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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 11:13:54 2023
Arch:   x86_64
Pid:    94673
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: 184.62 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 Au     Pd Pd    |  
 | Pd |    PdPd      Au   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Au |    PdAu      Au   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Au     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 Au     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Pd     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 Pd     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 Au     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 Pd     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 11:15:41  -151.401582
iter:   2 11:16:15  -144.173940  -1.30  -1.21
iter:   3 11:16:47  -158.991163  -1.43  -1.26
iter:   4 11:17:18  -136.787455  -1.53  -1.20
iter:   5 11:17:51  -125.994537  -0.60  -1.32
iter:   6 11:18:24  -121.734810  -1.64  -1.71
iter:   7 11:18:56  -119.723181  -2.29  -1.83
iter:   8 11:19:28  -119.441498  -1.99  -1.85
iter:   9 11:20:01  -118.472195  -2.51  -1.91
iter:  10 11:20:33  -117.971039  -2.47  -1.98
iter:  11 11:21:05  -117.611268  -2.90  -2.06
iter:  12 11:21:37  -117.500260  -2.86  -2.14
iter:  13 11:22:10  -117.554104c -3.30  -2.23
iter:  14 11:22:42  -117.518633c -3.18  -2.25
iter:  15 11:23:14  -117.384404c -2.98  -2.37
iter:  16 11:23:47  -117.194312  -3.14  -2.41
iter:  17 11:24:19  -117.167163c -4.01  -2.75
iter:  18 11:24:51  -117.162488c -4.29  -2.84
iter:  19 11:25:24  -117.155276c -4.20  -2.95
iter:  20 11:25:58  -117.157424c -4.35  -3.04
iter:  21 11:26:30  -117.154739c -4.80  -3.14
iter:  22 11:27:04  -117.153840c -5.24  -3.19
iter:  23 11:27:37  -117.152987c -5.16  -3.29
iter:  24 11:28:10  -117.152946c -5.39  -3.47
iter:  25 11:28:44  -117.153100c -5.57  -3.60
iter:  26 11:29:18  -117.152478c -6.15  -3.74
iter:  27 11:29:51  -117.152903c -6.33  -3.94
iter:  28 11:30:24  -117.152421c -6.13  -3.98
iter:  29 11:30:58  -117.152533c -6.94  -4.21c
iter:  30 11:31:31  -117.152438c -7.02  -4.37c
iter:  31 11:32:05  -117.152405c -6.92  -4.38c
iter:  32 11:32:36  -117.152511c -7.47c -4.50c

Converged after 32 iterations.

Dipole moment: (-3.960253, -0.229673, 0.215990) |e|*Ang

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

Kinetic:       -182.251094
Potential:      +10.901754
External:        +0.000000
XC:             +58.417536
Entropy (-ST):   -2.255079
Local:           -3.093168
--------------------------
Free energy:   -118.280051
Extrapolated:  -117.152511

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.23400    1.29417
  0   307     -0.22499    1.25250
  0   308     -0.21090    1.18546
  0   309     -0.18606    1.06336

  1   306     -0.22549    1.25484
  1   307     -0.20119    1.13820
  1   308     -0.17287    0.99749
  1   309     -0.14331    0.85080


