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

User:   lacmarco@node421.cluster
Date:   Mon Mar 27 11:15:26 2023
Arch:   x86_64
Pid:    34146
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

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

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.99 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        |  
 |    |Au        Au       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdAu      AuPd      |  
 |    |Au Pd     Au Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    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     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:18:00  -152.917144
iter:   2 11:18:58  -146.833175  -1.27  -1.20
iter:   3 11:19:56  -152.048822  -1.58  -1.24
iter:   4 11:20:54  -144.224545  -1.38  -1.23
iter:   5 11:21:55  -134.641871  -0.75  -1.28
iter:   6 11:22:53  -128.525282  -1.12  -1.53
iter:   7 11:23:51  -121.512996  -1.82  -1.76
iter:   8 11:24:48  -119.562382  -2.21  -1.82
iter:   9 11:25:44  -119.286154  -1.97  -1.90
iter:  10 11:26:41  -118.910334  -2.42  -2.01
iter:  11 11:27:37  -118.200182  -3.22  -2.10
iter:  12 11:28:32  -118.066387  -3.52  -2.16
iter:  13 11:29:29  -118.021306c -3.03  -2.20
iter:  14 11:30:26  -118.042489c -2.92  -2.28
iter:  15 11:31:23  -117.850482c -3.56  -2.33
iter:  16 11:32:21  -117.702606  -3.07  -2.44
iter:  17 11:33:19  -117.692260c -3.49  -2.72
iter:  18 11:34:17  -117.686026c -4.15  -2.90
iter:  19 11:35:15  -117.673913c -4.20  -2.93
iter:  20 11:36:13  -117.675720c -4.63  -3.09
iter:  21 11:37:10  -117.674007c -4.95  -3.08
iter:  22 11:38:06  -117.673161c -5.21  -3.12
iter:  23 11:39:03  -117.673121c -5.23  -3.19
iter:  24 11:40:01  -117.673256c -5.42  -3.26
iter:  25 11:40:58  -117.673558c -4.92  -3.34
iter:  26 11:41:54  -117.673080c -5.56  -3.40
iter:  27 11:42:50  -117.674787c -5.54  -3.55
iter:  28 11:43:46  -117.672412c -5.81  -3.50
iter:  29 11:44:45  -117.672210c -6.06  -3.88
iter:  30 11:45:43  -117.672169c -5.94  -3.96
iter:  31 11:46:42  -117.672020c -6.42  -4.03c
iter:  32 11:47:40  -117.672102c -6.57  -4.15c
iter:  33 11:48:39  -117.672069c -6.86  -4.25c
iter:  34 11:49:28  -117.672177c -7.17  -4.25c
iter:  35 11:50:18  -117.672113c -7.36  -4.45c
iter:  36 11:51:16  -117.672104c -7.51c -4.69c

Converged after 36 iterations.

Dipole moment: (-5.792548, 0.168196, 0.188619) |e|*Ang

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

Kinetic:       -192.450404
Potential:      +18.291935
External:        +0.000000
XC:             +60.676802
Entropy (-ST):   -2.277432
Local:           -3.051720
--------------------------
Free energy:   -118.810820
Extrapolated:  -117.672104

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29873    1.43266
  0   307     -0.25825    1.25504
  0   308     -0.22706    1.10446
  0   309     -0.20456    0.99234

  1   306     -0.23633    1.15004
  1   307     -0.21176    1.02831
  1   308     -0.18696    0.90461
  1   309     -0.14426    0.70031


Fermi level: -0.20609

No gap

Forces in eV/Ang:
  0 Pd    0.08805   -0.08509    0.18220
  1 Pd   -0.00635   -0.00701    0.24429
  2 Pd    0.16543   -0.11902   -0.06862
  3 Pd    0.00193    0.09891   -0.20076
  4 Pd    0.00677    0.28595   -0.03245
  5 Pd    0.12198   -0.24472   -0.13537
  6 Pd   -0.14148   -0.12462    0.02879
  7 Pd    0.16534    0.24251    0.03848
  8 Au   -0.01673    0.26500    0.34352
  9 Pd    0.07473   -0.00796    0.21992
 10 Pd    0.09178    0.09034    0.16479
 11 Pd   -0.00246    0.00585    0.19472
 12 Pd    0.00973    0.11128   -0.47321
 13 Pd    0.11849   -0.10995   -0.41570
 14 Au   -0.15951   -0.35897   -0.19341
 15 Au    0.17893    0.33522   -0.23798
 16 Pd   -0.13870    0.12554    0.05385
 17 Au    0.17865   -0.37910    0.16482
 18 Pd   -0.14017   -0.21891    0.28236
 19 Au    0.11536    0.13939    0.81404
 20 Pd   -0.00553   -0.04634   -1.03200
 21 Pd   -0.09158   -0.09124    0.20215
 22 Au    0.00611    0.00218   -0.30386
 23 Pd   -0.16451    0.01107    0.07838
 24 Pd    0.00281   -0.04190   -0.06504
 25 Pd    0.00037    0.25263   -0.03059
 26 Pd   -0.12361   -0.13117   -0.00289
 27 Pd    0.14717   -0.15106    0.02165
 28 Pd   -0.15196    0.26195   -0.08766
 29 Pd   -0.00383    0.22608   -0.17364
 30 Pd   -0.08175    0.10989   -0.19137
 31 Pd   -0.08219    0.08361    0.19077
 32 Pd    0.00262    0.00066    0.19042
 33 Pd   -0.01428   -0.00109   -0.32621
 34 Pd   -0.11213    0.04904   -0.20908
 35 Pd    0.11161   -0.27986   -0.14716
 36 Au   -0.17588    0.17086   -0.02880
 37 Pd    0.13937    0.13788    0.03286
 38 Pd   -0.12596   -0.27843    0.29785
 39 Pd    0.14606   -0.19155    0.23611
 40 Au   -0.12313   -0.13719    0.36495

