118.290107

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.32509    1.46121
  0   309     -0.30726    1.38823
  0   310     -0.27463    1.24172
  0   311     -0.23160    1.03142

  1   308     -0.26062    1.17472
  1   309     -0.23714    1.05905
  1   310     -0.22473    0.99706
  1   311     -0.21029    0.92500


Fermi level: -0.22532

No gap

Forces in eV/Ang:
  0 Pd   -0.02205    0.01285    0.03164
  1 Pd   -0.00563   -0.01383    0.04301
  2 Au    0.03883   -0.02284    0.01926
  3 Pd    0.00306   -0.01688   -0.06115
  4 Pd    0.02249    0.01419    0.00860
  5 Pd   -0.00435   -0.00857    0.00705
  6 Pd    0.01082   -0.03196    0.05558
  7 Au    0.00958    0.03473   -0.01820
  8 Pd   -0.04920    0.01613    0.01648
  9 Pd   -0.01626   -0.15709   -0.10672
 10 Pd   -0.01431   -0.00424    0.00269
 11 Au    0.02315    0.00260   -0.06184
 12 Pd    0.07407    0.00381    0.00744
 13 Au    0.02713    0.04068   -0.03855
 14 Pd    0.01972    0.00291   -0.00572
 15 Pd    0.00575   -0.00848    0.01240
 16 Pd    0.01541    0.00717   -0.02323
 17 Pd    0.01521    0.00249    0.04741
 18 Pd   -0.13326   -0.00736   -0.06885
 19 Pd    0.00674    0.14884   -0.07972
 20 Pd   -0.02222   -0.00078   -0.06721
 21 Au    0.00446   -0.02917   -0.08169
 22 Pd    0.01923    0.01155   -0.01306
 23 Pd   -0.03768   -0.00227    0.00623
 24 Pd    0.00186    0.02024   -0.01188
 25 Pd   -0.02043   -0.00388    0.06355
 26 Pd    0.00411   -0.00460    0.00585
 27 Pd    0.00096   -0.01942    0.04678
 28 Pd   -0.03857    0.00729    0.03564
 29 Pd    0.04920   -0.00624    0.00257
 30 Au    0.01806   -0.04317    0.11132
 31 Pd    0.01286    0.02316    0.03125
 32 Pd   -0.01183   -0.00840    0.00641
 33 Pd   -0.08030   -0.00277   -0.06581
 34 Pd   -0.00428   -0.01146    0.07717
 35 Pd   -0.02877    0.01512    0.00147
 36 Pd   -0.01858   -0.01063    0.05166
 37 Au    0.01088   -0.00002    0.02971
 38 Pd   -0.03094    0.00511    0.05778
 39 Pd    0.15504    0.02523   -0.09321
 40 Pd   -0.00814    0.02419    0.00322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.968064   -0.009804   10.011953    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002269    1.995578    9.997267    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.968670    1.994067   12.006025    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997805   -0.007292   12.012456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.971353   -0.013499   14.024056    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.002835    2.007764   14.030630    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.977071    2.017728   16.025640    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981388    0.013362   16.051466    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973382   -0.015277   18.017803    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994734    1.992818   18.039003    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.951302    4.020630    9.996167    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.975688    6.025431    9.903509    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.968608    6.024958   12.007986    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005678    4.019067   11.992159    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.975771    4.024067   14.038786    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979979    6.019188   14.009457    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974705    6.003293   16.029650    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979889    4.000592   16.031849    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967596    4.025966   18.022566    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972815    6.038768   18.053944    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988707    4.007879   19.792972    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.021531    0.015047    9.924706    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974679    2.024498   10.006791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.018965    2.001257   12.008348    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.978703   -0.008168   12.003070    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011254    0.012769   13.987071    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967796    2.007835   14.033430    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008150    2.016069   16.028512    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.992761    0.004562   16.008519    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009624    0.006507   18.030385    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.984272    2.000510   18.098321    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.043184    3.998912   10.015850    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.999194    5.995686   10.033894    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.018526    6.021452   12.006909    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.972925    4.020060   12.021572    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.015168    3.997178   14.023114    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996793    6.010396   14.005744    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.011960    6.001400   16.030352    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.997186    4.006199   16.049180    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.023303    4.004681   18.043724    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.009991    6.016090   18.011309    ( 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 12:24:41  -120.112869  -2.36
iter:   2 12:25:26  -143.948281  -1.59  -2.07
iter:   3 12:26:13  -120.756611  -2.19  -1.55
iter:   4 12:27:03  -118.416769  -2.63  -2.12
iter:   5 12:27:49  -118.335396  -3.38  -2.78
iter:   6 12:28:36  -118.333448c -4.29  -3.03
iter:   7 12:29:25  -118.324220c -4.63  -3.11
iter:   8 12:30:11  -118.319039c -4.57  -3.22
iter:   9 12:30:58  -118.317803c -4.75  -3.35
iter:  10 12:31:46  -118.319556c -5.17  -3.53
iter:  11 12:32:33  -118.317272c -5.64  -3.40
iter:  12 12:33:20  -118.316798c -5.39  -3.65
iter:  13 12:34:09  -118.316708c -5.66  -3.77
iter:  14 12:34:56  -118.316642c -6.23  -3.84
iter:  15 12:35:43  -118.316311c -6.20  -3.87
iter:  16 12:36:32  -118.316342c -6.20  -4.17c
iter:  17 12:37:20  -118.316301c -6.84  -4.25c
iter:  18 12:38:06  -118.316293c -6.79  -4.16c
iter:  19 12:38:55  -118.316311c -7.20  -4.45c
iter:  20 12:39:43  -118.316311c -7.35  -4.57c
iter:  21 12:40:30  -118.316314c -7.41c -4.70c

