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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 11:15:25 2023
Arch:   x86_64
Pid:    40828
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: 184.48 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  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Au   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999106    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:17:48  -152.406738
iter:   2 11:18:42  -144.157336  -1.29  -1.21
iter:   3 11:19:36  -152.190736  -1.49  -1.26
iter:   4 11:20:31  -143.055891  -1.33  -1.23
iter:   5 11:21:28  -133.646584  -0.54  -1.30
iter:   6 11:22:25  -125.458139  -1.56  -1.67
iter:   7 11:23:21  -119.909724  -1.81  -1.80
iter:   8 11:24:18  -118.735460  -2.29  -1.84
iter:   9 11:25:17  -118.553365  -2.09  -1.95
iter:  10 11:26:13  -118.121002  -2.71  -2.08
iter:  11 11:27:09  -117.871128  -3.06  -2.15
iter:  12 11:28:01  -117.806817  -3.29  -2.22
iter:  13 11:28:57  -117.705497c -3.07  -2.29
iter:  14 11:29:53  -117.607503c -3.17  -2.36
iter:  15 11:30:49  -117.581162c -3.44  -2.57
iter:  16 11:31:46  -117.557406c -3.73  -2.68
iter:  17 11:32:41  -117.548281c -4.19  -2.82
iter:  18 11:33:37  -117.539905c -4.36  -2.89
iter:  19 11:34:33  -117.538261c -4.23  -3.05
iter:  20 11:35:29  -117.538870c -4.70  -3.24
iter:  21 11:36:26  -117.538033c -5.38  -3.32
iter:  22 11:37:23  -117.538218c -5.50  -3.42
iter:  23 11:38:19  -117.541318c -5.23  -3.47
iter:  24 11:39:15  -117.537995c -5.52  -3.32
iter:  25 11:40:12  -117.537662c -5.77  -3.61
iter:  26 11:41:09  -117.537466c -6.15  -3.82
iter:  27 11:42:06  -117.537229c -6.23  -3.99
iter:  28 11:43:03  -117.537084c -6.36  -4.17c
iter:  29 11:44:00  -117.537083c -6.76  -4.29c
iter:  30 11:44:57  -117.536950c -7.10  -4.19c
iter:  31 11:45:56  -117.537017c -7.31  -4.21c
iter:  32 11:46:54  -117.536998c -7.14  -4.41c
iter:  33 11:47:52  -117.537022c -7.33  -4.56c
iter:  34 11:48:49  -117.537008c -7.72c -4.69c

Converged after 34 iterations.

Dipole moment: (-5.286977, -0.057775, 0.248487) |e|*Ang

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

Kinetic:       -188.686178
Potential:      +15.936855
External:        +0.000000
XC:             +59.430066
Entropy (-ST):   -2.283902
Local:           -3.075800
--------------------------
Free energy:   -118.678959
Extrapolated:  -117.537008

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28493    1.44954
  0   307     -0.24165    1.26151
  0   308     -0.23027    1.20777
  0   309     -0.20748    1.09656

  1   306     -0.21092    1.11357
  1   307     -0.18717    0.99531
  1   308     -0.17949    0.95693
  1   309     -0.16003    0.86053