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.997014   -0.008509   10.018220    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993023    2.004747   10.024429    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.004753    1.993546   11.998586    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993850    0.009891   11.985371    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988886    0.028595   14.007651    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005855    1.980976   13.997358    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974061    1.992986   16.019222    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.010191    0.024251   16.020191    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.986537    0.026500   18.056142    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001130    2.004652   18.043783    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.997388    4.019930   10.016479    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993412    6.016928   10.019472    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989182    6.027471   11.958127    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005506    3.999900   11.963878    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.972259    3.974999   13.991554    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.011550    6.049865   13.987098    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974340    6.028897   16.021728    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.011522    3.972985   16.032824    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974192    3.989004   18.050027    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.005193    6.030282   18.103195    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993104    4.006261   19.924038    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989947   -0.009124   10.020215    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983372    2.005665    9.969614    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.982654    2.006555   12.013286    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983043   -0.004190   11.998944    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999141    0.025263   14.007836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970401    1.992331   14.010607    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013822    1.990341   16.018508    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967566    0.026195   16.007577    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.998722    0.022608   18.004426    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.974586    2.016437   18.002654    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.990886    4.019257   10.019077    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983024    6.016409   10.019042    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997677    6.016234   11.972826    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971548    4.015799   11.984540    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010266    3.982909   13.996179    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965174    6.033429   14.008015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.013041    6.030131   16.019629    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970165    3.983053   16.046128    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013711    3.991741   18.045402    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.970449    6.002624   18.058285    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:52:41  -128.271572  -1.31
iter:   2 11:53:38  -184.552205  -1.01  -1.74
iter:   3 11:54:34  -126.339180  -1.66  -1.33
iter:   4 11:55:32  -119.155708  -2.00  -1.85
iter:   5 11:56:29  -118.346428  -2.62  -2.19
iter:   6 11:57:26  -118.467649  -2.89  -2.39
iter:   7 11:58:24  -118.152962  -3.25  -2.32
iter:   8 11:59:22  -118.007463  -3.74  -2.48
iter:   9 12:00:19  -117.997611c -3.88  -2.78
iter:  10 12:01:17  -117.981361c -3.92  -2.81
iter:  11 12:02:15  -117.979531c -4.47  -2.99
iter:  12 12:03:13  -117.977073c -4.59  -3.07
iter:  13 12:04:10  -117.983027c -4.85  -3.17
iter:  14 12:05:08  -117.976605c -4.73  -3.13
iter:  15 12:06:06  -117.975833c -5.23  -3.40
iter:  16 12:07:03  -117.974841c -5.17  -3.55
iter:  17 12:08:00  -117.974446c -5.44  -3.75
iter:  18 12:08:58  -117.974392c -5.67  -3.84
iter:  19 12:09:56  -117.974403c -6.15  -3.92
iter:  20 12:10:54  -117.974338c -6.45  -3.77
iter:  21 12:11:52  -117.974268c -6.45  -3.99
iter:  22 12:12:50  -117.974255c -6.45  -4.16c
iter:  23 12:13:48  -117.974274c -6.77  -4.23c
iter:  24 12:14:46  -117.974272c -7.14  -4.34c
iter:  25 12:15:45  -117.974431c -6.92  -4.38c
iter:  26 12:16:44  -117.974283c -7.20  -4.29c
iter:  27 12:17:43  -117.974322c -7.17  -4.40c
iter:  28 12:18:43  -117.974311c -7.64c -4.72c

Converged after 28 iterations.