Converged after 21 iterations.

Dipole moment: (-0.962535, 0.123496, 0.194734) |e|*Ang

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

Kinetic:       -198.119329
Potential:      +19.141014
External:        +0.000000
XC:             +65.120809
Entropy (-ST):   -2.375759
Local:           -3.270928
--------------------------
Free energy:   -119.504194
Extrapolated:  -118.316314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33112    1.45928
  0   309     -0.31407    1.38944
  0   310     -0.28357    1.25302
  0   311     -0.23820    1.03176

  1   308     -0.26615    1.16988
  1   309     -0.24202    1.05084
  1   310     -0.23180    0.99981
  1   311     -0.21259    0.90404


Fermi level: -0.23184

No gap

Forces in eV/Ang:
  0 Pd   -0.00555    0.01097    0.00761
  1 Pd   -0.00287   -0.00603    0.02591
  2 Au    0.03743    0.00205    0.01121
  3 Pd    0.01750   -0.00529   -0.03613
  4 Pd    0.01033    0.00854   -0.00598
  5 Pd    0.00330    0.01108   -0.01155
  6 Pd   -0.01511   -0.02139    0.00906
  7 Au   -0.00252   -0.00155   -0.09116
  8 Pd   -0.03889    0.01207    0.02473
  9 Pd   -0.00543   -0.04652   -0.05042
 10 Pd    0.01164   -0.01143    0.01477
 11 Au    0.00956   -0.00145   -0.02712
 12 Pd    0.02556    0.00690    0.01386
 13 Au    0.00261   -0.00195   -0.00109
 14 Pd    0.02583   -0.01698    0.01029
 15 Pd    0.02358   -0.00400    0.01633
 16 Pd    0.00982    0.03082   -0.03626
 17 Pd    0.01462   -0.00085    0.05053
 18 Pd   -0.02636   -0.00839   -0.03445
 19 Pd    0.00981    0.04705   -0.06004
 20 Pd   -0.00758   -0.00160    0.00756
 21 Au    0.00724   -0.01251   -0.02387
 22 Pd    0.01645   -0.00352    0.00439
 23 Pd   -0.03760   -0.02185    0.00272
 24 Pd   -0.02254   -0.00858    0.01760
 25 Pd   -0.01212   -0.01561    0.02195
 26 Pd    0.00483   -0.00883    0.00580
 27 Pd    0.01731   -0.00681    0.00933
 28 Pd   -0.01290    0.00881    0.02003
 29 Pd    0.04698   -0.01266    0.02720
 30 Au    0.01098   -0.05259    0.07151
 31 Pd   -0.00490    0.01280    0.00042
 32 Pd   -0.01207    0.00321    0.00512
 33 Pd   -0.02243    0.02813   -0.01347
 34 Pd    0.00709    0.00267    0.03917
 35 Pd   -0.04179    0.00968    0.00503
 36 Pd   -0.02560    0.01899    0.00226
 37 Au   -0.00378    0.01692   -0.00739
 38 Pd   -0.01670   -0.02144   -0.05030
 39 Pd    0.03433    0.01237   -0.04160
 40 Pd   -0.01979    0.05107    0.03448