Fermi level: -0.17337

No gap

Forces in eV/Ang:
  0 Pd   -0.00090   -0.13069   -0.15104
  1 Pd    0.03209    0.03705   -0.06547
  2 Au    0.16733    0.32702   -0.33333
  3 Au    0.16397   -0.16231   -0.11998
  4 Pd    0.13233   -0.39313    0.25657
  5 Pd    0.13004    0.02550    0.14248
  6 Au    0.13904   -0.22784    0.12024
  7 Pd    0.12754   -0.11919    0.21278
  8 Pd    0.01830   -0.13880   -0.11723
  9 Pd    0.24184   -0.06891    0.20709
 10 Pd    0.00149    0.13868    0.08742
 11 Pd   -0.10763   -0.02867    0.07703
 12 Pd   -0.01108   -0.22978   -0.08029
 13 Pd   -0.15171    0.10666   -0.10863
 14 Pd    0.16052    0.40417   -0.01543
 15 Pd   -0.13052   -0.03195    0.13796
 16 Pd   -0.04123    0.17537   -0.06545
 17 Pd    0.16276    0.11353   -0.00488
 18 Au   -0.09636    0.17284    0.75724
 19 Pd    0.12270    0.08668    0.06454
 20 Pd    0.06186    0.00103   -1.02839
 21 Pd    0.00003    0.00684   -0.05013
 22 Pd   -0.04105    0.04010   -0.09985
 23 Pd   -0.10747   -0.04815   -0.22462
 24 Au   -0.16957   -0.33982   -0.31834
 25 Pd   -0.14393   -0.13668    0.32347
 26 Au   -0.16926   -0.00102    0.19023
 27 Pd   -0.07541   -0.16361    0.32562
 28 Pd   -0.12826   -0.24460    0.22494
 29 Pd   -0.01203    0.00814   -0.21728
 30 Pd   -0.25791   -0.09646   -0.03534
 31 Au    0.00318   -0.01553   -0.35306
 32 Pd    0.10463   -0.02318    0.05441
 33 Pd    0.01019    0.05427   -0.06696
 34 Pd    0.15064    0.22843   -0.20869
 35 Au   -0.18238    0.17504    0.01026
 36 Pd    0.14596    0.00322    0.14434
 37 Pd    0.03699    0.16196    0.15856
 38 Pd   -0.13674    0.24439    0.31437
 39 Pd   -0.02515   -0.00724    0.11077
 40 Pd   -0.11154    0.09663   -0.18230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988120   -0.013069    9.984896    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996867    2.009153    9.993453    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.004942    2.038150   11.972115    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010054   -0.016231   11.993450    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001442   -0.039313   14.036553    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006662    2.007998   14.025143    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002114    1.982663   16.028367    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006412   -0.011919   16.037621    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990040   -0.013880   18.010069    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.017841    1.998557   18.042500    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988359    4.024763   10.008742    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982895    6.013477   10.007703    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987102    5.993366   11.997419    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.978486    4.021562   11.994585    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004262    4.051313   14.009353    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980606    6.013149   14.024692    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984087    6.033880   16.009799    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009934    4.022249   16.015855    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.978574    4.028180   18.097516    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005927    6.025012   18.028245    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999843    4.010999   19.924400    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999108    0.000684    9.994987    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978657    2.009458    9.990015    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988359    2.000633   11.982986    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.965805   -0.033982   11.973614    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984712   -0.013668   14.043243    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.965836    2.005346   14.029919    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.991564    1.989087   16.048906    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.969936   -0.024460   16.038838    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.997903    0.000814   18.000063    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.956971    1.995802   18.018258    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999424    4.009343    9.964694    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.993225    6.014026   10.005441    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000125    6.021771   11.998752    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997826    4.033738   11.984579    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.980867    4.028399   14.011922    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997358    6.016666   14.025330    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002805    6.032540   16.032200    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969088    4.035334   16.047781    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.996590    4.010172   18.032869    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971608    6.026006   18.003562    ( 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 11:33:22  -128.067866  -1.38
iter:   2 11:33:54  -188.695172  -0.94  -1.72
iter:   3 11:34:26  -124.195880  -1.54  -1.29
iter:   4 11:34:59  -118.465441  -2.01  -1.90
iter:   5 11:35:32  -117.808508  -2.70  -2.25
iter:   6 11:36:04  -117.840163  -3.15  -2.39
iter:   7 11:36:37  -117.497992  -3.03  -2.36
iter:   8 11:37:09  -117.448135  -4.03  -2.63
iter:   9 11:37:42  -117.430933c -3.75  -2.77
iter:  10 11:38:15  -117.418009c -3.98  -2.85
iter:  11 11:38:47  -117.416589c -4.53  -3.00
iter:  12 11:39:19  -117.437998c -4.48  -3.07
iter:  13 11:39:52  -117.412472c -4.81  -2.86
iter:  14 11:40:24  -117.410705c -4.54  -3.21
iter:  15 11:40:57  -117.411009c -5.15  -3.39
iter:  16 11:41:30  -117.410490c -5.16  -3.46
iter:  17 11:42:03  -117.409964c -5.42  -3.61
iter:  18 11:42:36  -117.409973c -5.66  -3.79
iter:  19 11:43:09  -117.409318c -5.91  -3.87
iter:  20 11:43:42  -117.410441c -6.21  -3.93
iter:  21 11:44:15  -117.409441c -6.33  -3.85
iter:  22 11:44:48  -117.409423c -6.64  -4.23c
iter:  23 11:45:20  -117.409374c -6.80  -4.34c
iter:  24 11:45:53  -117.409400c -7.19  -4.36c
iter:  25 11:46:31  -117.409442c -7.26  -4.46c
iter:  26 11:47:07  -117.409608c -7.14  -4.58c
iter:  27 11:47:48  -117.409364c -7.59c -4.66c

Converged after 27 iterations.

Dipole moment: (-5.099981, 7.311935, 0.209224) |e|*Ang

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

Kinetic:       -187.671985
Potential:      +15.500350
External:        +0.000000
XC:             +58.982593
Entropy (-ST):   -2.266771
Local:           -3.086936
--------------------------
Free energy:   -118.542750
Extrapolated:  -117.409364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.23546    1.27611
  0   307     -0.22924    1.24718
  0   308     -0.21029    1.15632
  0   309     -0.19334    1.07273

  1   306     -0.22646    1.23406
  1   307     -0.19155    1.06387
  1   308     -0.18032    1.00776
  1   309     -0.15014    0.85784


