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

User:   lacmarco@node492.cluster
Date:   Mon Mar 27 11:15:23 2023
Arch:   x86_64
Pid:    34341
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: -8661686.411014

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: 182.00 MiB
  Calculator: 508.25 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: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 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: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      PdAu      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    PdAu      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      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 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 Au     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 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 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 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 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 Au     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 Au     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 11:18:03  -153.029815
iter:   2 11:19:00  -151.495665  -1.23  -1.20
iter:   3 11:19:57  -147.394131  -1.65  -1.23
iter:   4 11:20:54  -146.638106  -1.37  -1.25
iter:   5 11:21:53  -133.953856  -0.94  -1.27
iter:   6 11:22:51  -128.771335  -0.91  -1.46
iter:   7 11:23:47  -121.570057  -1.84  -1.76
iter:   8 11:24:45  -119.241034  -2.03  -1.83
iter:   9 11:25:42  -118.280700  -2.14  -1.91
iter:  10 11:26:41  -118.220748  -2.31  -2.05
iter:  11 11:27:40  -118.541327  -3.03  -2.19
iter:  12 11:28:37  -118.294134  -2.94  -2.13
iter:  13 11:29:35  -118.117870  -3.41  -2.22
iter:  14 11:30:33  -117.870531  -3.34  -2.28
iter:  15 11:31:30  -117.768410  -3.26  -2.43
iter:  16 11:32:27  -117.764346c -3.78  -2.56
iter:  17 11:33:23  -117.687223c -3.74  -2.58
iter:  18 11:34:21  -117.677981c -3.78  -2.81
iter:  19 11:35:17  -117.667875c -4.43  -3.04
iter:  20 11:36:16  -117.667934c -4.78  -3.14
iter:  21 11:37:14  -117.664834c -4.97  -3.23
iter:  22 11:38:11  -117.662310c -5.00  -3.37
iter:  23 11:39:08  -117.663754c -5.75  -3.53
iter:  24 11:40:05  -117.662181c -5.97  -3.51
iter:  25 11:41:03  -117.663992c -5.68  -3.63
iter:  26 11:42:00  -117.662413c -6.07  -3.61
iter:  27 11:42:58  -117.662936c -5.84  -3.73
iter:  28 11:43:54  -117.662921c -6.41  -3.90
iter:  29 11:44:53  -117.662347c -6.26  -4.01c
iter:  30 11:45:51  -117.662407c -6.65  -4.15c
iter:  31 11:46:47  -117.662012c -6.89  -4.18c
iter:  32 11:47:45  -117.662340c -7.22  -4.22c
iter:  33 11:48:42  -117.662064c -7.19  -4.25c
iter:  34 11:49:39  -117.662149c -7.19  -4.37c
iter:  35 11:50:36  -117.662194c -7.59c -4.66c

Converged after 35 iterations.

Dipole moment: (-3.157065, -0.088335, 0.183540) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -192.918875
Potential:      +18.724327
External:        +0.000000
XC:             +60.731612
Entropy (-ST):   -2.306308
Local:           -3.046105
--------------------------
Free energy:   -118.815348
Extrapolated:  -117.662194

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29864    1.46859
  0   307     -0.27556    1.37381
  0   308     -0.23004    1.16375
  0   309     -0.19540    0.99205

  1   306     -0.23522    1.18889
  1   307     -0.20749    1.05248
  1   308     -0.17987    0.91462
  1   309     -0.15214    0.77945