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.964870   -0.009146   10.014449    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002566    1.993544   10.001790    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.973490    1.994428   12.009280    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001373   -0.009718   12.005931    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.972120   -0.012622   14.025070    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003101    2.009339   14.030355    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973256    2.015209   16.029400    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.981404    0.013561   16.041650    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.965232   -0.014632   18.021535    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993760    1.980564   18.030857    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.949396    4.019878    9.998462    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.976197    6.026074    9.890096    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973544    6.025820   12.009692    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.006243    4.020997   11.989069    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.978909    4.022048   14.041287    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982822    6.019098   14.012735    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976027    6.006879   16.025548    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981514    4.000398   16.041522    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.957633    4.025850   18.015818    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.972601    6.052239   18.045578    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986631    4.007212   19.770769    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.024583    0.013623    9.912811    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.976507    2.026098   10.007509    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.014814    1.997152   12.008560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974420   -0.009166   12.004478    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.009643    0.010804   13.990456    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.967982    2.007008   14.036389    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.012020    2.015443   16.032975    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.990556    0.006972   16.011645    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018169    0.005181   18.034653    ( 0.0000,  0.0000,  0.0000)
  30 Au     0.986420    1.991920   18.117800    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.046778    4.000321   10.017929    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.998630    5.994152   10.037528    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014038    6.026523   12.002681    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973850    4.020173   12.030906    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010226    3.998223   14.025647    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993462    6.012087   14.007471    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.011144    6.003279   16.030698    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995311    4.001925   16.047533    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035076    4.006242   18.037263    ( 0.0000,  0.0000,  0.0000)
  40 Pd     1.009788    6.023679   18.015746    ( 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 12:41:43  -118.726722  -2.78
iter:   2 12:42:30  -125.871960  -2.28  -2.41
iter:   3 12:43:18  -118.506170  -2.75  -1.81
iter:   4 12:44:05  -118.340450  -3.43  -2.63
iter:   5 12:44:52  -118.332133c -4.47  -3.13
iter:   6 12:45:40  -118.329087c -4.86  -3.30
iter:   7 12:46:28  -118.327521c -4.94  -3.41
iter:   8 12:47:16  -118.327190c -5.13  -3.56
iter:   9 12:48:03  -118.327377c -5.74  -3.65
iter:  10 12:48:51  -118.326767c -5.91  -3.67
iter:  11 12:49:35  -118.326666c -5.82  -3.89
iter:  12 12:50:18  -118.326570c -6.06  -4.03c
iter:  13 12:51:05  -118.326465c -6.50  -4.11c
iter:  14 12:51:52  -118.326456c -6.76  -4.24c
iter:  15 12:52:41  -118.326381c -6.94  -4.34c
iter:  16 12:53:29  -118.326478c -6.69  -4.32c
iter:  17 12:54:18  -118.326385c -7.20  -4.26c
iter:  18 12:55:06  -118.326389c -7.67c -4.68c

Converged after 18 iterations.

Dipole moment: (-0.880717, 0.277744, 0.190508) |e|*Ang

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

Kinetic:       -198.457874
Potential:      +19.407566
External:        +0.000000
XC:             +65.177798
Entropy (-ST):   -2.372031
Local:           -3.267865
--------------------------
Free energy:   -119.512404
Extrapolated:  -118.326389

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   308     -0.33600    1.46402
  0   309     -0.31842    1.39231
  0   310     -0.28894    1.26095
  0   311     -0.24299    1.03737

  1   308     -0.26900    1.16589
  1   309     -0.24512    1.04799
  1   310     -0.23642    1.00454
  1   311     -0.21393    0.89252