Dipole moment: (-6.535034, -6.312797, 0.173666) |e|*Ang

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

Kinetic:       -195.988220
Potential:      +21.058843
External:        +0.000000
XC:             +61.160309
Entropy (-ST):   -2.285613
Local:           -3.062435
--------------------------
Free energy:   -119.117117
Extrapolated:  -117.974311

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30174    1.41371
  0   307     -0.26225    1.23801
  0   308     -0.23775    1.11958
  0   309     -0.21023    0.98253

  1   306     -0.24597    1.15985
  1   307     -0.21920    1.02736
  1   308     -0.19715    0.91732
  1   309     -0.15661    0.72196


Fermi level: -0.21372

No gap

Forces in eV/Ang:
  0 Pd    0.02141    0.01159    0.00091
  1 Pd    0.01186   -0.03462    0.02124
  2 Pd   -0.05550   -0.03759   -0.10328
  3 Pd    0.01646    0.01094   -0.06378
  4 Pd   -0.00352    0.02229   -0.02978
  5 Pd    0.00769   -0.00907   -0.03642
  6 Pd    0.01051   -0.03779    0.02503
  7 Pd   -0.03052   -0.00941    0.16031
  8 Au   -0.04087    0.06393    0.16714
  9 Pd    0.04187   -0.14743    0.08950
 10 Pd    0.01552   -0.00458    0.04022
 11 Pd    0.01481    0.02843   -0.00905
 12 Pd    0.00439   -0.02006    0.04827
 13 Pd   -0.01532    0.03073    0.02338
 14 Au    0.06095    0.08859   -0.04422
 15 Au   -0.05780   -0.11919   -0.00762
 16 Pd    0.07277   -0.01283    0.07584
 17 Au   -0.01498    0.11999    0.01110
 18 Pd   -0.13070   -0.07487    0.02872
 19 Au    0.02518    0.25880    0.13405
 20 Pd   -0.00392   -0.14418   -0.40375
 21 Pd   -0.02180    0.00781    0.06136
 22 Au   -0.01162   -0.01591   -0.14008
 23 Pd    0.06842   -0.02653   -0.08051
 24 Pd   -0.01415    0.07740   -0.06232
 25 Pd    0.01231    0.05904   -0.10450
 26 Pd   -0.03653   -0.02147   -0.13378
 27 Pd    0.00565   -0.00431   -0.00264
 28 Pd    0.04107   -0.03043    0.07178
 29 Pd    0.02731    0.12066   -0.03330
 30 Pd   -0.04756    0.00794    0.03004
 31 Pd   -0.00601   -0.00859   -0.00012
 32 Pd   -0.01570    0.01664    0.00996
 33 Pd    0.00114    0.01473   -0.03154
 34 Pd   -0.00902   -0.04269   -0.07194
 35 Pd   -0.01551   -0.01809   -0.03686
 36 Au    0.04003   -0.04705   -0.03057
 37 Pd   -0.07315   -0.03996    0.08766
 38 Pd   -0.01365    0.03294    0.05622
 39 Pd    0.14388   -0.08124    0.07841
 40 Au   -0.01693    0.01411    0.18307

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.000840   -0.008403   10.021023    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994326    2.000565   10.030547    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.000662    1.987356   11.985403    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.995818    0.012643   11.974886    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988572    0.035454   14.003662    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008567    1.976285   13.991065    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973205    1.986690   16.022596    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009043    0.026731   16.039647    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.981474    0.037954   18.080918    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.007168    1.987165   18.057582    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000575    4.020727   10.023656    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995119    6.020364   10.021287    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.989844    6.026755   11.956810    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005455    4.001893   11.960480    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.977079    3.980122   13.983482    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007389    6.040784   13.982678    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.980860    6.029244   16.031460    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.012401    3.981510   16.036571    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956721    3.976944   18.057589    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.009866    6.062834   18.131035    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992561    3.988589   19.861199    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986023   -0.009555   10.030436    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982094    2.003823    9.948613    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.988280    2.003594   12.004961    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.981417    0.004308   11.990639    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000597    0.035958   13.995072    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.964267    1.987861   13.994804    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016665    1.987598   16.018517    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970155    0.026487   16.014736    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001882    0.040168   17.997933    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.967773    2.018999   18.003361    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988961    4.019482   10.021886    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981213    6.018379   10.023033    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.997601    6.017953   11.964283    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968826    4.011495   11.972970    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010090    3.976636   13.989658    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.967288    6.030415   14.003987    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006486    6.027464   16.030442    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966693    3.982813   16.057159    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.032823    3.979335   18.058134    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.966632    6.002256   18.085254    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:20:08  -120.043468  -2.06
iter:   2 12:21:06  -134.870514  -1.72  -2.07
iter:   3 12:22:04  -119.266191  -2.22  -1.66
iter:   4 12:23:02  -118.162442  -2.76  -2.25
iter:   5 12:24:00  -118.098997  -3.43  -2.66
iter:   6 12:24:59  -118.070814c -3.85  -2.70
iter:   7 12:25:57  -118.042860c -4.42  -2.90
iter:   8 12:26:55  -118.037749c -4.47  -3.12
iter:   9 12:27:54  -118.037119c -4.70  -3.27
iter:  10 12:28:52  -118.036411c -5.23  -3.39
iter:  11 12:29:51  -118.036063c -5.31  -3.51
iter:  12 12:30:49  -118.038402c -5.35  -3.62
iter:  13 12:31:50  -118.036611c -5.53  -3.49
iter:  14 12:32:49  -118.036166c -6.00  -3.62
iter:  15 12:33:47  -118.035913c -5.84  -3.83
iter:  16 12:34:46  -118.035827c -6.15  -3.99
iter:  17 12:35:43  -118.035752c -6.44  -4.05c
iter:  18 12:36:39  -118.035608c -6.37  -4.08c
iter:  19 12:37:36  -118.035694c -6.84  -4.14c
iter:  20 12:38:34  -118.035573c -6.91  -4.16c
iter:  21 12:39:32  -118.035554c -6.89  -4.36c
iter:  22 12:40:30  -118.035575c -7.14  -4.51c
iter:  23 12:41:27  -118.035591c -7.52c -4.62c