Fermi level: -0.19699

No gap

Forces in eV/Ang:
  0 Pd    0.00969    0.00282    0.23955
  1 Pd    0.07463   -0.21796    0.07146
  2 Pd   -0.12115   -0.28720    0.05152
  3 Pd    0.00741    0.00257   -0.10306
  4 Pd   -0.00108    0.00022   -0.31121
  5 Pd   -0.12747    0.00228   -0.16616
  6 Pd   -0.02675    0.24761   -0.23230
  7 Au   -0.18297   -0.17286   -0.21106
  8 Au    0.00418    0.00729    0.66460
  9 Pd    0.00285    0.15261    0.42141
 10 Au   -0.18150   -0.00124   -0.48789
 11 Pd    0.08070    0.21588    0.06401
 12 Pd   -0.12490    0.28750    0.07850
 13 Au    0.21812   -0.00097    0.04483
 14 Pd   -0.10504   -0.00780    0.12144
 15 Pd    0.00017    0.00185   -0.02016
 16 Pd   -0.02802   -0.23495   -0.22454
 17 Pd    0.04487    0.11699   -0.12941
 18 Au   -0.09808   -0.00612    0.56194
 19 Pd    0.13683   -0.16945    0.29114
 20 Pd    0.05941    0.00345   -1.03624
 21 Pd   -0.00436   -0.00487    0.24190
 22 Pd   -0.07848   -0.07749    0.20306
 23 Pd    0.13100   -0.13286   -0.09561
 24 Pd   -0.01393    0.00180   -0.11149
 25 Pd    0.00203   -0.12924   -0.47092
 26 Pd    0.13368    0.13452   -0.31653
 27 Au    0.02676    0.55040   -0.08812
 28 Au    0.17275   -0.16872   -0.25063
 29 Au    0.00404   -0.17938    0.82415
 30 Pd    0.00505    0.16793    0.15881
 31 Pd    0.12435    0.00546    0.10377
 32 Pd   -0.08441    0.07725    0.19618
 33 Pd    0.12857    0.12971   -0.07068
 34 Pd   -0.16184   -0.00172    0.06378
 35 Pd    0.12019    0.12553   -0.01726
 36 Pd    0.00450   -0.12709   -0.17626
 37 Pd    0.02722   -0.38622   -0.09770
 38 Pd   -0.00417    0.11895    0.02627
 39 Pd   -0.04030    0.13745    0.18787
 40 Pd   -0.12207   -0.18301    0.03091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989178    0.000282   10.023955    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001119    1.983651   10.007146    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976094    1.976727   12.010599    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994397    0.000257   11.995142    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988101    0.000022   13.979773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.980909    2.005675   13.994278    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985534    2.030208   15.993112    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.975359   -0.017286   15.995236    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988627    0.000729   18.088249    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993942    2.020709   18.063931    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.970059    4.010771    9.951211    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001726    6.037930   10.006401    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975719    6.045092   12.013297    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015469    4.010798   12.009931    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.977705    4.010114   14.023039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993673    6.016528   14.008878    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985407    5.992848   15.993888    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998144    4.022594   16.003401    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.978401    4.010283   18.077983    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.007339    5.999397   18.050903    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999598    4.011239   19.923613    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998668   -0.000487   10.024190    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974914    1.997698   10.020306    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012203    1.992161   11.995886    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981369    0.000180   11.994299    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999307   -0.012924   13.963802    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996129    2.018899   13.979242    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.001780    2.060488   16.007530    ( 0.0000,  0.0000,  0.0000)
  28 Au     1.000037   -0.016872   15.991279    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999508   -0.017938   18.104204    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983267    2.022240   18.037671    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.011539    4.011440   10.010377    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.974321    6.024067   10.019618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011961    6.029313   11.998380    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.966578    4.010722   12.011825    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011123    4.023447   14.009169    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983212    6.003633   13.993268    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001826    5.977721   16.006572    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982344    4.022790   16.018970    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995074    4.024639   18.040576    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970555    5.998041   18.024881    ( 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 11:52:06  -132.008355  -1.31
iter:   2 11:53:06  -200.493209  -0.86  -1.66
iter:   3 11:54:06  -127.399127  -1.56  -1.28
iter:   4 11:55:07  -118.908904  -1.93  -1.82
iter:   5 11:56:07  -118.292966  -2.58  -2.24
iter:   6 11:57:09  -118.193420  -2.99  -2.41
iter:   7 11:58:11  -118.175730c -3.24  -2.44
iter:   8 11:59:11  -118.002352c -3.75  -2.48
iter:   9 12:00:13  -117.987604c -3.56  -2.76
iter:  10 12:01:13  -117.979497c -4.19  -2.91
iter:  11 12:02:13  -117.978084c -4.62  -3.00
iter:  12 12:03:11  -117.971277c -4.33  -3.07
iter:  13 12:04:10  -117.993542c -4.77  -3.25
iter:  14 12:05:14  -117.973295c -4.63  -3.03
iter:  15 12:06:18  -117.971098c -5.07  -3.25
iter:  16 12:07:21  -117.971027c -5.19  -3.58
iter:  17 12:08:25  -117.971043c -5.51  -3.77
iter:  18 12:09:24  -117.970689c -5.93  -3.87
iter:  19 12:10:26  -117.970752c -6.23  -3.95
iter:  20 12:11:26  -117.970900c -6.46  -4.02c
iter:  21 12:12:26  -117.970171c -6.46  -4.02c
iter:  22 12:13:22  -117.970578c -6.79  -4.07c
iter:  23 12:14:19  -117.970525c -6.87  -4.23c
iter:  24 12:15:16  -117.970520c -6.82  -4.35c
iter:  25 12:16:12  -117.970574c -7.17  -4.57c
iter:  26 12:17:10  -117.970513c -7.32  -4.69c
iter:  27 12:18:05  -117.970587c -7.72c -4.72c

Converged after 27 iterations.