Fermi level: -0.23551

No gap

Forces in eV/Ang:
  0 Pd   -0.00191    0.00731    0.00573
  1 Pd    0.00004   -0.00090   -0.00096
  2 Au   -0.00438   -0.01450    0.00506
  3 Pd   -0.00228   -0.00701   -0.00883
  4 Pd   -0.00343    0.00787   -0.02887
  5 Pd    0.00901    0.00861    0.00252
  6 Pd   -0.00733   -0.01569    0.00392
  7 Au   -0.00235    0.01911   -0.02509
  8 Pd    0.00642    0.00193    0.00054
  9 Pd    0.00130   -0.01858   -0.02623
 10 Pd    0.01520   -0.00515    0.01504
 11 Au   -0.00082   -0.00855   -0.00162
 12 Pd    0.00637    0.00704    0.01287
 13 Au    0.01077    0.01326    0.00551
 14 Pd    0.02094    0.00149    0.01951
 15 Pd    0.00623   -0.01787   -0.01282
 16 Pd   -0.02765    0.01150   -0.00826
 17 Pd   -0.00087   -0.01040    0.02120
 18 Pd   -0.00653    0.00212   -0.02685
 19 Pd    0.00250    0.00551   -0.02917
 20 Pd    0.00108    0.00368    0.01865
 21 Au    0.00848   -0.00016   -0.00779
 22 Pd    0.01175   -0.00562    0.02598
 23 Pd   -0.00431   -0.00015    0.00353
 24 Pd    0.00562    0.00987    0.01357
 25 Pd   -0.00214    0.00867    0.00405
 26 Pd   -0.00732   -0.01347   -0.02027
 27 Pd    0.00890   -0.01721    0.00651
 28 Pd   -0.00010   -0.00150    0.00982
 29 Pd    0.00487   -0.01020    0.00787
 30 Au    0.00102   -0.01120    0.03049
 31 Pd   -0.00716    0.00496    0.00337
 32 Pd   -0.00121   -0.00012    0.00558
 33 Pd   -0.00709   -0.00552    0.00034
 34 Pd   -0.00798   -0.00133    0.01208
 35 Pd   -0.02470   -0.00051   -0.00727
 36 Pd   -0.00594    0.00890   -0.00311
 37 Au    0.02540    0.01056    0.00468
 38 Pd   -0.00072    0.00797   -0.02543
 39 Pd    0.00325    0.00228   -0.01167
 40 Pd   -0.01309    0.02066    0.00445

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.793    19.793   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     78.939    78.939   1.3% ||
Hamiltonian:                                19.003     0.054   0.0% |
 Atomic:                                    11.425    10.809   0.2% |
  XC Correction:                             0.616     0.616   0.0% |
 Calculate atomic Hamiltonians:              4.717     4.717   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.034     0.034   0.0% |
 XC 3D grid:                                 2.746     2.746   0.0% |
LCAO initialization:                        69.014     0.359   0.0% |
 LCAO eigensolver:                           6.058     0.002   0.0% |
  Calculate projections:                     0.028     0.028   0.0% |
  DenseAtomicCorrection:                     0.026     0.026   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.274     0.274   0.0% |
  Potential matrix:                          5.684     5.684   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              61.300    61.300   1.0% |
 Set positions (LCAO WFS):                   1.297     0.244   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.749     0.749   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.711     0.711   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5819.008  1026.827  17.0% |------|
 Davidson:                                4048.646   771.349  12.8% |----|
  Apply H:                                 371.828   363.006   6.0% |-|
   HMM T:                                    8.823     8.823   0.1% |
  Subspace diag:                           702.654     0.038   0.0% |
   calc_h_matrix:                          509.440   113.499   1.9% ||
    Apply H:                               395.942   385.748   6.4% |--|
     HMM T:                                 10.193    10.193   0.2% |
   diagonalize:                             15.050    15.050   0.2% |
   rotate_psi:                             178.125   178.125   3.0% ||
  calc. matrices:                         1494.693   706.867  11.7% |----|
   Apply H:                                787.826   768.643  12.7% |----|
    HMM T:                                  19.182    19.182   0.3% |
  diagonalize:                             375.250   375.250   6.2% |-|
  rotate_psi:                              332.871   332.871   5.5% |-|
 Density:                                  436.951     0.007   0.0% |
  Atomic density matrices:                   1.350     1.350   0.0% |
  Mix:                                     150.305   150.305   2.5% ||
  Multipole moments:                         0.087     0.087   0.0% |
  Pseudo density:                          285.202   285.195   4.7% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              293.086     1.251   0.0% |
  Atomic:                                  115.399   101.120   1.7% ||
   XC Correction:                           14.279    14.279   0.2% |
  Calculate atomic Hamiltonians:           111.271   111.271   1.8% ||
  Communicate:                               0.174     0.174   0.0% |
  Poisson:                                   0.801     0.801   0.0% |
  XC 3D grid:                               64.190    64.190   1.1% |
 Orthonormalize:                            13.498     0.003   0.0% |
  calc_s_matrix:                             2.234     2.234   0.0% |
  inverse-cholesky:                          0.359     0.359   0.0% |
  projections:                               7.636     7.636   0.1% |
  rotate_psi_s:                              3.266     3.266   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.644    29.644   0.5% |
-------------------------------------------------------------------
Total:                                              6036.139 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 12:55:23 2023