Fermi level: -0.17876

No gap

Forces in eV/Ang:
  0 Pd    0.02135   -0.05946   -0.05676
  1 Pd    0.03906    0.00778   -0.11903
  2 Au   -0.07986   -0.15853    0.10646
  3 Au   -0.08763    0.00797    0.03869
  4 Pd   -0.00411    0.03556   -0.12328
  5 Pd   -0.00537   -0.03793    0.00613
  6 Au    0.00929    0.14359    0.11645
  7 Pd    0.02833   -0.05594    0.14100
  8 Pd    0.02081   -0.09852   -0.00211
  9 Pd    0.06082   -0.10117    0.05136
 10 Pd    0.00606    0.12417   -0.13908
 11 Pd   -0.03853   -0.03685   -0.03694
 12 Pd    0.02838    0.06258   -0.02815
 13 Pd    0.11696    0.06431   -0.07253
 14 Pd   -0.01658   -0.02614    0.12978
 15 Pd    0.02050    0.03092    0.04063
 16 Pd    0.03286   -0.09449    0.18011
 17 Pd   -0.07615    0.02494    0.18996
 18 Au   -0.25176    0.03858    0.15558
 19 Pd    0.04764    0.11461   -0.02001
 20 Pd    0.15703    0.01413   -0.46529
 21 Pd   -0.03139   -0.01216   -0.16760
 22 Pd   -0.01923    0.01436   -0.05325
 23 Pd    0.02960    0.05316   -0.03412
 24 Au    0.10451    0.11409    0.08861
 25 Pd   -0.02215   -0.04969    0.07277
 26 Au    0.05243   -0.01376   -0.04828
 27 Pd   -0.01508    0.02859    0.07889
 28 Pd   -0.00810   -0.00640    0.03103
 29 Pd   -0.01912   -0.02314    0.03650
 30 Pd   -0.08349   -0.02676   -0.02748
 31 Au   -0.00881    0.03201   -0.21434
 32 Pd    0.03897   -0.06722   -0.13129
 33 Pd   -0.02813   -0.10805   -0.02570
 34 Pd   -0.09529   -0.00325    0.00504
 35 Au    0.05752    0.03560   -0.06223
 36 Pd   -0.02593   -0.01215    0.03277
 37 Pd   -0.02700   -0.02035    0.05231
 38 Pd    0.04090   -0.01051    0.17005
 39 Pd    0.09348    0.02505    0.01729
 40 Pd   -0.05382    0.04948    0.01428

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.990558   -0.023146    9.974629    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002159    2.010963    9.978120    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999866    2.027946   11.976163    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.004000   -0.019315   11.994950    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004232   -0.044911   14.028674    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.009250    2.004256   14.029364    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.006614    1.993592   16.044753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.012822   -0.021306   16.059118    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992889   -0.028658   18.006935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.030815    1.985197   18.053527    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989094    4.042493    9.994869    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.975801    6.008523   10.005346    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.990099    5.994910   11.992195    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.988224    4.031604   11.983547    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006310    4.058269   14.023929    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979749    6.015924   14.032777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986856    6.027316   16.028942    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005172    4.027923   16.037627    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.947183    4.036889   18.134122    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.014444    6.040358   18.027531    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.019466    4.012653   19.845413    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995492   -0.000549    9.974436    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975428    2.012102    9.981416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989119    2.005571   11.973513    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.973667   -0.029215   11.975974    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978609   -0.022765   14.059607    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.967703    2.003736   14.029047    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987967    1.988346   16.066029    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.965839   -0.031230   16.047962    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.995403   -0.001652   17.998911    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.940988    1.990339   18.014220    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.998487    4.012649    9.931285    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.000297    6.005708    9.991652    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997135    6.010658   11.994139    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.990561    4.038998   11.980012    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.982997    4.036820   14.005003    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997969    6.015344   14.032667    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000606    6.034189   16.042139    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970430    4.040151   16.075132    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.006743    4.012881   18.037594    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.962654    6.034092   18.000712    ( 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 11:48:54  -129.511348  -1.77
iter:   2 11:49:39  -206.139479  -0.83  -1.69
iter:   3 11:50:23  -125.730369  -1.48  -1.24
iter:   4 11:51:08  -118.452714  -2.03  -1.89
iter:   5 11:51:53  -117.722955  -2.72  -2.37
iter:   6 11:52:36  -117.667455  -3.57  -2.55
iter:   7 11:53:19  -117.539088c -3.25  -2.62
iter:   8 11:53:58  -117.518014c -4.29  -2.77
iter:   9 11:54:38  -117.502833c -4.09  -2.85
iter:  10 11:55:22  -117.493491c -4.22  -3.00
iter:  11 11:56:06  -117.487867c -4.58  -3.14
iter:  12 11:56:48  -117.487378c -5.11  -3.30
iter:  13 11:57:34  -117.489621c -4.81  -3.39
iter:  14 11:58:18  -117.484838c -5.40  -3.17
iter:  15 11:59:01  -117.484636c -5.70  -3.60
iter:  16 11:59:46  -117.484395c -5.75  -3.57
iter:  17 12:00:30  -117.484643c -5.66  -3.72
iter:  18 12:01:15  -117.484471c -6.01  -3.85
iter:  19 12:01:58  -117.484935c -6.13  -3.94
iter:  20 12:02:43  -117.483749c -5.92  -3.88
iter:  21 12:03:27  -117.484041c -6.12  -3.68
iter:  22 12:04:10  -117.483818c -6.70  -4.24c
iter:  23 12:04:55  -117.483803c -7.01  -4.32c
iter:  24 12:05:39  -117.483877c -7.07  -4.44c
iter:  25 12:06:23  -117.483894c -7.60c -4.65c

Converged after 25 iterations.