Dipole moment: (-2.814555, 2.809399, 0.168034) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -199.597178
Potential:      +24.097335
External:        +0.000000
XC:             +61.755606
Entropy (-ST):   -2.306000
Local:           -3.073350
--------------------------
Free energy:   -119.123587
Extrapolated:  -117.970587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30672    1.45757
  0   307     -0.28961    1.38734
  0   308     -0.23962    1.15737
  0   309     -0.20396    0.98041

  1   306     -0.24217    1.16979
  1   307     -0.22102    1.06560
  1   308     -0.18613    0.89169
  1   309     -0.16352    0.78179


Fermi level: -0.20788

No gap

Forces in eV/Ang:
  0 Pd   -0.00222   -0.00304    0.06937
  1 Pd   -0.00164   -0.05551    0.06471
  2 Pd    0.01802    0.09997   -0.10244
  3 Pd    0.01581   -0.01407   -0.00837
  4 Pd   -0.01230   -0.01218   -0.10077
  5 Pd    0.02103   -0.01417   -0.07280
  6 Pd    0.00216    0.02895    0.07117
  7 Au    0.10251    0.05470    0.18850
  8 Au    0.00126   -0.00509    0.21638
  9 Pd    0.03981   -0.17688   -0.02766
 10 Au   -0.02445    0.00508   -0.10454
 11 Pd    0.00151    0.05370    0.06470
 12 Pd    0.01422   -0.10265   -0.04570
 13 Au   -0.12066    0.01825   -0.12054
 14 Pd    0.00435    0.02142   -0.14432
 15 Pd    0.00098   -0.02936   -0.12091
 16 Pd    0.00118   -0.06476    0.08182
 17 Pd   -0.11402    0.03673    0.03790
 18 Au   -0.24043    0.01521    0.12848
 19 Pd    0.03012    0.12178   -0.01790
 20 Pd    0.12469    0.01325   -0.32526
 21 Pd    0.00430   -0.00841    0.05893
 22 Pd   -0.01884   -0.02439    0.07670
 23 Pd    0.00865   -0.00840    0.00967
 24 Pd   -0.01781   -0.01284   -0.02873
 25 Pd    0.01133    0.03630   -0.02141
 26 Pd   -0.02501    0.00211   -0.06823
 27 Au   -0.00314   -0.21343    0.06962
 28 Au   -0.10256    0.05666    0.06568
 29 Au    0.00171    0.00162    0.15119
 30 Pd   -0.04532   -0.01151   -0.01119
 31 Pd    0.06084    0.00865    0.03627
 32 Pd   -0.02288    0.02361    0.07674
 33 Pd    0.00897    0.00202   -0.03591
 34 Pd    0.06572    0.01520   -0.06253
 35 Pd    0.03805    0.04189   -0.13761
 36 Pd    0.00025   -0.03245   -0.11092
 37 Pd    0.00674    0.07652    0.02086
 38 Pd    0.09871    0.03482    0.09465
 39 Pd    0.12644    0.05882    0.07835
 40 Pd   -0.04737   -0.03817   -0.00164

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989078   -0.000012   10.035223    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002059    1.974238   10.015373    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.976266    1.983464   12.000048    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996257   -0.001260   11.992667    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986725   -0.001321   13.963957    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.981318    2.004143   13.983733    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985370    2.037130   15.997490    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.983943   -0.013835   16.012905    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988830    0.000276   18.122157    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998386    2.003446   18.067204    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.964629    4.011314    9.932322    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003106    6.047111   10.014515    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.975415    6.038064   12.009424    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005407    4.012800   11.997277    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976608    4.012365   14.008909    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993784    6.013310   13.995208    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985117    5.982158   15.999560    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986212    4.028412   16.005647    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.950347    4.011872   18.100631    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012725    6.010315   18.053298    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.014276    4.012756   19.872083    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999078   -0.001490   10.034339    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971652    1.993837   10.031837    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.015128    1.989236   11.995518    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.979191   -0.001212   11.989447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000590   -0.010853   13.954360    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995373    2.021154   13.966942    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.001835    2.045162   16.013903    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.991294   -0.013142   15.994774    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999758   -0.020454   18.133303    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978333    2.023490   18.038820    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.020134    4.012479   10.015947    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970522    6.027838   10.031050    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.014884    6.031485   11.993348    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971412    4.012377   12.005871    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017136    4.029965   13.993696    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983307    5.998136   13.978357    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002980    5.980377   16.007410    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993195    4.028427   16.029828    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008447    4.033207   18.052061    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.963484    5.991071   18.025165    ( 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 12:19:31  -121.493892  -2.07
iter:   2 12:20:27  -150.927025  -1.39  -1.94
iter:   3 12:21:27  -121.566899  -2.05  -1.49
iter:   4 12:22:22  -118.279035  -2.45  -2.05
iter:   5 12:23:21  -118.085039  -3.23  -2.53
iter:   6 12:24:17  -118.055236c -3.50  -2.77
iter:   7 12:25:14  -118.047017c -4.29  -2.94
iter:   8 12:26:11  -118.036390c -4.54  -2.97
iter:   9 12:27:08  -118.031695c -4.56  -3.09
iter:  10 12:28:05  -118.029389c -4.94  -3.28
iter:  11 12:29:01  -118.028372c -5.28  -3.39
iter:  12 12:29:58  -118.027269c -5.29  -3.56
iter:  13 12:30:57  -118.029981c -5.65  -3.68
iter:  14 12:31:53  -118.027261c -5.77  -3.63
iter:  15 12:32:50  -118.027243c -5.91  -3.66
iter:  16 12:33:49  -118.027388c -6.32  -3.91
iter:  17 12:34:45  -118.027572c -6.18  -4.03c
iter:  18 12:35:45  -118.027560c -6.19  -4.04c
iter:  19 12:36:43  -118.026822c -6.36  -4.17c
iter:  20 12:37:43  -118.027282c -6.92  -4.15c
iter:  21 12:38:41  -118.027094c -7.35  -4.46c
iter:  22 12:39:38  -118.027128c -7.34  -4.62c
iter:  23 12:40:38  -118.027177c -7.69c -4.79c