Fermi level: -0.18811

No gap

Forces in eV/Ang:
  0 Pd   -0.05131    0.00075    0.03580
  1 Au    0.00334    0.00516   -0.30550
  2 Pd    0.20457   -0.00244   -0.06536
  3 Pd    0.00778    0.00248    0.17860
  4 Pd    0.13493   -0.12851    0.01598
  5 Pd   -0.14247    0.00766   -0.11709
  6 Pd   -0.04060   -0.06200    0.05579
  7 Au    0.00354    0.00298    0.17121
  8 Pd   -0.10402    0.00070   -0.12224
  9 Pd    0.12251    0.03348    0.22768
 10 Pd   -0.06892   -0.00001    0.01783
 11 Au    0.00363   -0.00526   -0.28879
 12 Pd    0.06587    0.00373    0.06695
 13 Pd   -0.10615    0.00163    0.03080
 14 Pd    0.30844    0.14171    0.13659
 15 Pd   -0.13005   -0.01728   -0.11120
 16 Pd   -0.16999    0.04837   -0.08175
 17 Pd    0.03526   -0.00512   -0.02777
 18 Au   -0.09457    0.00084    0.56920
 19 Pd    0.12638   -0.02602    0.20699
 20 Pd    0.05564   -0.00504   -1.02904
 21 Pd    0.04658   -0.00033    0.01544
 22 Pd    0.00298    0.00274   -0.04209
 23 Pd   -0.19975   -0.12692   -0.20274
 24 Au   -0.00720   -0.15922   -0.30541
 25 Pd   -0.14271   -0.14018    0.04521
 26 Au    0.18481   -0.17856    0.34667
 27 Pd    0.04887   -0.03889    0.31417
 28 Pd   -0.00562   -0.10577    0.21936
 29 Pd    0.10246   -0.00003   -0.10536
 30 Pd   -0.12000   -0.10517   -0.16858
 31 Pd    0.05884   -0.00090   -0.01892
 32 Pd    0.00371    0.00178   -0.00608
 33 Pd   -0.06223    0.13073   -0.06488
 34 Au    0.15838    0.16321   -0.46825
 35 Au   -0.35868    0.17815    0.19067
 36 Pd    0.14017    0.13401    0.27133
 37 Pd    0.16884    0.03474    0.18036
 38 Pd   -0.00820    0.10875    0.33303
 39 Pd   -0.04908    0.00348    0.08166
 40 Pd   -0.11525    0.10034   -0.19322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.983079    0.000075   10.003580    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993992    2.005964    9.969450    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.008667    2.005204   11.998912    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994435    0.000248   12.023307    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001703   -0.012851   14.012493    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.979410    2.006214   13.999186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984150    1.999248   16.021923    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994012    0.000298   16.033465    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977807    0.000070   18.009568    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.005909    2.008796   18.044559    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981318    4.010895   10.001783    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994021    6.015818    9.971121    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.994797    6.016717   12.012143    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983043    4.011059   12.008528    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.019054    4.025067   14.024555    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980653    6.014615   13.999776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971211    6.021181   16.008169    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997183    4.010384   16.013567    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.978752    4.010980   18.078712    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.006296    6.013741   18.042491    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999222    4.010392   19.924336    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.003763   -0.000033   10.001544    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983060    2.005722    9.995791    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979131    1.992756   11.985174    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982042   -0.015922   11.974907    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984835   -0.014018   14.015417    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.001243    1.987592   14.045563    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003993    2.001559   16.047760    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982200   -0.010577   16.038280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009351   -0.000003   18.011255    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.970762    1.994930   18.004934    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.004989    4.010806    9.998108    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983133    6.016522    9.999392    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.992883    6.029416   11.998960    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.998600    4.027216   11.958623    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.963237    4.028711   14.029963    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996779    6.029745   14.038028    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.015990    6.019818   16.034380    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981942    4.021771   16.049646    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994198    4.011244   18.029957    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971237    6.026378   18.002470    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 11:50:16  -128.263867  -1.57
iter:   2 11:51:15  -194.869982  -0.88  -1.71
iter:   3 11:52:14  -126.033327  -1.51  -1.27
iter:   4 11:53:11  -119.040715  -2.03  -1.86
iter:   5 11:54:10  -118.114363  -2.62  -2.27
iter:   6 11:55:09  -118.013115  -3.45  -2.48
iter:   7 11:56:07  -117.861560c -3.06  -2.54
iter:   8 11:57:05  -117.783597c -4.06  -2.59
iter:   9 11:58:05  -117.750087c -3.72  -2.81
iter:  10 11:59:05  -117.744785c -4.02  -2.94
iter:  11 12:00:04  -117.739471c -4.62  -3.04
iter:  12 12:01:03  -117.738844c -4.82  -3.17
iter:  13 12:02:03  -117.747054c -5.10  -3.20
iter:  14 12:03:01  -117.737395c -4.75  -3.09
iter:  15 12:03:58  -117.738277c -4.79  -3.38
iter:  16 12:04:56  -117.737721c -5.62  -3.42
iter:  17 12:05:54  -117.736890c -5.34  -3.56
iter:  18 12:06:51  -117.736539c -5.44  -3.74
iter:  19 12:07:51  -117.736596c -6.08  -3.94
iter:  20 12:08:47  -117.736477c -5.96  -3.75
iter:  21 12:09:43  -117.736229c -6.39  -4.01c
iter:  22 12:10:41  -117.736140c -6.63  -4.28c
iter:  23 12:11:39  -117.736201c -6.78  -4.35c
iter:  24 12:12:37  -117.736175c -7.14  -4.41c
iter:  25 12:13:36  -117.736283c -7.04  -4.44c
iter:  26 12:14:33  -117.736269c -7.54c -4.68c

Converged after 26 iterations.

Dipole moment: (-5.377200, 2.360401, 0.243016) |e|*Ang

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

Kinetic:       -191.176395
Potential:      +17.889609
External:        +0.000000
XC:             +59.787992
Entropy (-ST):   -2.293926
Local:           -3.090511
--------------------------
Free energy:   -118.883232
Extrapolated:  -117.736269

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28634    1.42885
  0   307     -0.24788    1.26007
  0   308     -0.23371    1.19289
  0   309     -0.21059    1.07957

  1   306     -0.21045    1.07886
  1   307     -0.19432    0.99838
  1   308     -0.18119    0.93286
  1   309     -0.16719    0.86362