Converged after 23 iterations.

Dipole moment: (-6.580721, -9.048554, 0.159363) |e|*Ang

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

Kinetic:       -197.655292
Potential:      +22.352038
External:        +0.000000
XC:             +61.466558
Entropy (-ST):   -2.282328
Local:           -3.057730
--------------------------
Free energy:   -119.176755
Extrapolated:  -118.035591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30647    1.40507
  0   307     -0.26969    1.24099
  0   308     -0.24405    1.11705
  0   309     -0.21792    0.98694

  1   306     -0.25411    1.16636
  1   307     -0.22570    1.02586
  1   308     -0.20196    0.90741
  1   309     -0.16563    0.73220


Fermi level: -0.22053

No gap

Forces in eV/Ang:
  0 Pd   -0.00582   -0.00516   -0.03575
  1 Pd    0.01427    0.00068   -0.02476
  2 Pd   -0.04438    0.02297   -0.03029
  3 Pd   -0.01166   -0.03646    0.04992
  4 Pd    0.01281   -0.02852   -0.00165
  5 Pd   -0.02969    0.02125    0.01233
  6 Pd    0.02348    0.02391   -0.02320
  7 Pd   -0.03916   -0.03234    0.00745
  8 Au   -0.09040    0.01693    0.11421
  9 Pd    0.01580   -0.10238   -0.06899
 10 Pd    0.00351   -0.00975    0.00220
 11 Pd   -0.00142    0.00910   -0.03485
 12 Pd   -0.01675    0.01715    0.04666
 13 Pd    0.00106   -0.00879    0.02889
 14 Au   -0.01970   -0.03202    0.02075
 15 Au    0.02134    0.03715    0.02871
 16 Pd    0.00649    0.01277    0.10726
 17 Au   -0.01636    0.02828    0.13083
 18 Pd   -0.07128   -0.01728   -0.06465
 19 Au    0.01368    0.14714    0.01291
 20 Pd   -0.00776   -0.10311   -0.11235
 21 Pd    0.00702    0.01758   -0.02032
 22 Au   -0.00685   -0.00399   -0.11820
 23 Pd    0.03297    0.02449   -0.08303
 24 Pd    0.01621    0.00274   -0.03965
 25 Pd   -0.02479   -0.08320    0.00117
 26 Pd    0.05169    0.04702   -0.02375
 27 Pd   -0.03441    0.04427   -0.05612
 28 Pd    0.04333   -0.09036    0.02199
 29 Pd    0.08044    0.05078    0.02473
 30 Pd   -0.00831   -0.03799    0.05496
 31 Pd   -0.00636   -0.02070   -0.03025
 32 Pd    0.00316    0.01809   -0.01122
 33 Pd    0.00766   -0.00030    0.06076
 34 Pd    0.01327   -0.03242   -0.02283
 35 Pd    0.00010    0.01585   -0.00150
 36 Au   -0.00852   -0.00613    0.02703
 37 Pd   -0.00594   -0.00597    0.03561
 38 Pd    0.02496    0.06233   -0.04927
 39 Pd    0.05778   -0.01288   -0.02326
 40 Au    0.00560    0.05529    0.08493