Converged after 23 iterations.

Dipole moment: (-2.642602, 2.765880, 0.153919) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -200.973456
Potential:      +25.176737
External:        +0.000000
XC:             +61.984185
Entropy (-ST):   -2.304189
Local:           -3.062548
--------------------------
Free energy:   -119.179272
Extrapolated:  -118.027177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31402    1.45953
  0   307     -0.29693    1.38954
  0   308     -0.24438    1.14741
  0   309     -0.21035    0.97836

  1   306     -0.24629    1.15672
  1   307     -0.22784    1.06567
  1   308     -0.19050    0.87966
  1   309     -0.17062    0.78318


Fermi level: -0.21468

No gap

Forces in eV/Ang:
  0 Pd   -0.00933   -0.01017    0.02190
  1 Pd    0.00475   -0.01724    0.02026
  2 Pd    0.01726    0.07190   -0.06020
  3 Pd   -0.00603   -0.00633    0.03582
  4 Pd    0.00697   -0.00766    0.05468
  5 Pd    0.02118    0.00241    0.00749
  6 Pd    0.00607   -0.04594    0.04421
  7 Au   -0.04261   -0.01190    0.02403
  8 Au   -0.05212   -0.02098    0.07557
  9 Pd    0.00002   -0.08564   -0.06838
 10 Au   -0.01069    0.00846   -0.08885
 11 Pd   -0.00683    0.01822    0.01187
 12 Pd    0.01492   -0.06833   -0.06472
 13 Au   -0.03766   -0.01259   -0.10211
 14 Pd    0.00547   -0.01296   -0.06292
 15 Pd    0.00415    0.03340   -0.00228
 16 Pd    0.00487    0.09029    0.04935
 17 Pd    0.00013   -0.02966    0.06041
 18 Au   -0.09333   -0.00968    0.06517
 19 Pd   -0.01868    0.09306   -0.06784
 20 Pd    0.08786    0.00028   -0.08945
 21 Pd    0.00366    0.00111   -0.00823
 22 Pd   -0.00720   -0.01145    0.01189
 23 Pd   -0.03437    0.05116    0.01606
 24 Pd    0.01992   -0.00301    0.01947
 25 Pd   -0.00764    0.00316    0.03949
 26 Pd   -0.00791    0.00300    0.02535
 27 Au   -0.01223    0.02098   -0.00380
 28 Au    0.04426   -0.00725    0.04336
 29 Au    0.05147   -0.00862    0.12010
 30 Pd   -0.04196   -0.05471    0.00949
 31 Pd    0.02145   -0.00230    0.01723
 32 Pd    0.00466    0.01230    0.00508
 33 Pd   -0.03176   -0.03086   -0.00508
 34 Pd    0.05814   -0.00598   -0.07138
 35 Pd   -0.01393   -0.03847    0.00874
 36 Pd    0.01420    0.03216    0.00998
 37 Pd   -0.00504    0.03789   -0.02382
 38 Pd   -0.03175   -0.03828   -0.03055
 39 Pd    0.11529   -0.00669   -0.07866
 40 Pd   -0.02952    0.06655    0.02306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987874   -0.001419   10.042767    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003339    1.967987   10.020932    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.977981    1.993547   11.989150    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996084   -0.002546   11.996073    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987202   -0.002739   13.964655    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.983588    2.003992   13.980616    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985981    2.034494   16.003490    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980147   -0.015166   16.020506    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.982101   -0.002572   18.145845    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.999785    1.987631   18.061354    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.960652    4.012583    9.912438    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003039    6.053408   10.018905    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976657    6.028357   12.000145    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.998425    4.011773   11.980216    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.976466    4.011333   13.996885    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994362    6.016683   13.990558    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985526    5.989479   16.006673    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.982737    4.026920   16.013606    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.928939    4.011071   18.118953    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012630    6.025043   18.046606    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.030617    4.013282   19.839275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999662   -0.001680   10.037608    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969311    1.990759   10.037975    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.012188    1.994360   11.997034    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981049   -0.002031   11.989935    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000001   -0.010430   13.954272    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.994760    2.022907   13.964876    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.000386    2.045836   16.014957    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.995205   -0.013757   16.000299    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.006582   -0.023244   18.162097    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.971338    2.017553   18.041197    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.026221    4.012529   10.020440    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969536    6.030998   10.036233    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012274    6.028764   11.990772    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.979720    4.012101   11.995002    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017777    4.027581   13.989941    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.985215    6.000005   13.974158    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002815    5.984261   16.004079    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.992402    4.025762   16.029343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027478    4.035673   18.046276    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.956827    5.996702   18.028418    ( 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 12:42:07  -119.029822  -2.46
iter:   2 12:43:05  -130.670326  -1.92  -2.21
iter:   3 12:44:05  -118.952415  -2.44  -1.72
iter:   4 12:45:03  -118.091468  -3.00  -2.30
iter:   5 12:46:00  -118.066947  -3.69  -2.91
iter:   6 12:47:00  -118.054382c -4.23  -3.04
iter:   7 12:48:00  -118.055176c -4.91  -3.29
iter:   8 12:48:59  -118.051580c -4.83  -3.29
iter:   9 12:49:59  -118.052707c -5.29  -3.50
iter:  10 12:50:57  -118.051283c -5.58  -3.54
iter:  11 12:51:56  -118.051235c -5.59  -3.71
iter:  12 12:52:56  -118.051171c -5.86  -3.87
iter:  13 12:53:53  -118.050286c -6.05  -3.98
iter:  14 12:54:53  -118.050438c -6.54  -3.73
iter:  15 12:55:50  -118.050319c -6.34  -4.02c
iter:  16 12:56:50  -118.050632c -6.56  -4.18c
iter:  17 12:57:47  -118.050603c -6.96  -4.30c
iter:  18 12:58:47  -118.050604c -7.11  -4.32c
iter:  19 12:59:47  -118.050728c -7.18  -4.42c
iter:  20 13:00:45  -118.050279c -6.88  -4.34c
iter:  21 13:01:42  -118.050421c -7.65c -4.42c