Dipole moment: (-5.367355, 9.937460, 0.196038) |e|*Ang

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

Kinetic:       -190.521286
Potential:      +17.779996
External:        +0.000000
XC:             +59.493581
Entropy (-ST):   -2.262905
Local:           -3.104733
--------------------------
Free energy:   -118.615347
Extrapolated:  -117.483894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24250    1.27502
  0   307     -0.23887    1.25815
  0   308     -0.21223    1.13019
  0   309     -0.19982    1.06878

  1   306     -0.22861    1.20968
  1   307     -0.19403    1.03992
  1   308     -0.18533    0.99642
  1   309     -0.15824    0.86188


Fermi level: -0.18604

No gap

Forces in eV/Ang:
  0 Pd    0.01109   -0.00570   -0.03899
  1 Pd   -0.01955    0.00083   -0.02654
  2 Au    0.01270    0.03879   -0.00259
  3 Au    0.04357    0.04741   -0.02085
  4 Pd   -0.01945    0.06992    0.05121
  5 Pd   -0.00604    0.01177    0.02478
  6 Au   -0.00912    0.04926    0.06536
  7 Pd   -0.08263    0.04006   -0.01164
  8 Pd   -0.01348   -0.01582    0.03742
  9 Pd   -0.03704   -0.11604   -0.02974
 10 Pd    0.00303   -0.00730   -0.04277
 11 Pd    0.01474    0.00723   -0.06625
 12 Pd   -0.01889    0.00720    0.02815
 13 Pd    0.00634   -0.06388   -0.02953
 14 Pd   -0.02167   -0.08160    0.03870
 15 Pd    0.01509   -0.00472    0.03716
 16 Pd    0.01623   -0.05714    0.08870
 17 Pd   -0.03517   -0.02510    0.13523
 18 Au   -0.22501   -0.01020    0.01844
 19 Pd    0.00205    0.07763   -0.00621
 20 Pd    0.14563    0.03426   -0.05074
 21 Pd   -0.00657   -0.03682   -0.03585
 22 Pd    0.01215    0.01117   -0.01743
 23 Pd    0.00951    0.00186   -0.01211
 24 Au   -0.05698    0.00966    0.00568
 25 Pd    0.02410    0.02009   -0.04424
 26 Au    0.00844    0.02414    0.05940
 27 Pd    0.00844    0.08624   -0.09771
 28 Pd    0.07745    0.07967   -0.06621
 29 Pd    0.01972   -0.02444    0.13935
 30 Pd   -0.00584   -0.05016    0.02984
 31 Au    0.00486    0.02638   -0.14928
 32 Pd   -0.01379    0.00289   -0.06551
 33 Pd    0.02923    0.04615   -0.07551
 34 Pd   -0.01546   -0.04633   -0.00323
 35 Au    0.03411   -0.06767    0.09209
 36 Pd   -0.01179   -0.00387    0.01487
 37 Pd   -0.00966   -0.10199   -0.01742
 38 Pd    0.00094   -0.07286   -0.01500
 39 Pd    0.16696    0.03383   -0.06458
 40 Pd   -0.05144    0.06427    0.11299