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.002004   -0.009616   10.018329    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996711    1.999089   10.030961    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994171    1.987477   11.976020    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.994953    0.009298   11.976601    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.990251    0.035893   14.001774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006280    1.975908   13.989588    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975193    1.986864   16.020838    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004335    0.024773   16.047997    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.967164    0.046144   18.107763    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012007    1.966750   18.054589    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.002805    4.020265   10.027631    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995531    6.022897   10.018436    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987858    6.029554   11.959664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006344    4.000710   11.960517    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.975115    3.975301   13.982135    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.009942    6.044713   13.983461    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983229    6.031924   16.050013    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.011634    3.986042   16.056881    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.939712    3.968781   18.053321    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.014181    6.095700   18.148174    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.991266    3.967760   19.816318    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984965   -0.007896   10.032680    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.980732    2.002621    9.922853    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.993778    2.005934   11.991083    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983060    0.007508   11.981777    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997740    0.030103   13.990388    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968304    1.991817   13.985783    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.013944    1.991680   16.010987    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.976044    0.015925   16.019786    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014005    0.054960   17.997832    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.963631    2.015445   18.009900    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986863    4.017272   10.020001    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981002    6.021574   10.024177    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.998529    6.018531   11.967380    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968928    4.005812   11.964291    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.010758    3.974718   13.986132    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.965761    6.029578   14.006030    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004184    6.026564   16.039460    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968029    3.989455   16.056356    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.048622    3.971824   18.061109    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.965215    6.008797   18.109032    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 12:42:53  -118.598217  -2.33
iter:   2 12:43:51  -119.220706  -2.56  -2.34
iter:   3 12:44:48  -119.366058  -2.77  -2.21
iter:   4 12:45:45  -118.087730  -3.40  -2.17
iter:   5 12:46:42  -118.076731  -4.20  -3.02
iter:   6 12:47:38  -118.070519c -4.34  -3.13
iter:   7 12:48:36  -118.068168c -4.62  -3.27
iter:   8 12:49:34  -118.068125c -5.11  -3.44
iter:   9 12:50:31  -118.067813c -5.33  -3.50
iter:  10 12:51:30  -118.071716c -5.42  -3.56
iter:  11 12:52:28  -118.067641c -5.28  -3.35
iter:  12 12:53:25  -118.067569c -5.85  -3.84
iter:  13 12:54:22  -118.067335c -6.04  -3.94
iter:  14 12:55:21  -118.067233c -6.37  -4.08c
iter:  15 12:56:29  -118.067214c -6.19  -4.16c
iter:  16 12:57:26  -118.067398c -6.47  -4.23c
iter:  17 12:58:24  -118.067147c -6.76  -3.89
iter:  18 12:59:20  -118.067132c -7.09  -4.47c
iter:  19 13:00:18  -118.067111c -7.12  -4.60c
iter:  20 13:01:15  -118.067130c -7.57c -4.75c

Converged after 20 iterations.

Dipole moment: (-6.314157, -9.233400, 0.148168) |e|*Ang

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

Kinetic:       -199.844435
Potential:      +24.132758
External:        +0.000000
XC:             +61.837619
Entropy (-ST):   -2.275657
Local:           -3.055243
--------------------------
Free energy:   -119.204959
Extrapolated:  -118.067130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31319    1.40002
  0   307     -0.27902    1.24757
  0   308     -0.25181    1.11623
  0   309     -0.22696    0.99254

  1   306     -0.26308    1.17142
  1   307     -0.23352    1.02530
  1   308     -0.20828    0.89947
  1   309     -0.17534    0.74048


Fermi level: -0.22845

No gap

Forces in eV/Ang:
  0 Pd    0.00235   -0.00405   -0.04339
  1 Pd   -0.00527   -0.00484   -0.03271
  2 Pd   -0.00629    0.01009   -0.01784
  3 Pd   -0.01313    0.00414    0.02120
  4 Pd   -0.01663   -0.03562    0.01125
  5 Pd   -0.00115    0.03499    0.01272
  6 Pd   -0.01017   -0.01136    0.00195
  7 Pd   -0.02540   -0.01924   -0.02804
  8 Au   -0.06042    0.02173    0.06170
  9 Pd   -0.00911   -0.08440   -0.10140
 10 Pd    0.00195    0.00397   -0.02026
 11 Pd    0.00022   -0.00225   -0.01624
 12 Pd   -0.00675   -0.01187    0.04118
 13 Pd   -0.00947    0.00782    0.03659
 14 Au    0.03338    0.04199    0.04530
 15 Au   -0.02904   -0.04481    0.07718
 16 Pd    0.00486   -0.00150    0.04925
 17 Au   -0.01960    0.04276    0.06676
 18 Pd   -0.02663    0.01013   -0.05281
 19 Au    0.01572    0.03027    0.00220
 20 Pd   -0.01520   -0.02902    0.02530
 21 Pd    0.00070   -0.00413   -0.04166
 22 Au    0.00863   -0.00014   -0.07950
 23 Pd    0.00672   -0.00648   -0.00303
 24 Pd    0.00424   -0.00405    0.00013
 25 Pd    0.02513   -0.00384    0.03135
 26 Pd   -0.00059   -0.02398    0.03443
 27 Pd    0.02057    0.00526   -0.06883
 28 Pd    0.01476   -0.00694   -0.01874
 29 Pd    0.06879    0.01210    0.02999
 30 Pd    0.00404   -0.01771    0.00502
 31 Pd   -0.00393    0.01258   -0.04117
 32 Pd   -0.00120   -0.00042   -0.02012
 33 Pd    0.01204   -0.02057    0.01910
 34 Pd    0.01361    0.00898   -0.01052
 35 Pd   -0.02922    0.01990    0.02341
 36 Au    0.02474   -0.00396    0.01299
 37 Pd    0.01043   -0.00387    0.03688
 38 Pd    0.01197    0.03229   -0.03573
 39 Pd    0.01831    0.02931   -0.04921
 40 Au   -0.00934    0.02498    0.03937