Converged after 21 iterations.

Dipole moment: (-2.416830, 3.323189, 0.142899) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -201.892463
Potential:      +25.873761
External:        +0.000000
XC:             +62.175935
Entropy (-ST):   -2.301328
Local:           -3.056990
--------------------------
Free energy:   -119.201085
Extrapolated:  -118.050421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32036    1.45791
  0   307     -0.30420    1.39174
  0   308     -0.24934    1.13868
  0   309     -0.21748    0.98027

  1   306     -0.24986    1.14123
  1   307     -0.23353    1.06043
  1   308     -0.19671    0.87702
  1   309     -0.17705    0.78169


Fermi level: -0.22143

No gap

Forces in eV/Ang:
  0 Pd   -0.00482   -0.00307   -0.00733
  1 Pd    0.00630   -0.01449   -0.02855
  2 Pd    0.00663   -0.00321    0.00777
  3 Pd   -0.01796    0.00843    0.03790
  4 Pd    0.00204    0.01669    0.02303
  5 Pd   -0.01182    0.01645    0.02947
  6 Pd   -0.00197   -0.01374    0.02610
  7 Au   -0.00372    0.01269   -0.02004
  8 Au   -0.05183   -0.00471    0.03624
  9 Pd   -0.01218   -0.01850   -0.04823
 10 Au    0.00069    0.00298   -0.09208
 11 Pd   -0.00286    0.00906   -0.03463
 12 Pd    0.01162   -0.00719   -0.01222
 13 Au    0.01099    0.00350   -0.00751
 14 Pd    0.02361    0.00166    0.04451
 15 Pd   -0.01026   -0.02213    0.02626
 16 Pd   -0.00949    0.00048    0.02332
 17 Pd   -0.02002   -0.00548    0.04463
 18 Au   -0.00613   -0.00405   -0.01047
 19 Pd   -0.02029    0.00875   -0.04641
 20 Pd    0.06418   -0.00243   -0.01549
 21 Pd    0.00391    0.00790   -0.01124
 22 Pd   -0.00684   -0.01532   -0.02675
 23 Pd   -0.01114    0.02213    0.02122
 24 Pd    0.01234    0.01178    0.04990
 25 Pd    0.00952    0.00797    0.05360
 26 Pd    0.01413   -0.01756    0.02948
 27 Au   -0.00904   -0.02577   -0.01252
 28 Au    0.00218    0.01276    0.01981
 29 Au    0.02966    0.00935    0.03764
 30 Pd   -0.02521   -0.05727    0.01575
 31 Pd    0.00357   -0.00250   -0.02011
 32 Pd    0.00182    0.01369   -0.03544
 33 Pd   -0.01339   -0.02963    0.03117
 34 Pd    0.00695    0.00004   -0.00949
 35 Pd   -0.03565   -0.00601    0.00493
 36 Pd    0.01242    0.01132    0.02672
 37 Pd   -0.00046    0.03153   -0.02209
 38 Pd    0.01374   -0.00233   -0.05345
 39 Pd    0.04898   -0.00968   -0.09389
 40 Pd   -0.00483    0.05495    0.01957

