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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 11:15:21 2023
Arch:   x86_64
Pid:    33983
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: 184.43 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        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    AuPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005448   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 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     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 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     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 Pd     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 Pd     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 Pd     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 Au     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 Au     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 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 11:18:09  -151.147395
iter:   2 11:19:07  -151.943938  -1.26  -1.21
iter:   3 11:20:05  -145.748154  -1.66  -1.22
iter:   4 11:21:03  -145.086555  -1.32  -1.25
iter:   5 11:22:02  -130.392127  -0.83  -1.28
iter:   6 11:23:00  -126.161575  -1.08  -1.54
iter:   7 11:23:58  -121.123479  -1.91  -1.79
iter:   8 11:24:56  -118.613803  -2.21  -1.82
iter:   9 11:25:55  -117.961138  -2.12  -1.93
iter:  10 11:26:52  -117.895944  -2.26  -2.01
iter:  11 11:27:48  -117.318322  -3.14  -2.13
iter:  12 11:28:47  -117.214220  -3.45  -2.18
iter:  13 11:29:45  -117.174854c -2.95  -2.24
iter:  14 11:30:43  -117.158265c -3.09  -2.31
iter:  15 11:31:40  -117.068624c -3.67  -2.37
iter:  16 11:32:38  -116.915958c -3.18  -2.44
iter:  17 11:33:36  -116.906323c -3.44  -2.73
iter:  18 11:34:34  -116.897044c -4.10  -2.96
iter:  19 11:35:32  -116.896372c -4.29  -3.10
iter:  20 11:36:29  -116.891138c -4.53  -3.12
iter:  21 11:37:26  -116.890368c -5.26  -3.38
iter:  22 11:38:24  -116.892968c -5.34  -3.42
iter:  23 11:39:22  -116.889062c -5.53  -3.44
iter:  24 11:40:20  -116.889865c -5.73  -3.65
iter:  25 11:41:17  -116.889918c -6.03  -3.78
iter:  26 11:42:16  -116.889633c -6.04  -3.85
iter:  27 11:43:13  -116.889908c -6.51  -3.92
iter:  28 11:44:12  -116.889566c -6.45  -4.01c
iter:  29 11:45:09  -116.890094c -6.90  -4.02c
iter:  30 11:46:09  -116.889588c -7.06  -4.09c
iter:  31 11:47:09  -116.889701c -6.75  -4.15c
iter:  32 11:48:11  -116.889772c -6.67  -4.34c
iter:  33 11:49:11  -116.889631c -7.53c -4.55c

Converged after 33 iterations.

Dipole moment: (-5.333766, -0.055290, 0.182002) |e|*Ang

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

Kinetic:       -180.557096
Potential:       +9.256011
External:        +0.000000
XC:             +58.636945
Entropy (-ST):   -2.256140
Local:           -3.097421
--------------------------
Free energy:   -118.017701
Extrapolated:  -116.889631

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.23866    1.33891
  0   307     -0.22903    1.29561
  0   308     -0.19426    1.13011
  0   309     -0.18716    1.09509

  1   306     -0.22130    1.25997
  1   307     -0.19044    1.11131
  1   308     -0.17006    1.00987
  1   309     -0.12321    0.77934


Fermi level: -0.16808

No gap

Forces in eV/Ang:
  0 Pd   -0.01421   -0.01005    0.24551
  1 Pd    0.00646    0.02535    0.22916
  2 Pd    0.24654   -0.13693   -0.23885
  3 Pd   -0.00168    0.01385   -0.08921
  4 Pd   -0.00181   -0.28641   -0.29875
  5 Pd    0.14509    0.15779   -0.28479
  6 Au    0.16156   -0.02890    0.27504
  7 Au    0.00098    0.01128    0.16694
  8 Pd   -0.04370   -0.05579    0.08384
  9 Pd    0.00426    0.05736    0.34748
 10 Pd    0.13658    0.01183    0.10829
 11 Pd   -0.00270   -0.02462    0.25551
 12 Pd    0.11679    0.12503   -0.09506
 13 Pd   -0.00966   -0.01335   -0.14022
 14 Pd    0.38878    0.26730   -0.16981
 15 Pd   -0.12662   -0.14891   -0.31538
 16 Pd    0.13455    0.02077   -0.06867
 17 Pd   -0.15366   -0.01276   -0.10828
 18 Pd    0.24895    0.06751    0.37890
 19 Pd   -0.26369   -0.06811    0.34002
 20 Pd   -0.03248    0.00265   -1.01300
 21 Pd    0.01516    0.00097    0.24587
 22 Pd   -0.00672   -0.13227    0.06854
 23 Pd   -0.23531   -0.12833   -0.22373
 24 Pd    0.00263   -0.09754   -0.24335
 25 Pd   -0.00664   -0.01661   -0.32316
 26 Au   -0.17734   -0.34653   -0.19696
 27 Pd   -0.10599   -0.17866    0.05945
 28 Pd   -0.00367    0.03620    0.06709
 29 Pd    0.04308    0.20218    0.08790
 30 Pd   -0.02683   -0.21475    0.08454
 31 Pd   -0.13320   -0.00033    0.11624
 32 Pd    0.00423    0.12404    0.10027
 33 Pd   -0.11505    0.12945   -0.09632
 34 Au    0.00433    0.15942   -0.32207
 35 Pd   -0.40836    0.01216   -0.18463
 36 Pd    0.13140    0.26256   -0.17724
 37 Au   -0.19721    0.22767   -0.26373
 38 Au    0.17206   -0.04637    0.02317
 39 Au   -0.21413   -0.29958    0.96388
 40 Au    0.33070    0.33100    0.66682