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992763   -0.028361    9.965094    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001843    2.011980    9.969018    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000956    2.031699   11.974674    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.008522   -0.015811   11.991979    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003833   -0.041297   14.034219    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.010413    2.004600   14.034983    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008132    2.001690   16.059421    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005874   -0.020564   16.066807    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992363   -0.036816   18.009542    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.032641    1.965745   18.055304    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989735    4.048833    9.985460    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974314    6.007468    9.996972    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988731    5.994555   11.993221    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991216    4.028062   11.975236    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.005597    4.053776   14.033638    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980299    6.016061   14.041227    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989497    6.019361   16.046003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000448    4.027687   16.061795    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.907842    4.039999   18.154976    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.018606    6.055914   18.027017    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.044682    4.017451   19.803751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993426   -0.005454    9.962491    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.975483    2.014705    9.975510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.989723    2.007145   11.966992    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.968080   -0.028998   11.975032    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978338   -0.024514   14.062357    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.968081    2.006138   14.037522    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.987171    1.997432   16.062481    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972949   -0.025675   16.044730    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996866   -0.005453   18.013972    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.932717    1.981522   18.016213    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.998784    4.016924    9.898574    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.001868    6.002992    9.979220    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999769    6.012891   11.982728    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.987297    4.036894   11.976412    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.986524    4.032777   14.014005    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997860    6.014434   14.038164    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998938    6.023469   16.044678    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969954    4.034753   16.085230    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.030617    4.017928   18.032149    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952350    6.045557   18.012210    ( 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 12:07:30  -121.383473  -2.12
iter:   2 12:08:14  -157.961610  -1.34  -1.94
iter:   3 12:08:56  -121.382001  -1.96  -1.44
iter:   4 12:09:41  -117.769519  -2.40  -2.06
iter:   5 12:10:25  -117.577964  -3.22  -2.57
iter:   6 12:11:09  -117.561711c -3.74  -2.78
iter:   7 12:11:52  -117.533929c -4.28  -2.85
iter:   8 12:12:36  -117.532193c -4.49  -3.07
iter:   9 12:13:21  -117.527015c -4.51  -3.12
iter:  10 12:14:03  -117.523847c -4.97  -3.29
iter:  11 12:14:47  -117.522909c -5.42  -3.44
iter:  12 12:15:32  -117.521227c -5.17  -3.54
iter:  13 12:16:15  -117.522533c -5.76  -3.53
iter:  14 12:16:59  -117.521226c -5.98  -3.77
iter:  15 12:17:43  -117.521035c -5.98  -3.75
iter:  16 12:18:27  -117.521075c -6.09  -3.96
iter:  17 12:19:10  -117.521092c -6.49  -4.26c
iter:  18 12:19:55  -117.521175c -6.89  -4.37c
iter:  19 12:20:39  -117.521041c -7.20  -4.48c
iter:  20 12:21:22  -117.521372c -7.15  -4.47c
iter:  21 12:22:06  -117.521166c -7.27  -4.44c
iter:  22 12:22:51  -117.521192c -7.61c -4.68c

Converged after 22 iterations.

Dipole moment: (-5.319871, 10.391308, 0.185450) |e|*Ang

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

Kinetic:       -193.878092
Potential:      +20.509314
External:        +0.000000
XC:             +60.086716
Entropy (-ST):   -2.255274
Local:           -3.111493
--------------------------
Free energy:   -118.648830
Extrapolated:  -117.521192

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25098    1.27508
  0   307     -0.24856    1.26389
  0   308     -0.22147    1.13401
  0   309     -0.20342    1.04451

  1   306     -0.23231    1.18680
  1   307     -0.20239    1.03941
  1   308     -0.19072    0.98109
  1   309     -0.16643    0.86054


Fermi level: -0.19451

No gap

Forces in eV/Ang:
  0 Pd   -0.00537    0.01779    0.01949
  1 Pd   -0.01608   -0.00080   -0.00662
  2 Au   -0.00420    0.00585   -0.01315
  3 Au   -0.00007    0.01641   -0.00914
  4 Pd   -0.00678    0.04191    0.02579
  5 Pd   -0.02191    0.02188    0.00944
  6 Au   -0.00894    0.01430    0.03854
  7 Pd   -0.00430    0.04126   -0.07036
  8 Pd   -0.04602    0.02105    0.06191
  9 Pd   -0.03302   -0.02998   -0.02615
 10 Pd   -0.00229   -0.03168   -0.00896
 11 Pd    0.01566    0.01404   -0.03327
 12 Pd   -0.00393    0.00792    0.03735
 13 Pd    0.03167   -0.02190    0.01055
 14 Pd    0.00295   -0.03886   -0.00487
 15 Pd    0.00746   -0.03295   -0.01081
 16 Pd   -0.02915   -0.03173    0.01558
 17 Pd   -0.03046   -0.03318    0.09512
 18 Au   -0.03596   -0.01900    0.04847
 19 Pd   -0.01826    0.00344    0.00790
 20 Pd    0.04984    0.02021    0.04426
 21 Pd    0.00587   -0.01191   -0.01427
 22 Pd    0.01435   -0.00177    0.00338
 23 Pd    0.01283    0.02908   -0.01564
 24 Au   -0.00058    0.01928   -0.01514
 25 Pd    0.01670    0.01905   -0.03213
 26 Au    0.02901   -0.00008   -0.01764
 27 Pd   -0.01181   -0.02340   -0.03266
 28 Pd    0.00684    0.01787   -0.02186
 29 Pd    0.03032    0.00052    0.04083
 30 Pd    0.00089   -0.07524    0.05059
 31 Au    0.00400    0.00644   -0.05332
 32 Pd   -0.01027    0.02039   -0.02114
 33 Pd    0.00171   -0.02840   -0.02185
 34 Pd   -0.02207   -0.02480   -0.00926
 35 Au   -0.03276   -0.00866    0.00008
 36 Pd    0.00469   -0.00938   -0.00080
 37 Pd    0.02102    0.02122   -0.02193
 38 Pd    0.02692   -0.01379   -0.07128
 39 Pd    0.10446    0.00184   -0.04972
 40 Pd   -0.03979    0.07806    0.07222