Fermi level: -0.19464

No gap

Forces in eV/Ang:
  0 Pd    0.04040   -0.00760   -0.00350
  1 Au   -0.01489   -0.00690   -0.23471
  2 Pd   -0.01631   -0.01831    0.00030
  3 Pd   -0.01356   -0.01899   -0.04946
  4 Pd    0.01981   -0.02247   -0.01460
  5 Pd   -0.00754   -0.04631    0.04995
  6 Pd    0.07112    0.06242    0.14515
  7 Au    0.00513   -0.02192    0.09802
  8 Pd   -0.03111   -0.01362   -0.02077
  9 Pd    0.03038   -0.10632    0.03864
 10 Pd    0.05589    0.00881   -0.08680
 11 Au   -0.01242    0.00805   -0.16133
 12 Pd    0.06455    0.02488   -0.01902
 13 Pd    0.00249    0.01566   -0.13145
 14 Pd   -0.04138    0.00086    0.05492
 15 Pd   -0.02664    0.06974    0.05028
 16 Pd    0.04401   -0.05932    0.11571
 17 Pd   -0.10298    0.00713    0.18828
 18 Au   -0.22815    0.01220    0.14997
 19 Pd    0.03406    0.10748   -0.01108
 20 Pd    0.12427   -0.00165   -0.42665
 21 Pd   -0.03871   -0.00949   -0.06668
 22 Pd    0.01091   -0.02244   -0.05547
 23 Pd    0.04727    0.03906    0.05199
 24 Au    0.01608    0.06292    0.06999
 25 Pd   -0.00496   -0.00711    0.04535
 26 Au   -0.05950    0.09435   -0.08155
 27 Pd   -0.02158    0.00844    0.03518
 28 Pd   -0.00895   -0.01638    0.03504
 29 Pd    0.02725   -0.01465    0.04268
 30 Pd   -0.03935   -0.04868   -0.03188
 31 Pd   -0.03021    0.00940   -0.02503
 32 Pd    0.01043    0.02881   -0.14838
 33 Pd   -0.03933   -0.02555   -0.00460
 34 Au   -0.07399   -0.07693    0.23333
 35 Au    0.17814   -0.05180   -0.07041
 36 Pd   -0.00957   -0.03941    0.01058
 37 Pd   -0.02957    0.02175    0.06746
 38 Pd    0.02336   -0.01003    0.12265
 39 Pd    0.08988    0.01592   -0.00402
 40 Pd   -0.03770    0.04675    0.00706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986335   -0.000758   10.004072    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992407    2.005319    9.935633    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.011890    2.003094   11.997331    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993109   -0.001817   12.022180    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.007251   -0.018539   14.011254    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975049    2.001219   14.001888    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.991110    2.004705   16.039550    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994674   -0.002082   16.048664    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971757   -0.001438   18.004226    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012335    1.997720   18.054506    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.985873    4.011881    9.992506    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992720    6.016589    9.945931    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003649    6.019594   12.011666    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980702    4.012852   11.994574    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022036    4.028662   14.034075    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.974461    6.021996   14.002659    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.971941    6.015734   16.019105    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.986525    4.011056   16.033958    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.950877    4.012366   18.109552    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.013229    6.025131   18.046360    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.014508    4.010082   19.851171    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000580   -0.001104    9.994461    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984355    2.003278    9.988542    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979492    1.993995   11.985989    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.983664   -0.012809   11.975202    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980756   -0.018274   14.021611    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999144    1.993746   14.044992    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002783    2.001544   16.059454    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981058   -0.015022   16.047618    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014931   -0.001644   18.013432    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963395    1.986885   17.997204    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003060    4.011837    9.994839    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.984392    6.019791    9.982631    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986944    6.029783   11.996844    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.994227    4.022633   11.973184    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.974325    4.027310   14.026788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999168    6.028641   14.045910    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.016848    6.023110   16.046385    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984354    4.023332   16.071598    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.003048    4.013112   18.031523    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.964172    6.034088   17.998490    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 12:16:02  -126.388766  -1.97
iter:   2 12:17:02  -185.589357  -1.00  -1.77
iter:   3 12:18:02  -124.826358  -1.63  -1.31
iter:   4 12:19:01  -118.620071  -2.15  -1.91
iter:   5 12:19:58  -117.939835  -2.82  -2.40
iter:   6 12:20:56  -117.915730  -3.60  -2.68
iter:   7 12:21:54  -117.831801c -3.58  -2.72
iter:   8 12:22:52  -117.818924c -4.41  -2.86
iter:   9 12:23:50  -117.808947c -4.25  -2.92
iter:  10 12:24:47  -117.799460c -4.36  -3.10
iter:  11 12:25:44  -117.798452c -4.84  -3.27
iter:  12 12:26:42  -117.807264c -4.78  -3.36
iter:  13 12:27:39  -117.796338c -5.06  -3.10
iter:  14 12:28:36  -117.796188c -5.26  -3.56
iter:  15 12:29:34  -117.796094c -5.64  -3.63
iter:  16 12:30:32  -117.796036c -6.04  -3.71
iter:  17 12:31:29  -117.795645c -5.85  -3.82
iter:  18 12:32:28  -117.795704c -6.10  -3.93
iter:  19 12:33:27  -117.795468c -6.46  -4.00
iter:  20 12:34:26  -117.795488c -6.27  -3.84
iter:  21 12:35:25  -117.795369c -6.61  -4.12c
iter:  22 12:36:25  -117.795288c -6.71  -4.25c
iter:  23 12:37:27  -117.795267c -7.12  -4.40c
iter:  24 12:38:27  -117.795293c -7.11  -4.43c
iter:  25 12:39:29  -117.795401c -6.96  -4.53c
iter:  26 12:40:31  -117.795316c -7.44c -4.48c

Converged after 26 iterations.