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003396   -0.010838   10.011985    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996944    1.997406   10.027768    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.990939    1.987977   11.968525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.992997    0.009235   11.978574    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988483    0.032484   14.002178    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005904    1.979590   13.989831    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974006    1.984317   16.020919    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.999350    0.022241   16.049211    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.952867    0.054089   18.129716    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013299    1.945551   18.041194    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004465    4.020984   10.027388    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995887    6.023872   10.015812    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.986283    6.029093   11.965150    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005625    4.001319   11.964266    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.979239    3.979129   13.986702    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.006766    6.039678   13.993587    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.985106    6.033040   16.064851    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.009141    3.993655   16.074482    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.927581    3.965417   18.045850    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.018764    6.115663   18.159760    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.988574    3.954141   19.794332    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984023   -0.008169   10.029206    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.981343    2.001977    9.899276    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.996880    2.005569   11.984974    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984085    0.008885   11.977548    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000431    0.029259   13.991699    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968693    1.989020   13.985718    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.016569    1.993205   15.998581    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980134    0.011859   16.019484    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.028445    0.064467   18.000897    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.961769    2.012219   18.012540    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985130    4.018503   10.014288    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980569    6.022876   10.022663    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.000524    6.016004   11.969433    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.970309    4.004708   11.957893    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.007129    3.975447   13.987099    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.968485    6.028841   14.008099    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.004497    6.025766   16.049175    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969506    3.995668   16.052962    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.059329    3.971447   18.057185    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.962651    6.014293   18.127008    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:02:41  -118.514675  -2.63
iter:   2 13:03:39  -125.686047  -2.22  -2.38
iter:   3 13:04:37  -118.399513  -2.68  -1.82
iter:   4 13:05:35  -118.094685  -3.34  -2.56
iter:   5 13:06:32  -118.090230  -4.17  -3.12
iter:   6 13:07:28  -118.087484c -4.54  -3.17
iter:   7 13:08:25  -118.084489c -4.78  -3.29
iter:   8 13:09:22  -118.082747c -5.26  -3.41
iter:   9 13:10:19  -118.082620c -5.60  -3.61
iter:  10 13:11:18  -118.082595c -5.68  -3.72
iter:  11 13:12:18  -118.082411c -5.83  -3.73
iter:  12 13:13:18  -118.082351c -6.03  -3.93
iter:  13 13:14:17  -118.082253c -6.23  -4.06c
iter:  14 13:15:17  -118.082359c -6.56  -4.23c
iter:  15 13:16:19  -118.082135c -6.47  -4.00
iter:  16 13:17:35  -118.082122c -6.95  -4.36c
iter:  17 13:18:58  -118.082080c -7.14  -4.47c
iter:  18 13:20:13  -118.082087c -7.29  -4.46c
iter:  19 13:21:10  -118.082090c -7.53c -4.70c

Converged after 19 iterations.

Dipole moment: (-5.960572, -9.487398, 0.142585) |e|*Ang

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

Kinetic:       -201.899286
Potential:      +25.818196
External:        +0.000000
XC:             +62.188279
Entropy (-ST):   -2.269436
Local:           -3.054562
--------------------------
Free energy:   -119.216808
Extrapolated:  -118.082090

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31835    1.40144
  0   307     -0.28378    1.24726
  0   308     -0.25643    1.11526
  0   309     -0.23282    0.99772

  1   306     -0.26965    1.17990
  1   307     -0.23816    1.02443
  1   308     -0.21207    0.89435
  1   309     -0.18102    0.74448


Fermi level: -0.23328

No gap

Forces in eV/Ang:
  0 Pd   -0.00214   -0.01232   -0.01807
  1 Pd   -0.00394    0.00535   -0.01516
  2 Pd   -0.00496    0.01130    0.01963
  3 Pd    0.00258   -0.01055    0.02670
  4 Pd    0.00300   -0.00850    0.00413
  5 Pd   -0.01110    0.01240    0.01666
  6 Pd   -0.01141   -0.01280   -0.01129
  7 Pd    0.00309   -0.01881   -0.03583
  8 Au   -0.01917   -0.01426    0.01555
  9 Pd   -0.00395    0.00622   -0.05915
 10 Pd    0.00463    0.01232   -0.02196
 11 Pd   -0.00487   -0.00669    0.01363
 12 Pd    0.01158   -0.00168   -0.00520
 13 Pd    0.00154    0.00197   -0.00112
 14 Au   -0.00377   -0.01144    0.02976
 15 Au    0.01259    0.00601    0.03402
 16 Pd   -0.02145    0.02327    0.04042
 17 Au    0.00074   -0.00747    0.03488
 18 Pd    0.01303    0.01676   -0.00843
 19 Au    0.00383   -0.01735    0.00935
 20 Pd   -0.01308   -0.00799    0.01364
 21 Pd    0.00199   -0.00988   -0.02122
 22 Au    0.00427    0.00212   -0.01439
 23 Pd    0.00479   -0.00062    0.01046
 24 Pd   -0.00215    0.00186   -0.00579
 25 Pd   -0.00812   -0.02648    0.01379
 26 Pd    0.02338    0.01393    0.00858
 27 Pd    0.00934    0.00053   -0.00939
 28 Pd    0.00423    0.00071   -0.00534
 29 Pd    0.02655   -0.01028    0.00573
 30 Pd   -0.00372    0.02384   -0.02544
 31 Pd   -0.00471    0.00706   -0.01713
 32 Pd    0.00573   -0.00176   -0.01532
 33 Pd   -0.01397   -0.00125    0.01817
 34 Pd    0.00579   -0.01222    0.01600
 35 Pd   -0.00347    0.02050    0.01787
 36 Au   -0.00131   -0.00779    0.00707
 37 Pd    0.02564    0.02141    0.00616
 38 Pd    0.00265    0.00422   -0.02090
 39 Pd   -0.03063    0.01321   -0.03189
 40 Au    0.00093    0.00727    0.00173