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986859   -0.002281   10.045411    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004728    1.962975   10.019652    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979326    1.996642   11.985851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993803   -0.001946   12.001887    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987465   -0.001035   13.966011    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.982608    2.006017   13.982416    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985856    2.032791   16.009145    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.979371   -0.013554   16.021861    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.973094   -0.004096   18.161992    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.999040    1.978625   18.053715    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.958848    4.013422    9.891614    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002838    6.057667   10.016436    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978487    6.023925   11.995371    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.996881    4.012173   11.972786    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.979446    4.011503   13.997901    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993147    6.014300   13.991215    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984302    5.990338   16.012428    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977677    4.026467   16.022187    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.918593    4.010460   18.125829    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010535    6.031679   18.038782    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.045846    4.013278   19.821046    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000410   -0.000776   10.038340    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.967274    1.987283   10.037568    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010223    1.998462   12.000263    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983020   -0.000822   11.996253    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.001269   -0.009073   13.960170    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.996506    2.021374   13.966689    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.998752    2.041164   16.014221    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.995782   -0.011892   16.004848    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.012656   -0.023192   18.179499    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.965299    2.008263   18.044274    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.029546    4.012323   10.019717    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969011    6.034265   10.034347    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010097    6.024260   11.993646    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983546    4.012211   11.989888    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013867    4.026879   13.987756    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.987480    6.001393   13.974768    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002851    5.989738   16.000123    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995258    4.025374   16.023163    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.041217    4.036135   18.033210    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.953337    6.004932   18.032090    ( 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 13:03:13  -118.210613  -2.84
iter:   2 13:04:11  -120.982265  -2.67  -2.60
iter:   3 13:05:10  -118.139564  -3.11  -2.02
iter:   4 13:06:09  -118.066494  -3.84  -2.86
iter:   5 13:07:10  -118.062650c -4.53  -3.31
iter:   6 13:08:09  -118.061890c -4.88  -3.36
iter:   7 13:09:08  -118.060176c -4.99  -3.55
iter:   8 13:10:09  -118.060612c -5.52  -3.62
iter:   9 13:11:10  -118.061048c -5.77  -3.79
iter:  10 13:12:10  -118.060343c -5.83  -3.90
iter:  11 13:13:09  -118.060864c -6.09  -3.87
iter:  12 13:14:13  -118.060596c -6.42  -4.11c
iter:  13 13:15:17  -118.060805c -6.58  -4.25c
iter:  14 13:16:19  -118.060320c -6.62  -4.27c
iter:  15 13:17:23  -118.060424c -6.94  -4.41c
iter:  16 13:18:26  -118.060540c -7.39  -4.67c
iter:  17 13:19:29  -118.060423c -7.69c -4.64c

Converged after 17 iterations.

Dipole moment: (-2.251553, 3.003075, 0.138262) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -202.997236
Potential:      +26.763395
External:        +0.000000
XC:             +62.374000
Entropy (-ST):   -2.299162
Local:           -3.051002
--------------------------
Free energy:   -119.210004
Extrapolated:  -118.060423

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32532    1.45933
  0   307     -0.30863    1.39104
  0   308     -0.25293    1.13371
  0   309     -0.22289    0.98435

  1   306     -0.25344    1.13623
  1   307     -0.23729    1.05626
  1   308     -0.20197    0.88028
  1   309     -0.18080    0.77765