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992805   -0.028454    9.964167    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.000211    2.012362    9.964316    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000421    2.032888   11.972388    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.009234   -0.013394   11.990001    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003350   -0.036097   14.038618    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008238    2.007279   14.038246    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007993    2.006220   16.069912    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004560   -0.016026   16.061736    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986385   -0.037654   18.017935    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.030392    1.955689   18.053705    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989654    4.048124    9.980792    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.975151    6.008548    9.990446    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988173    5.995289   11.997797    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996900    4.025516   11.973390    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006321    4.048939   14.036718    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981110    6.011897   14.042819    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986409    6.012881   16.053924    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995055    4.023959   16.082431    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.890446    4.039373   18.171445    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.018216    6.061732   18.027999    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.059379    4.021456   19.790050    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993360   -0.008312    9.955590    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.977018    2.015416    9.973527    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991475    2.011839   11.962001    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.967209   -0.026468   11.972459    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979636   -0.023540   14.060935    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.971958    2.006520   14.037375    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.984897    1.996041   16.059603    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974877   -0.023108   16.042376    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001001   -0.006508   18.022463    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.928811    1.968631   18.022994    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999300    4.019098    9.879731    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.001767    6.004202    9.972162    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000323    6.008552   11.976542    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983091    4.034017   11.973492    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.982844    4.031846   14.015421    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.998785    6.012833   14.040346    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001212    6.024275   16.043626    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.973354    4.032569   16.081377    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.051210    4.019618   18.024885    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.943487    6.059714   18.023974    ( 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 12:23:57  -117.999907  -2.64
iter:   2 12:24:41  -123.374847  -2.33  -2.39
iter:   3 12:25:25  -117.830697  -2.70  -1.88
iter:   4 12:26:09  -117.545086  -3.40  -2.52
iter:   5 12:26:53  -117.547509c -4.11  -3.13
iter:   6 12:27:38  -117.538226c -4.73  -3.14
iter:   7 12:28:21  -117.537562c -5.08  -3.35
iter:   8 12:29:06  -117.536381c -5.02  -3.50
iter:   9 12:29:49  -117.536048c -5.52  -3.67
iter:  10 12:30:35  -117.535836c -5.64  -3.77
iter:  11 12:31:19  -117.535593c -5.96  -3.94
iter:  12 12:32:04  -117.539509c -5.86  -4.00
iter:  13 12:32:49  -117.535462c -6.12  -3.58
iter:  14 12:33:33  -117.535602c -6.80  -4.05c
iter:  15 12:34:18  -117.535678c -6.62  -4.23c
iter:  16 12:35:03  -117.535805c -6.90  -4.41c
iter:  17 12:35:47  -117.535777c -7.35  -4.52c
iter:  18 12:36:32  -117.535676c -7.31  -4.63c
iter:  19 12:37:16  -117.535829c -7.74c -4.82c

Converged after 19 iterations.

Dipole moment: (-5.148166, 9.776878, 0.179792) |e|*Ang

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

Kinetic:       -196.375865
Potential:      +22.583769
External:        +0.000000
XC:             +60.497252
Entropy (-ST):   -2.249866
Local:           -3.116052
--------------------------
Free energy:   -118.660762
Extrapolated:  -117.535829

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25628    1.27720
  0   307     -0.25315    1.26267
  0   308     -0.22869    1.14562
  0   309     -0.20569    1.03168

  1   306     -0.23516    1.17712
  1   307     -0.20756    1.04101
  1   308     -0.19431    0.97478
  1   309     -0.17131    0.86070


Fermi level: -0.19935

No gap

Forces in eV/Ang:
  0 Pd   -0.00357    0.01124    0.02335
  1 Pd   -0.00482   -0.00039    0.00196
  2 Au    0.01261    0.01001   -0.00763
  3 Au    0.00973   -0.00295    0.00521
  4 Pd    0.00465    0.00113    0.00950
  5 Pd   -0.01815    0.01771   -0.00774
  6 Au   -0.03306   -0.01522    0.02106
  7 Pd   -0.00468   -0.01266   -0.02279
  8 Pd   -0.02512    0.01621    0.03441
  9 Pd   -0.00597    0.00949    0.01583
 10 Pd    0.00172   -0.01290    0.01685
 11 Pd   -0.00112    0.00792   -0.00237
 12 Pd    0.00271   -0.00980    0.00816
 13 Pd   -0.00550   -0.00281   -0.01129
 14 Pd    0.01585   -0.01005   -0.01985
 15 Pd   -0.01219   -0.01225    0.00245
 16 Pd   -0.01654    0.01214    0.00602
 17 Pd    0.00731    0.00047    0.03730
 18 Au    0.00127   -0.00591    0.04922
 19 Pd   -0.01186    0.00489   -0.00969
 20 Pd    0.02948   -0.00266    0.03512
 21 Pd    0.00493    0.00211    0.00915
 22 Pd    0.00574   -0.00351   -0.00789
 23 Pd   -0.00193    0.00405   -0.01453
 24 Au   -0.00750   -0.01225   -0.00599
 25 Pd    0.00953    0.01090   -0.04887
 26 Au    0.00066    0.00330   -0.02208
 27 Pd    0.01645   -0.02326   -0.00506
 28 Pd   -0.00015   -0.00094   -0.00899
 29 Pd   -0.01462    0.00777    0.00234
 30 Pd    0.00669   -0.03845    0.03374
 31 Au    0.00112   -0.00441   -0.01684
 32 Pd    0.00332    0.01592    0.00776
 33 Pd    0.00260   -0.00088   -0.00600
 34 Pd   -0.00123    0.00528   -0.01336
 35 Au   -0.01950   -0.00851    0.01983
 36 Pd    0.00491   -0.00005   -0.02588
 37 Pd    0.00244    0.02846   -0.01198
 38 Pd    0.01776    0.00075   -0.02691
 39 Pd    0.03412   -0.01258   -0.01518
 40 Pd   -0.00245    0.02546    0.03039