Dipole moment: (-5.408822, 3.321251, 0.232670) |e|*Ang

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

Kinetic:       -193.852047
Potential:      +20.044339
External:        +0.000000
XC:             +60.237253
Entropy (-ST):   -2.294820
Local:           -3.077451
--------------------------
Free energy:   -118.942726
Extrapolated:  -117.795316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29039    1.40925
  0   307     -0.25874    1.26961
  0   308     -0.23978    1.17965
  0   309     -0.21978    1.08146

  1   306     -0.21530    1.05918
  1   307     -0.20307    0.99809
  1   308     -0.18741    0.91999
  1   309     -0.17707    0.86885


Fermi level: -0.20345

No gap

Forces in eV/Ang:
  0 Pd    0.03284   -0.00559   -0.01794
  1 Au    0.00596   -0.01641   -0.10994
  2 Pd    0.00085    0.02072   -0.02128
  3 Pd    0.02857    0.02381   -0.10619
  4 Pd   -0.04899    0.04735    0.05329
  5 Pd    0.03235    0.01988    0.06956
  6 Pd    0.01450    0.03271    0.04957
  7 Au   -0.01177    0.00559   -0.00354
  8 Pd   -0.01659   -0.01301    0.05184
  9 Pd   -0.01091   -0.14050   -0.03055
 10 Pd   -0.01827    0.00915   -0.02202
 11 Au   -0.00067    0.01673   -0.10643
 12 Pd   -0.02077   -0.03267   -0.06346
 13 Pd    0.02027   -0.01515   -0.05647
 14 Pd   -0.03060   -0.03082    0.01589
 15 Pd    0.05873   -0.04082    0.08281
 16 Pd    0.05183   -0.03914    0.09957
 17 Pd   -0.01365    0.00953    0.10012
 18 Au   -0.20699    0.01054    0.03510
 19 Pd   -0.01950    0.12197   -0.04955
 20 Pd    0.11640    0.00873   -0.02324
 21 Pd   -0.02914    0.00034   -0.02760
 22 Pd    0.00817    0.01154   -0.01651
 23 Pd   -0.02351    0.00274   -0.00532
 24 Au   -0.01992    0.00306    0.06334
 25 Pd    0.02787    0.02258    0.02653
 26 Au    0.00981   -0.00116    0.02884
 27 Pd   -0.03594    0.02770   -0.07225
 28 Pd    0.02376    0.04917   -0.10429
 29 Pd    0.00418   -0.00074    0.10569
 30 Pd   -0.01397   -0.04242    0.05116
 31 Pd    0.00464    0.00511   -0.00778
 32 Pd    0.01202   -0.01661   -0.02675
 33 Pd   -0.00272   -0.01339   -0.02606
 34 Au    0.02463    0.01591    0.03559
 35 Au   -0.01793   -0.00925    0.05052
 36 Pd   -0.01481   -0.01418   -0.01748
 37 Pd   -0.06553   -0.04405   -0.04813
 38 Pd    0.00183   -0.03490   -0.00864
 39 Pd    0.15705    0.00981   -0.07143
 40 Pd   -0.01009    0.03568    0.10151