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003467   -0.012404   10.008773    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.996561    1.997573   10.025500    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989513    1.989205   11.969113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993086    0.008049   11.981724    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988503    0.030968   14.002586    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004564    1.981685   13.991683    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972524    1.982170   16.019753    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.998719    0.019491   16.046011    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.948124    0.053946   18.135846    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.013224    1.942106   18.032446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.005339    4.022526   10.024894    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995451    6.023380   10.016929    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.987445    6.028638   11.965812    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005559    4.001879   11.964993    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.979902    3.979074   13.990797    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007318    6.038717   13.999321    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983309    6.035858   16.072365    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.008691    3.994791   16.081363    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.926549    3.966543   18.043758    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.020058    6.118077   18.163226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986561    3.950301   19.790612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.984006   -0.009341   10.026399    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.981897    2.002039    9.893155    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.998353    2.005247   11.984855    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983896    0.009774   11.975895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000018    0.026330   13.992991    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.971303    1.990068   13.986027    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.018148    1.993485   15.995461    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.981534    0.011142   16.019193    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.034037    0.065333   18.001931    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.960796    2.014579   18.010104    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.984288    4.019502   10.011275    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981087    6.022948   10.020591    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999195    6.015517   11.971789    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.971198    4.002867   11.958445    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.005986    3.977984   13.989238    ( 0.0000,  0.0000,  0.0000)
  36 Au     0.969081    6.027478   14.009085    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007154    6.027919   16.051944    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969999    3.997391   16.050188    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.058120    3.972596   18.053120    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.962277    6.016116   18.130956    ( 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   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  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 13:22:33  -118.290202  -3.39
iter:   2 13:23:31  -123.202437  -2.49  -2.52
iter:   3 13:24:30  -118.209096  -2.95  -1.90
iter:   4 13:25:29  -118.089993  -3.75  -2.70
iter:   5 13:27:13  -118.086883c -4.56  -3.37
iter:   6 13:28:14  -118.085987c -5.28  -3.53
iter:   7 13:29:13  -118.085881c -5.47  -3.75
iter:   8 13:30:12  -118.085689c -6.01  -3.84
iter:   9 13:31:13  -118.085626c -6.28  -3.99
iter:  10 13:32:13  -118.085555c -6.54  -4.17c
iter:  11 13:33:13  -118.085577c -6.62  -4.20c
iter:  12 13:34:05  -118.085538c -6.85  -4.24c
iter:  13 13:35:02  -118.085531c -7.25  -4.42c
iter:  14 13:36:03  -118.085492c -7.07  -4.37c
iter:  15 13:37:04  -118.085465c -7.29  -4.61c
iter:  16 13:38:07  -118.085469c -7.64c -4.59c

Converged after 16 iterations.

Dipole moment: (-5.842930, -9.016760, 0.143391) |e|*Ang

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

Kinetic:       -202.436929
Potential:      +26.259977
External:        +0.000000
XC:             +62.277750
Entropy (-ST):   -2.267838
Local:           -3.052349
--------------------------
Free energy:   -119.219388
Extrapolated:  -118.085469

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32053    1.40451
  0   307     -0.28479    1.24520
  0   308     -0.25727    1.11224
  0   309     -0.23452    0.99895

  1   306     -0.27154    1.18203
  1   307     -0.23952    1.02395
  1   308     -0.21371    0.89530
  1   309     -0.18231    0.74375