Fermi level: -0.22602

No gap

Forces in eV/Ang:
  0 Pd   -0.00450    0.00238   -0.01567
  1 Pd    0.00092   -0.00091   -0.03021
  2 Pd    0.00041    0.00279    0.01035
  3 Pd    0.00833    0.00135    0.01798
  4 Pd    0.00611    0.00028    0.02226
  5 Pd   -0.01995    0.02301    0.02211
  6 Pd   -0.01240   -0.00843    0.01956
  7 Au   -0.02057   -0.00892   -0.01695
  8 Au   -0.01753    0.00038    0.00319
  9 Pd   -0.01624    0.01911   -0.00724
 10 Au    0.00839   -0.00624   -0.04440
 11 Pd    0.00334    0.00253   -0.03262
 12 Pd   -0.00032    0.00601    0.00594
 13 Au   -0.00712   -0.00432   -0.00520
 14 Pd    0.01354   -0.00206    0.04052
 15 Pd   -0.01809   -0.01386    0.03405
 16 Pd   -0.01250    0.00848    0.00814
 17 Pd    0.00821   -0.00298    0.01902
 18 Au    0.02058   -0.00904   -0.01791
 19 Pd   -0.00617   -0.01716   -0.01788
 20 Pd    0.04135   -0.00596   -0.00284
 21 Pd    0.00336    0.00036    0.01337
 22 Pd    0.00133   -0.01015   -0.02313
 23 Pd    0.00390   -0.00948    0.01075
 24 Pd   -0.01148   -0.00145    0.01892
 25 Pd   -0.00361   -0.00406    0.00390
 26 Pd    0.01537    0.01105    0.01463
 27 Au    0.00501    0.00945   -0.01576
 28 Au    0.01301   -0.00276    0.00447
 29 Au   -0.01490    0.00254    0.00424
 30 Pd   -0.00233   -0.00863    0.01447
 31 Pd   -0.00760   -0.00134   -0.02839
 32 Pd   -0.00223    0.01444   -0.02309
 33 Pd    0.00629    0.01508    0.01638
 34 Pd    0.00651   -0.00215    0.01456
 35 Pd   -0.01381   -0.00458    0.03157
 36 Pd    0.01270   -0.00432    0.01606
 37 Pd    0.00436    0.00409   -0.00338
 38 Pd   -0.00155   -0.00088   -0.02358
 39 Pd    0.00490   -0.00515   -0.07547
 40 Pd    0.00712    0.00969    0.00675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985897   -0.002268   10.044581    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.005220    1.961078   10.015810    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.979987    1.999117   11.985225    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994465   -0.001770   12.006022    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988340   -0.000733   13.969127    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979944    2.009606   13.985435    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984178    2.031043   16.014118    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976748   -0.014087   16.021443    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.968057   -0.004625   18.168581    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996908    1.977057   18.050080    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.959302    4.012872    9.878906    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.003205    6.059599   10.011902    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.979118    6.022352   11.994157    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.994318    4.011704   11.968526    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.982122    4.011311   14.002162    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990393    6.011862   13.995168    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.982327    5.991986   16.015968    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976737    4.025971   16.027685    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.916372    4.009094   18.126508    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.009240    6.032592   18.033711    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.056916    4.012554   19.813084    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.001118   -0.000558   10.040731    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.966763    1.984760   10.034935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.010063    1.998511   12.002740    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981946   -0.000847   12.000357    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.001101   -0.009007   13.962318    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998805    2.022565   13.968861    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.998922    2.039921   16.012348    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.997324   -0.011458   16.007420    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.012513   -0.022885   18.186422    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.962825    2.004270   18.047016    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.029930    4.012134   10.016027    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968445    6.037331   10.031302    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.010240    6.025005   11.996304    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.986343    4.012004   11.989604    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.011171    4.026066   13.990641    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.989905    6.001160   13.976401    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003471    5.992520   15.998651    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.996208    4.025099   16.018846    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.047126    4.035914   18.019526    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952878    6.008545   18.034094    ( 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 13:21:00  -118.394371  -3.13
iter:   2 13:22:02  -124.789156  -2.28  -2.41
iter:   3 13:23:03  -118.378900  -2.81  -1.84
iter:   4 13:24:04  -118.080911  -3.49  -2.54
iter:   5 13:25:04  -118.066213  -4.23  -3.19
iter:   6 13:26:05  -118.065944c -5.02  -3.38
iter:   7 13:27:05  -118.064635c -5.35  -3.58
iter:   8 13:28:06  -118.063950c -5.52  -3.73
iter:   9 13:29:06  -118.064124c -5.86  -3.80
iter:  10 13:30:07  -118.064211c -6.27  -4.02c
iter:  11 13:31:10  -118.064531c -6.25  -4.13c
iter:  12 13:32:10  -118.064208c -6.73  -4.15c
iter:  13 13:33:10  -118.064452c -6.98  -4.34c
iter:  14 13:34:12  -118.064041c -6.86  -4.23c
iter:  15 13:35:12  -118.064120c -7.24  -4.65c
iter:  16 13:36:12  -118.064132c -7.67c -4.78c

Converged after 16 iterations.

Dipole moment: (-2.155289, 2.984210, 0.137952) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8661686.411014)

Kinetic:       -203.613986
Potential:      +27.261958
External:        +0.000000
XC:             +62.496527
Entropy (-ST):   -2.298062
Local:           -3.059600
--------------------------
Free energy:   -119.213164
Extrapolated:  -118.064132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32687    1.45840
  0   307     -0.31041    1.39103
  0   308     -0.25375    1.12898
  0   309     -0.22505    0.98618

  1   306     -0.25524    1.13631
  1   307     -0.23880    1.05490
  1   308     -0.20465    0.88472
  1   309     -0.18176    0.77372