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991346   -0.001792   10.002268    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992616    2.002990    9.905614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015183    2.004968   11.993338    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996399    0.000523   12.009654    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004271   -0.015764   14.017870    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976240    2.001990   14.010833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.995237    2.010427   16.053197    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993428   -0.002226   16.055594    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.966313   -0.003694   18.007776    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014522    1.975579   18.056479    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.984557    4.013444    9.986305    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992176    6.019007    9.919791    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.004926    6.016467   12.003874    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.981434    4.011576   11.982248    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022145    4.027372   14.041053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978511    6.019311   14.013453    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977327    6.009048   16.035407    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.981058    4.012501   16.054424    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.912505    4.014269   18.131243    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014527    6.045053   18.043365    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.035963    4.011053   19.810607    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996033   -0.001468    9.988341    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.985936    2.003881    9.983249    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.974653    1.993602   11.983659    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981617   -0.012763   11.980620    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981469   -0.018293   14.027837    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.001401    1.994207   14.051856    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998120    2.004769   16.057494    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983664   -0.011321   16.039689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018568   -0.002360   18.026991    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.957639    1.977315   17.999318    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.003500    4.012883    9.992410    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.986467    6.018884    9.972757    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983747    6.029435   11.992031    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997298    4.024537   11.978824    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.972741    4.027287   14.033990    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999490    6.027665   14.049222    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010269    6.018959   16.046395    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985424    4.020427   16.081971    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026351    4.015128   18.023607    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.959082    6.042607   18.008336    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 12:42:01  -120.989253  -2.19
iter:   2 12:43:01  -152.332069  -1.41  -1.97
iter:   3 12:44:03  -121.263455  -2.02  -1.48
iter:   4 12:45:04  -118.046314  -2.46  -2.07
iter:   5 12:46:05  -117.867950  -3.25  -2.60
iter:   6 12:47:07  -117.865977c -3.90  -2.84
iter:   7 12:48:10  -117.838935c -4.33  -2.91
iter:   8 12:49:09  -117.834555c -4.51  -3.09
iter:   9 12:50:08  -117.831748c -4.64  -3.16
iter:  10 12:51:08  -117.828726c -4.94  -3.30
iter:  11 12:52:09  -117.827875c -5.43  -3.48
iter:  12 12:53:11  -117.827669c -5.25  -3.60
iter:  13 12:54:14  -117.829051c -5.71  -3.65
iter:  14 12:55:16  -117.827647c -5.79  -3.68
iter:  15 12:56:16  -117.827468c -6.02  -3.59
iter:  16 12:57:17  -117.827359c -6.08  -3.90
iter:  17 12:58:17  -117.827465c -6.25  -4.10c
iter:  18 12:59:17  -117.827291c -6.47  -4.11c
iter:  19 13:00:19  -117.827026c -6.54  -4.22c
iter:  20 13:01:20  -117.827124c -7.26  -4.54c
iter:  21 13:02:20  -117.827039c -7.38  -4.60c
iter:  22 13:03:19  -117.827106c -7.65c -4.66c

Converged after 22 iterations.

Dipole moment: (-5.374633, 3.113376, 0.223440) |e|*Ang

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

Kinetic:       -196.970308
Potential:      +22.576294
External:        +0.000000
XC:             +60.793791
Entropy (-ST):   -2.290648
Local:           -3.081559
--------------------------
Free energy:   -118.972430
Extrapolated:  -117.827106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29783    1.40229
  0   307     -0.26925    1.27612
  0   308     -0.24644    1.16782
  0   309     -0.22955    1.08476

  1   306     -0.22205    1.04741
  1   307     -0.21167    0.99554
  1   308     -0.19452    0.91007
  1   309     -0.18764    0.87605


Fermi level: -0.21256

No gap

Forces in eV/Ang:
  0 Pd   -0.01052    0.00339   -0.00555
  1 Au    0.00318    0.01011   -0.03663
  2 Pd    0.01304    0.00660   -0.01654
  3 Pd   -0.00367   -0.00083   -0.02366
  4 Pd    0.01771    0.00276    0.00821
  5 Pd    0.00788    0.01715    0.02017
  6 Pd   -0.00403    0.01587    0.03123
  7 Au   -0.00078    0.01541   -0.07001
  8 Pd   -0.03416   -0.00456    0.06033
  9 Pd   -0.02444   -0.03688   -0.01302
 10 Pd   -0.01646   -0.00425   -0.01582
 11 Au    0.00454   -0.00653   -0.04251
 12 Pd    0.01880    0.00225   -0.01270
 13 Pd    0.01815   -0.00609   -0.01545
 14 Pd   -0.00057   -0.00962   -0.00649
 15 Pd   -0.00291   -0.01356    0.00285
 16 Pd   -0.00854   -0.00757    0.03962
 17 Pd   -0.01100   -0.01254    0.10591
 18 Au   -0.00397   -0.00597    0.05235
 19 Pd   -0.02889    0.02441   -0.00232
 20 Pd    0.05445    0.00910    0.03916
 21 Pd    0.01775    0.00317   -0.01058
 22 Pd    0.00057    0.00408    0.02552
 23 Pd   -0.00705    0.01722   -0.00996
 24 Au   -0.00778    0.00001   -0.00342
 25 Pd   -0.00020    0.01731   -0.01448
 26 Au    0.00479    0.03078   -0.02125
 27 Pd   -0.01599   -0.01387   -0.03401
 28 Pd   -0.00603   -0.00859   -0.02455
 29 Pd    0.01463    0.00007    0.04249
 30 Pd   -0.02431   -0.06797    0.05683
 31 Pd    0.01816   -0.00203    0.00122
 32 Pd   -0.00097   -0.00096    0.01980
 33 Pd   -0.00702   -0.01672   -0.01795
 34 Au   -0.00899   -0.00390   -0.00106
 35 Au   -0.02518   -0.01702   -0.00323
 36 Pd    0.00564   -0.02443   -0.00653
 37 Pd    0.00854    0.01165   -0.01756
 38 Pd   -0.00391    0.00101   -0.08549
 39 Pd    0.08619    0.00008   -0.05704
 40 Pd   -0.03060    0.07080    0.05905