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.992559   -0.027522    9.966335    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.999328    2.012497    9.962354    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.001746    2.034041   11.971208    ( 0.0000,  0.0000,  0.0000)
   3 Au     5.010625   -0.012987   11.990266    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003843   -0.034337   14.040725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005249    2.010212   14.038306    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003486    2.006343   16.076767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003298   -0.016965   16.058544    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981561   -0.036575   18.024835    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.029445    1.952970   18.055905    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989946    4.047155    9.980803    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.974909    6.009660    9.987897    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988471    5.994367   11.999924    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998196    4.024618   11.970512    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.008577    4.046008   14.035897    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.979728    6.009380   14.044261    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983710    6.012121   16.058541    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.994164    4.023268   16.094856    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.882897    4.038786   18.184198    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.016963    6.065298   18.026745    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.069247    4.022384   19.786911    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993753   -0.009047    9.953710    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.978086    2.015325    9.971337    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.991791    2.013845   11.958240    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.966105   -0.027034   11.971391    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981143   -0.022141   14.054307    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.973221    2.007157   14.034566    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986545    1.993185   16.058383    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975715   -0.022325   16.040521    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999918   -0.006018   18.025884    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.927916    1.959593   18.029268    ( 0.0000,  0.0000,  0.0000)
  31 Au     6.999553    4.019409    9.869918    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.002494    6.006210    9.970196    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000847    6.007050   11.973425    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981284    4.033940   11.970746    ( 0.0000,  0.0000,  0.0000)
  35 Au     6.979768    4.030357   14.018791    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.999554    6.012339   14.037743    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.001844    6.027658   16.042122    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.976786    4.031776   16.078184    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.062700    4.018693   18.020823    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.940183    6.067508   18.031735    ( 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 12:38:23  -117.852061  -3.06
iter:   2 12:39:08  -124.169628  -2.30  -2.42
iter:   3 12:39:52  -117.857681  -2.77  -1.86
iter:   4 12:40:36  -117.566789  -3.47  -2.53
iter:   5 12:41:21  -117.542428  -4.18  -3.08
iter:   6 12:42:04  -117.544741c -5.05  -3.39
iter:   7 12:42:47  -117.541476c -5.47  -3.49
iter:   8 12:43:32  -117.540654c -5.31  -3.70
iter:   9 12:44:15  -117.540409c -5.87  -3.91
iter:  10 12:45:00  -117.540648c -6.15  -3.95
iter:  11 12:45:42  -117.540656c -6.24  -4.14c
iter:  12 12:46:26  -117.539953c -6.51  -4.21c
iter:  13 12:47:11  -117.540830c -6.52  -3.90
iter:  14 12:47:55  -117.540586c -7.04  -4.28c
iter:  15 12:48:40  -117.540495c -6.95  -4.49c
iter:  16 12:49:24  -117.540467c -7.27  -4.66c
iter:  17 12:50:14  -117.540465c -7.80c -4.77c

Converged after 17 iterations.

Dipole moment: (-5.019790, 9.568968, 0.177960) |e|*Ang

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

Kinetic:       -197.789760
Potential:      +23.751945
External:        +0.000000
XC:             +60.742841
Entropy (-ST):   -2.247788
Local:           -3.121597
--------------------------
Free energy:   -118.664359
Extrapolated:  -117.540465

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25911    1.27579
  0   307     -0.25663    1.26425
  0   308     -0.23303    1.15151
  0   309     -0.20815    1.02830

  1   306     -0.23738    1.17268
  1   307     -0.21093    1.04215
  1   308     -0.19641    0.96960
  1   309     -0.17462    0.86156