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.986788   -0.001005   10.024551    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994304    2.007982   10.022916    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012863    1.991755   11.981563    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993489    0.001385   11.996527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988029   -0.028641   13.981021    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008167    2.021226   13.982416    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.004366    2.002558   16.043847    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993755    0.001128   16.033036    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983840   -0.005579   18.030175    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994084    2.011184   18.056538    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.001868    4.012078   10.010829    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993387    6.013881   10.025551    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999889    6.028846   11.995941    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992691    4.009560   11.991426    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.027088    4.037625   13.993914    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980995    6.001452   13.979357    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001665    6.018420   16.009476    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.978291    4.009620   16.005515    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.013105    4.017647   18.059680    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.967288    6.009532   18.055793    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.990409    4.011160   19.925938    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000621    0.000097   10.024587    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982090    1.992221   10.006854    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.975574    1.992614   11.983075    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983025   -0.009754   11.981113    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998441   -0.001661   13.978579    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.965028    1.970795   13.991199    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988506    1.987582   16.022288    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982395    0.003620   16.023052    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003413    0.020218   18.030580    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.980079    1.983973   18.030244    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.985785    4.010862   10.011624    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983185    6.028747   10.010027    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987600    6.029288   11.995816    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.983195    4.026837   11.973241    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.958268    4.012111   13.992433    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995902    6.042599   13.993171    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.979384    6.039110   15.989970    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.999968    4.006259   16.018660    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.977692    3.980937   18.118178    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.015832    6.049442   18.088473    ( 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 11:50:42  -141.721056  -1.17
iter:   2 11:51:44  -260.199158  -0.44  -1.52
iter:   3 11:52:46  -130.966510  -1.26  -1.12
iter:   4 11:53:49  -119.334496  -1.77  -1.78
iter:   5 11:54:52  -117.952327  -2.43  -2.10
iter:   6 11:55:55  -117.891013  -2.97  -2.25
iter:   7 11:56:59  -117.606330  -2.81  -2.26
iter:   8 11:58:01  -117.291427  -3.61  -2.33
iter:   9 11:59:04  -117.251711  -3.59  -2.61
iter:  10 12:00:07  -117.223233c -3.57  -2.70
iter:  11 12:01:11  -117.218969c -4.20  -2.92
iter:  12 12:02:13  -117.211055c -4.77  -2.99
iter:  13 12:03:16  -117.222842c -4.70  -3.07
iter:  14 12:04:20  -117.210131c -4.38  -3.06
iter:  15 12:05:21  -117.209853c -5.09  -3.28
iter:  16 12:06:23  -117.209207c -5.30  -3.41
iter:  17 12:07:25  -117.209708c -5.01  -3.48
iter:  18 12:08:27  -117.210228c -5.36  -3.63
iter:  19 12:09:28  -117.207888c -5.65  -3.67
iter:  20 12:10:29  -117.208790c -5.66  -3.49
iter:  21 12:11:31  -117.208449c -6.22  -3.94
iter:  22 12:12:33  -117.208340c -6.35  -4.05c
iter:  23 12:13:34  -117.208188c -6.53  -4.15c
iter:  24 12:14:36  -117.208290c -6.67  -4.15c
iter:  25 12:15:38  -117.208348c -6.74  -4.32c
iter:  26 12:16:40  -117.208493c -7.10  -4.72c
iter:  27 12:17:41  -117.208342c -7.61c -4.72c

Converged after 27 iterations.