Fermi level: -0.23473

No gap

Forces in eV/Ang:
  0 Pd    0.00209   -0.00234   -0.00545
  1 Pd   -0.00411   -0.00049   -0.00236
  2 Pd    0.00986    0.00035   -0.00012
  3 Pd    0.00002    0.00618    0.00100
  4 Pd   -0.00029   -0.00773   -0.00287
  5 Pd    0.00405    0.00046    0.00880
  6 Pd   -0.00207   -0.01029    0.00660
  7 Pd    0.00615   -0.00182   -0.00128
  8 Au   -0.00101   -0.00123    0.00618
  9 Pd   -0.00776    0.00586   -0.01965
 10 Pd   -0.00047    0.00409   -0.01862
 11 Pd    0.00023   -0.00095    0.00160
 12 Pd    0.00059   -0.00256   -0.00374
 13 Pd    0.00105   -0.00760   -0.00340
 14 Au    0.00577    0.00532    0.01631
 15 Au   -0.00338   -0.00486    0.01410
 16 Pd   -0.01274    0.00960    0.00933
 17 Au   -0.00263   -0.00054   -0.00331
 18 Pd    0.00168    0.00695    0.00199
 19 Au    0.00281   -0.00545    0.00533
 20 Pd   -0.00744   -0.01642    0.00999
 21 Pd   -0.00245   -0.00675   -0.01116
 22 Au    0.00374    0.00462   -0.00197
 23 Pd   -0.00775    0.00231    0.00832
 24 Pd   -0.00014   -0.00754   -0.00128
 25 Pd    0.00520    0.00154    0.00344
 26 Pd   -0.00367   -0.00132    0.00305
 27 Pd    0.00307   -0.00828   -0.00245
 28 Pd   -0.00171    0.00638   -0.00229
 29 Pd    0.00291   -0.00467   -0.00041
 30 Pd    0.00370    0.01968   -0.01767
 31 Pd    0.00214    0.00382   -0.00608
 32 Pd    0.00012   -0.00710   -0.00523
 33 Pd    0.00251   -0.00205   -0.00354
 34 Pd   -0.00156    0.00345   -0.00096
 35 Pd   -0.00052    0.00106    0.00982
 36 Au    0.00501    0.00415   -0.00548
 37 Pd    0.01681    0.00995    0.00186
 38 Pd   -0.00028    0.00340    0.00657
 39 Pd   -0.01346    0.00967   -0.01019
 40 Au   -0.00326   -0.01042    0.00492

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.872    17.872   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    104.585   104.585   1.2% |
Hamiltonian:                                14.370     0.070   0.0% |
 Atomic:                                     3.150     2.111   0.0% |
  XC Correction:                             1.039     1.039   0.0% |
 Calculate atomic Hamiltonians:              7.282     7.282   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.812     3.812   0.0% |
LCAO initialization:                        81.635     0.405   0.0% |
 LCAO eigensolver:                           7.118     0.001   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.056     0.056   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.413     0.413   0.0% |
  Potential matrix:                          6.543     6.543   0.1% |
  Sum over cells:                            0.035     0.035   0.0% |
 LCAO to grid:                              72.338    72.338   0.8% |
 Set positions (LCAO WFS):                   1.774     0.432   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.892     0.892   0.0% |
  ST tci:                                    0.344     0.344   0.0% |
  mktci:                                     0.104     0.104   0.0% |
PWDescriptor:                                0.511     0.511   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                8320.726   447.307   5.2% |-|
 Davidson:                                6966.555  1525.909  17.8% |------|
  Apply H:                                 534.055   523.232   6.1% |-|
   HMM T:                                   10.823    10.823   0.1% |
  Subspace diag:                          1165.925     0.040   0.0% |
   calc_h_matrix:                          776.376   223.814   2.6% ||
    Apply H:                               552.563   540.602   6.3% |--|
     HMM T:                                 11.960    11.960   0.1% |
   diagonalize:                             40.708    40.708   0.5% |
   rotate_psi:                             348.801   348.801   4.1% |-|
  calc. matrices:                         2470.496  1420.552  16.6% |------|
   Apply H:                               1049.944  1028.097  12.0% |----|
    HMM T:                                  21.847    21.847   0.3% |
  diagonalize:                             572.765   572.765   6.7% |--|
  rotate_psi:                              697.404   697.404   8.1% |--|
 Density:                                  525.372     0.008   0.0% |
  Atomic density matrices:                   2.273     2.273   0.0% |
  Mix:                                     196.016   196.016   2.3% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          326.933   326.926   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              353.454     1.542   0.0% |
  Atomic:                                   90.002    68.011   0.8% |
   XC Correction:                           21.991    21.991   0.3% |
  Calculate atomic Hamiltonians:           164.259   164.259   1.9% ||
  Communicate:                               0.260     0.260   0.0% |
  Poisson:                                  11.084    11.084   0.1% |
  XC 3D grid:                               86.306    86.306   1.0% |
 Orthonormalize:                            28.039     0.003   0.0% |
  calc_s_matrix:                             4.715     4.715   0.1% |
  inverse-cholesky:                          1.447     1.447   0.0% |
  projections:                              14.484    14.484   0.2% |
  rotate_psi_s:                              7.390     7.390   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.329    41.329   0.5% |
-------------------------------------------------------------------
Total:                                              8581.065 100.0%

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