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.991585   -0.001717   10.001142    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992931    2.003649    9.887481    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.018744    2.006145   11.989617    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996690    0.000834   12.003174    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006809   -0.015568   14.020750    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.976811    2.003982   14.016154    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996571    2.014701   16.063500    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993055   -0.000434   16.050169    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.959166   -0.005127   18.016103    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012839    1.963081   18.056950    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.982311    4.013420    9.981354    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992499    6.018876    9.902998    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.009039    6.016236   12.000042    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983598    4.010597   11.975101    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.023163    4.026445   14.043567    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978231    6.017525   14.016967    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977371    6.005605   16.046503    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.976850    4.011264   16.076972    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.897657    4.014155   18.149435    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.012055    6.055277   18.043136    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.051364    4.012521   19.793563    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.996908   -0.001264    9.984377    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986619    2.004330    9.984293    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.971902    1.995690   11.981266    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980150   -0.012755   11.981007    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980835   -0.016759   14.028447    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.002876    1.998842   14.051633    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.994594    2.003694   16.054396    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983430   -0.012215   16.035701    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022481   -0.002745   18.036625    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951558    1.964154   18.006375    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.006014    4.013020    9.991465    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987077    6.018883    9.970701    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.981048    6.027402   11.987825    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.996795    4.024386   11.980884    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.969318    4.025209   14.035654    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.000956    6.024239   14.050817    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010071    6.019843   16.045823    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.985456    4.020180   16.076571    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.045611    4.015935   18.013962    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952376    6.055807   18.018259    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 13:04:48  -118.329058  -2.61
iter:   2 13:05:49  -123.698695  -2.30  -2.37
iter:   3 13:06:48  -118.178458  -2.65  -1.89
iter:   4 13:07:49  -117.854274  -3.38  -2.50
iter:   5 13:08:50  -117.852512  -4.00  -3.10
iter:   6 13:09:49  -117.842841c -4.79  -3.07
iter:   7 13:10:52  -117.840120c -5.09  -3.35
iter:   8 13:11:52  -117.838955c -5.01  -3.50
iter:   9 13:12:53  -117.838721c -5.51  -3.67
iter:  10 13:13:54  -117.838787c -5.68  -3.77
iter:  11 13:14:54  -117.839935c -5.80  -3.65
iter:  12 13:15:54  -117.838697c -5.64  -3.69
iter:  13 13:16:54  -117.838608c -6.34  -3.97
iter:  14 13:17:52  -117.838549c -6.63  -4.07c
iter:  15 13:18:52  -117.838473c -6.47  -4.19c
iter:  16 13:19:52  -117.838574c -6.86  -4.46c
iter:  17 13:20:53  -117.838402c -7.33  -4.45c
iter:  18 13:21:52  -117.838518c -7.37  -4.38c
iter:  19 13:22:52  -117.838514c -7.45c -4.63c

Converged after 19 iterations.

Dipole moment: (-5.353081, 3.049230, 0.218697) |e|*Ang

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

Kinetic:       -199.108204
Potential:      +24.313571
External:        +0.000000
XC:             +61.190192
Entropy (-ST):   -2.286402
Local:           -3.090871
--------------------------
Free energy:   -118.981715
Extrapolated:  -117.838514

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30328    1.40092
  0   307     -0.27586    1.27996
  0   308     -0.25184    1.16602
  0   309     -0.23598    1.08802

  1   306     -0.22703    1.04346
  1   307     -0.21786    0.99767
  1   308     -0.19988    0.90801
  1   309     -0.19431    0.88050


Fermi level: -0.21833

No gap

Forces in eV/Ang:
  0 Pd   -0.01412    0.00458   -0.00340
  1 Au    0.00460    0.00997    0.00883
  2 Pd    0.01403   -0.00062   -0.00341
  3 Pd    0.00083    0.00040   -0.00108
  4 Pd   -0.00666    0.00277   -0.01628
  5 Pd   -0.01507    0.02346   -0.01596
  6 Pd   -0.03948   -0.01085    0.00787
  7 Au   -0.01122   -0.00876   -0.00767
  8 Pd   -0.00439    0.00272    0.02551
  9 Pd   -0.01122    0.00775    0.01012
 10 Pd   -0.00970   -0.00255    0.00045
 11 Au    0.00429   -0.00987   -0.00225
 12 Pd    0.00925   -0.00024    0.00061
 13 Pd   -0.00196    0.00090    0.00224
 14 Pd    0.02996    0.00273   -0.01143
 15 Pd   -0.00852   -0.02294   -0.01041
 16 Pd   -0.02271    0.00941    0.00933
 17 Pd    0.01033    0.00162    0.03100
 18 Au    0.00572   -0.00596    0.02252
 19 Pd   -0.01299   -0.00259    0.00732
 20 Pd    0.04154    0.00085    0.05044
 21 Pd    0.01588    0.00531    0.00392
 22 Pd   -0.00151    0.00085    0.02748
 23 Pd   -0.00959   -0.00295   -0.01220
 24 Au    0.00497   -0.00504    0.00971
 25 Pd    0.00970    0.00382   -0.04581
 26 Au    0.01807   -0.01477   -0.02418
 27 Pd    0.01772   -0.02308    0.00148
 28 Pd    0.00074    0.00274   -0.01285
 29 Pd   -0.03175    0.00310   -0.00981
 30 Pd   -0.00407   -0.01632    0.02060
 31 Pd    0.01350   -0.00395   -0.00883
 32 Pd   -0.00051   -0.00006    0.03604
 33 Pd   -0.00547   -0.00040   -0.00002
 34 Au    0.00670    0.00939   -0.01700
 35 Au   -0.04766    0.00752    0.00102
 36 Pd    0.00909    0.00176   -0.02793
 37 Pd    0.00710    0.02060   -0.00860
 38 Pd    0.02639    0.00507   -0.01990
 39 Pd    0.01389   -0.00758   -0.01436
 40 Pd   -0.00264    0.01338    0.01945