Fermi level: -0.22781

No gap

Forces in eV/Ang:
  0 Pd   -0.00007    0.00476   -0.00192
  1 Pd    0.00006   -0.00217   -0.01465
  2 Pd   -0.00450   -0.01021   -0.00084
  3 Pd   -0.00534    0.00086   -0.00552
  4 Pd   -0.00332    0.00151   -0.00214
  5 Pd   -0.01147    0.00958    0.00983
  6 Pd   -0.00836   -0.00389    0.00960
  7 Au   -0.00686    0.00003   -0.00183
  8 Au    0.01095    0.00136   -0.00117
  9 Pd   -0.00781    0.01113    0.00500
 10 Au   -0.00118   -0.00336   -0.00663
 11 Pd    0.00418    0.00140   -0.01136
 12 Pd   -0.00189    0.00972   -0.00095
 13 Au    0.01107    0.00628   -0.00304
 14 Pd    0.00402    0.00214    0.01995
 15 Pd   -0.00640   -0.01290    0.01142
 16 Pd   -0.00736   -0.00160    0.00548
 17 Pd    0.00449    0.00024    0.00163
 18 Au    0.02513   -0.00329   -0.00594
 19 Pd   -0.00170   -0.01592    0.00394
 20 Pd    0.02797   -0.00270   -0.01331
 21 Pd   -0.00173    0.00008    0.01279
 22 Pd    0.00475   -0.00057   -0.00572
 23 Pd    0.00281    0.00586   -0.00141
 24 Pd    0.00880    0.00234    0.00266
 25 Pd   -0.00357   -0.00278    0.00379
 26 Pd    0.01066    0.00434    0.00119
 27 Au    0.00445   -0.01137   -0.01008
 28 Au   -0.00588   -0.00196   -0.00908
 29 Au   -0.03101    0.00070   -0.01442
 30 Pd   -0.00119    0.01149    0.01114
 31 Pd   -0.00359    0.00136   -0.00524
 32 Pd    0.00105    0.00029   -0.00419
 33 Pd   -0.00014   -0.01001    0.00394
 34 Pd   -0.00555    0.00266   -0.00165
 35 Pd   -0.00588    0.00874    0.00141
 36 Pd    0.00439   -0.00561    0.00492
 37 Pd    0.00652    0.00684   -0.00155
 38 Pd    0.00243    0.00335    0.00111
 39 Pd   -0.01129    0.00080   -0.03197
 40 Pd    0.00410   -0.01161    0.00402

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.921    18.921   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    112.724   112.724   1.3% ||
Hamiltonian:                                14.067     0.073   0.0% |
 Atomic:                                     2.785     1.778   0.0% |
  XC Correction:                             1.007     1.007   0.0% |
 Calculate atomic Hamiltonians:              7.473     7.473   0.1% |
 Communicate:                                0.034     0.034   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 3.649     3.649   0.0% |
LCAO initialization:                        88.713     0.455   0.0% |
 LCAO eigensolver:                           7.442     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.051     0.051   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.383     0.383   0.0% |
  Potential matrix:                          6.902     6.902   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              78.935    78.935   0.9% |
 Set positions (LCAO WFS):                   1.880     0.426   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.974     0.974   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.625     0.625   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                8190.511   456.096   5.4% |-|
 Davidson:                                6863.806  1466.048  17.3% |------|
  Apply H:                                 506.827   496.173   5.9% |-|
   HMM T:                                   10.654    10.654   0.1% |
  Subspace diag:                          1108.327     0.037   0.0% |
   calc_h_matrix:                          754.040   216.623   2.6% ||
    Apply H:                               537.417   525.461   6.2% |-|
     HMM T:                                 11.956    11.956   0.1% |
   diagonalize:                             19.243    19.243   0.2% |
   rotate_psi:                             335.007   335.007   4.0% |-|
  calc. matrices:                         2398.503  1371.414  16.2% |-----|
   Apply H:                               1027.089  1005.023  11.9% |----|
    HMM T:                                  22.065    22.065   0.3% |
  diagonalize:                             667.313   667.313   7.9% |--|
  rotate_psi:                              716.788   716.788   8.5% |--|
 Density:                                  518.428     0.007   0.0% |
  Atomic density matrices:                   1.731     1.731   0.0% |
  Mix:                                     205.405   205.405   2.4% ||
  Multipole moments:                         0.137     0.137   0.0% |
  Pseudo density:                          311.148   311.141   3.7% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              325.213     1.724   0.0% |
  Atomic:                                   58.578    35.515   0.4% |
   XC Correction:                           23.063    23.063   0.3% |
  Calculate atomic Hamiltonians:           180.400   180.400   2.1% ||
  Communicate:                               0.168     0.168   0.0% |
  Poisson:                                   1.237     1.237   0.0% |
  XC 3D grid:                               83.106    83.106   1.0% |
 Orthonormalize:                            26.968     0.003   0.0% |
  calc_s_matrix:                             4.624     4.624   0.1% |
  inverse-cholesky:                          0.418     0.418   0.0% |
  projections:                              14.561    14.561   0.2% |
  rotate_psi_s:                              7.362     7.362   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.009    42.009   0.5% |
-------------------------------------------------------------------
Total:                                              8467.605 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 13:36:31 2023