Fermi level: -0.20249

No gap

Forces in eV/Ang:
  0 Pd    0.00096    0.00560    0.01061
  1 Pd    0.00019   -0.00404   -0.00438
  2 Au    0.00069   -0.00078   -0.00675
  3 Au    0.00116   -0.00971    0.00180
  4 Pd    0.00182   -0.00814   -0.00394
  5 Pd   -0.00661    0.00386    0.00844
  6 Au   -0.00323   -0.01095    0.00173
  7 Pd   -0.00660    0.00591   -0.00462
  8 Pd   -0.00185    0.01019    0.01909
  9 Pd   -0.00132    0.01399    0.01077
 10 Pd   -0.00057   -0.00088    0.00671
 11 Pd   -0.00623    0.00566    0.00274
 12 Pd    0.00722   -0.00664   -0.00842
 13 Pd    0.00325    0.01070   -0.01011
 14 Pd    0.00878    0.00670   -0.00451
 15 Pd   -0.00620   -0.00573   -0.00074
 16 Pd   -0.01184    0.00971   -0.00481
 17 Pd    0.00068   -0.00250   -0.00104
 18 Au    0.01557    0.00079    0.03270
 19 Pd   -0.00897   -0.01158    0.00665
 20 Pd    0.01762    0.00118    0.01692
 21 Pd    0.00070    0.00635    0.00434
 22 Pd    0.00478   -0.00429   -0.00955
 23 Pd   -0.00506    0.00689   -0.01057
 24 Au    0.00663   -0.00411   -0.00706
 25 Pd   -0.00470    0.00506   -0.01686
 26 Au   -0.00385    0.00544   -0.01919
 27 Pd    0.00787   -0.01944    0.00076
 28 Pd   -0.01082   -0.01257   -0.00934
 29 Pd   -0.02401    0.00590   -0.00762
 30 Pd    0.00435   -0.00757    0.02299
 31 Au    0.00076   -0.00278    0.00159
 32 Pd    0.00852    0.00568    0.00558
 33 Pd   -0.00823   -0.01245    0.00244
 34 Pd   -0.00127    0.00616   -0.00901
 35 Au   -0.00704    0.00290    0.00557
 36 Pd    0.00306   -0.00769   -0.01549
 37 Pd    0.01102    0.01483   -0.00791
 38 Pd    0.01130    0.01289    0.00286
 39 Pd   -0.00214   -0.00863    0.00497
 40 Pd    0.00646   -0.00588    0.00179

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.017    17.017   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.739    82.739   1.4% ||
Hamiltonian:                                14.271     0.068   0.0% |
 Atomic:                                     4.770     4.059   0.1% |
  XC Correction:                             0.711     0.711   0.0% |
 Calculate atomic Hamiltonians:              6.063     6.063   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.324     3.324   0.1% |
LCAO initialization:                        55.414     0.322   0.0% |
 LCAO eigensolver:                           5.241     0.001   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.246     0.246   0.0% |
  Potential matrix:                          4.914     4.914   0.1% |
  Sum over cells:                            0.027     0.027   0.0% |
 LCAO to grid:                              48.723    48.723   0.8% |
 Set positions (LCAO WFS):                   1.128     0.210   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.637     0.637   0.0% |
  ST tci:                                    0.216     0.216   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.619     0.619   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                5591.473   184.588   3.2% ||
 Davidson:                                4722.998   935.241  16.1% |-----|
  Apply H:                                 449.005   438.140   7.6% |--|
   HMM T:                                   10.865    10.865   0.2% |
  Subspace diag:                           816.915     0.035   0.0% |
   calc_h_matrix:                          598.007   149.239   2.6% ||
    Apply H:                               448.768   437.647   7.6% |--|
     HMM T:                                 11.120    11.120   0.2% |
   diagonalize:                             14.759    14.759   0.3% |
   rotate_psi:                             204.115   204.115   3.5% ||
  calc. matrices:                         1771.597   874.942  15.1% |-----|
   Apply H:                                896.654   874.619  15.1% |-----|
    HMM T:                                  22.035    22.035   0.4% |
  diagonalize:                             364.739   364.739   6.3% |--|
  rotate_psi:                              385.501   385.501   6.7% |--|
 Density:                                  422.271     0.006   0.0% |
  Atomic density matrices:                   1.207     1.207   0.0% |
  Mix:                                     173.450   173.450   3.0% ||
  Multipole moments:                         0.090     0.090   0.0% |
  Pseudo density:                          247.517   247.511   4.3% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              244.604     1.459   0.0% |
  Atomic:                                   35.583    19.081   0.3% |
   XC Correction:                           16.502    16.502   0.3% |
  Calculate atomic Hamiltonians:           132.267   132.267   2.3% ||
  Communicate:                               0.031     0.031   0.0% |
  Poisson:                                   0.936     0.936   0.0% |
  XC 3D grid:                               74.329    74.329   1.3% ||
 Orthonormalize:                            17.012     0.003   0.0% |
  calc_s_matrix:                             3.163     3.163   0.1% |
  inverse-cholesky:                          0.263     0.263   0.0% |
  projections:                               9.209     9.209   0.2% |
  rotate_psi_s:                              4.374     4.374   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      32.505    32.505   0.6% |
-------------------------------------------------------------------
Total:                                              5794.074 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:50:29 2023