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990201   -0.001209   10.000518    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993461    2.004859    9.885171    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.020651    2.006214   11.988700    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996797    0.000879   12.001641    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006340   -0.015134   14.019301    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.975310    2.006841   14.015470    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.992526    2.014403   16.066439    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.991717   -0.001227   16.048575    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.957545   -0.005090   18.020416    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.011256    1.961570   18.058057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.981083    4.013157    9.980330    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.992997    6.017765    9.899843    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010866    6.016229   11.999350    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.983838    4.010586   11.973765    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.026297    4.026455   14.042692    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.977291    6.014831   14.016638    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975114    6.005888   16.049808    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977010    4.011289   16.084725    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.895257    4.013498   18.154772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.010147    6.057009   18.043668    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.058932    4.012852   19.796372    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998681   -0.000653    9.983966    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.986588    2.004430    9.987467    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.970712    1.995931   11.979860    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980538   -0.012969   11.982747    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981993   -0.015949   14.023402    ( 0.0000,  0.0000,  0.0000)
  26 Au     1.004809    1.998350   14.048233    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.995937    2.000961   16.053833    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983469   -0.011957   16.033435    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.019436   -0.002496   18.037305    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.950132    1.960157   18.009938    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.007802    4.012622    9.990241    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.987149    6.018955    9.974036    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.979938    6.026819   11.987203    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.997105    4.025040   11.980486    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.964235    4.025398   14.035644    ( 0.0000,  0.0000,  0.0000)
  36 Pd     1.002046    6.023638   14.047612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010553    6.022352   16.044750    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.988569    4.020562   16.073489    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050631    4.015243   18.010674    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.951018    6.059469   18.022313    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  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 13:24:20  -117.987518  -3.42
iter:   2 13:25:22  -121.506549  -2.64  -2.58
iter:   3 13:26:21  -117.946874  -3.08  -1.97
iter:   4 13:27:24  -117.847558  -3.87  -2.78
iter:   5 13:28:25  -117.842452c -4.59  -3.40
iter:   6 13:29:26  -117.842149c -5.40  -3.54
iter:   7 13:30:14  -117.841719c -5.67  -3.85
iter:   8 13:31:08  -117.841681c -5.95  -3.96
iter:   9 13:32:10  -117.841704c -6.42  -4.12c
iter:  10 13:33:11  -117.841943c -6.41  -4.23c
iter:  11 13:34:13  -117.841755c -6.75  -4.20c
iter:  12 13:35:13  -117.841582c -7.00  -4.44c
iter:  13 13:36:13  -117.841792c -7.32  -4.58c
iter:  14 13:37:11  -117.841634c -7.21  -4.42c
iter:  15 13:38:09  -117.841636c -7.58c -4.89c

Converged after 15 iterations.

Dipole moment: (-5.300956, 2.959309, 0.217959) |e|*Ang

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

Kinetic:       -199.926116
Potential:      +25.014987
External:        +0.000000
XC:             +61.307072
Entropy (-ST):   -2.285552
Local:           -3.094802
--------------------------
Free energy:   -118.984412
Extrapolated:  -117.841636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30428    1.40066
  0   307     -0.27713    1.28095
  0   308     -0.25305    1.16674
  0   309     -0.23748    1.09022

  1   306     -0.22803    1.04317
  1   307     -0.21905    0.99833
  1   308     -0.20083    0.90747
  1   309     -0.19551    0.88117


Fermi level: -0.21939

No gap

Forces in eV/Ang:
  0 Pd   -0.00515    0.00207   -0.00702
  1 Au    0.00197    0.00390    0.00943
  2 Pd    0.01286    0.00292   -0.01127
  3 Pd   -0.00148   -0.00213   -0.00600
  4 Pd    0.01275   -0.00478   -0.00304
  5 Pd   -0.01175   -0.00132    0.00287
  6 Pd   -0.01294   -0.01044    0.00180
  7 Au   -0.01501    0.00291   -0.01347
  8 Pd   -0.00033    0.00302    0.01970
  9 Pd   -0.00995    0.01295    0.01348
 10 Pd   -0.00538   -0.00092   -0.00472
 11 Au    0.00295   -0.00308    0.00399
 12 Pd    0.01157   -0.00131   -0.00739
 13 Pd   -0.00235    0.00261   -0.01290
 14 Pd    0.01517    0.00265    0.00126
 15 Pd   -0.00971    0.00474    0.00092
 16 Pd   -0.01297    0.00841   -0.00151
 17 Pd   -0.00012   -0.00263    0.01401
 18 Au    0.02028   -0.00411    0.02719
 19 Pd   -0.00899   -0.01308    0.01864
 20 Pd    0.02853    0.00092    0.01420
 21 Pd    0.00839    0.00130   -0.00063
 22 Pd    0.00087    0.00020    0.01069
 23 Pd   -0.00836    0.00484   -0.01008
 24 Au    0.00703   -0.00648   -0.00982
 25 Pd   -0.01401   -0.00046   -0.01525
 26 Au    0.00134    0.00991   -0.00807
 27 Pd    0.01097   -0.01153   -0.00938
 28 Pd   -0.00097   -0.00425   -0.00538
 29 Pd   -0.02518    0.00037   -0.00502
 30 Pd   -0.00473   -0.00482    0.01959
 31 Pd    0.01015   -0.00117   -0.01264
 32 Pd    0.00051    0.00162    0.01632
 33 Pd   -0.00806   -0.00276   -0.00659
 34 Au    0.00227    0.00343   -0.00231
 35 Au   -0.00663   -0.00066    0.01241
 36 Pd    0.00297   -0.00785   -0.00920
 37 Pd    0.01106    0.00992   -0.01085
 38 Pd    0.00602    0.00398   -0.00792
 39 Pd    0.00505   -0.00347   -0.00213
 40 Pd   -0.00498    0.00237    0.01242

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.720    20.720   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.345   100.345   1.2% |
Hamiltonian:                                13.653     0.074   0.0% |
 Atomic:                                     2.456     1.204   0.0% |
  XC Correction:                             1.253     1.253   0.0% |
 Calculate atomic Hamiltonians:              7.294     7.294   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 3.762     3.762   0.0% |
LCAO initialization:                        77.372     0.463   0.0% |
 LCAO eigensolver:                           7.003     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.050     0.050   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.335     0.335   0.0% |
  Potential matrix:                          6.516     6.516   0.1% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              67.909    67.909   0.8% |
 Set positions (LCAO WFS):                   1.996     0.425   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.036     1.036   0.0% |
  ST tci:                                    0.406     0.406   0.0% |
  mktci:                                     0.126     0.126   0.0% |
PWDescriptor:                                0.552     0.552   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                8324.948   433.723   5.1% |-|
 Davidson:                                7013.294  1540.186  18.0% |------|
  Apply H:                                 553.491   542.512   6.3% |--|
   HMM T:                                   10.979    10.979   0.1% |
  Subspace diag:                          1174.882     0.036   0.0% |
   calc_h_matrix:                          797.266   229.576   2.7% ||
    Apply H:                               567.690   556.231   6.5% |--|
     HMM T:                                 11.460    11.460   0.1% |
   diagonalize:                             20.247    20.247   0.2% |
   rotate_psi:                             357.332   357.332   4.2% |-|
  calc. matrices:                         2557.355  1445.366  16.8% |------|
   Apply H:                               1111.989  1089.595  12.7% |----|
    HMM T:                                  22.394    22.394   0.3% |
  diagonalize:                             476.299   476.299   5.6% |-|
  rotate_psi:                              711.081   711.081   8.3% |--|
 Density:                                  537.163     0.007   0.0% |
  Atomic density matrices:                   1.776     1.776   0.0% |
  Mix:                                     191.146   191.146   2.2% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          344.095   344.089   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              312.048     1.451   0.0% |
  Atomic:                                   56.964    29.336   0.3% |
   XC Correction:                           27.629    27.629   0.3% |
  Calculate atomic Hamiltonians:           166.655   166.655   1.9% ||
  Communicate:                               0.183     0.183   0.0% |
  Poisson:                                   1.256     1.256   0.0% |
  XC 3D grid:                               85.537    85.537   1.0% |
 Orthonormalize:                            28.721     0.003   0.0% |
  calc_s_matrix:                             5.089     5.089   0.1% |
  inverse-cholesky:                          0.381     0.381   0.0% |
  projections:                              15.425    15.425   0.2% |
  rotate_psi_s:                              7.823     7.823   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      41.922    41.922   0.5% |
-------------------------------------------------------------------
Total:                                              8579.548 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:38:24 2023