Dipole moment: (-6.065819, 0.893033, 0.166558) |e|*Ang

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

Kinetic:       -187.507770
Potential:      +15.234120
External:        +0.000000
XC:             +59.285833
Entropy (-ST):   -2.264595
Local:           -3.088227
--------------------------
Free energy:   -118.340639
Extrapolated:  -117.208342

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.23701    1.31873
  0   307     -0.22779    1.27672
  0   308     -0.19567    1.12290
  0   309     -0.18647    1.07739

  1   306     -0.22059    1.24314
  1   307     -0.19459    1.11758
  1   308     -0.17545    1.02243
  1   309     -0.13099    0.80273


Fermi level: -0.17096

No gap

Forces in eV/Ang:
  0 Pd    0.01596   -0.02458    0.04762
  1 Pd    0.00644    0.00270    0.00480
  2 Pd   -0.02213    0.00872    0.00275
  3 Pd   -0.00303   -0.00996   -0.02613
  4 Pd    0.07914    0.03025   -0.05237
  5 Pd   -0.04067   -0.06193   -0.04974
  6 Au    0.02569   -0.01524   -0.06455
  7 Au   -0.05715    0.02961    0.00270
  8 Pd    0.03413   -0.00673    0.11274
  9 Pd   -0.03318   -0.19462    0.12210
 10 Pd    0.09096    0.02030    0.01085
 11 Pd   -0.00119   -0.00004    0.07635
 12 Pd    0.01930    0.00117   -0.12656
 13 Pd   -0.00873    0.00723   -0.14154
 14 Pd   -0.05968   -0.06313   -0.14564
 15 Pd   -0.00807    0.07211   -0.14506
 16 Pd   -0.01376    0.01705    0.03149
 17 Pd    0.08439    0.00682    0.10894
 18 Pd   -0.12269    0.04622    0.08683
 19 Pd   -0.05865    0.13245    0.04611
 20 Pd   -0.18454    0.01462   -0.15632
 21 Pd   -0.01533   -0.01329    0.04987
 22 Pd   -0.00593   -0.06802    0.02576
 23 Pd    0.01176    0.01670   -0.11204
 24 Pd    0.00662   -0.00592   -0.13830
 25 Pd   -0.11228   -0.03096   -0.16246
 26 Au    0.07730    0.09163   -0.12747
 27 Pd   -0.03255    0.08940    0.03895
 28 Pd    0.03300   -0.05244    0.02989
 29 Pd    0.01442    0.02900    0.09668
 30 Pd   -0.01040   -0.05737    0.05201
 31 Pd   -0.08921    0.01098    0.01917
 32 Pd    0.00386    0.08448   -0.03271
 33 Pd   -0.02295    0.00741   -0.03110
 34 Au    0.00748   -0.05303    0.06224
 35 Pd    0.04613   -0.00155   -0.07167
 36 Pd   -0.00630   -0.02667   -0.06100
 37 Au    0.08696   -0.17192    0.18057
 38 Au   -0.13610    0.10481    0.13179
 39 Au    0.40932    0.03027    0.07038
 40 Au    0.00117    0.00572    0.23782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988279   -0.003808   10.033568    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995099    2.008674   10.027069    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014395    1.990520   11.978069    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993137    0.000535   11.992301    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996511   -0.029932   13.970648    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006095    2.017069   13.972548    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.009692    2.000460   16.041268    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.987625    0.004492   16.035976    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.986817   -0.007188   18.043630    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990583    1.991164   18.075183    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.013817    4.014448   10.013715    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993217    6.013487   10.037817    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003817    6.030956   11.980822    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991599    4.010126   11.973978    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.026838    4.035078   13.975556    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978117    6.006844   13.958753    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002320    6.020583   16.011774    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984929    4.010151   16.015513    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003860    4.023689   18.075031    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.956796    6.022696   18.066148    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.970047    4.012774   19.893053    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999213   -0.001317   10.033852    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981345    1.982806   10.010712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.973104    1.992374   11.967475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983779   -0.011938   11.962379    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986261   -0.005254   13.955979    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.970527    1.975151   13.974365    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983323    1.994361   16.027420    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985886   -0.001445   16.027332    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005647    0.026545   18.042372    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978535    1.974396   18.037179    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.974077    4.012038   10.015530    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983667    6.039800   10.008101    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983306    6.032139   11.990943    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.984068    4.023664   11.974824    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.956749    4.012138   13.981795    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997310    6.043897   13.983798    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985607    6.024233   16.005204    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.988061    4.016795   16.033201    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.018314    3.979439   18.141042    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.021205    6.055310   18.124630    ( 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 12:19:12  -124.610788  -1.90
iter:   2 12:20:14  -176.484079  -1.09  -1.79
iter:   3 12:21:17  -123.269912  -1.77  -1.36
iter:   4 12:22:19  -117.735384  -2.21  -1.96
iter:   5 12:23:22  -117.385053  -2.99  -2.42
iter:   6 12:24:29  -117.425855  -3.41  -2.64
iter:   7 12:25:29  -117.294278c -3.79  -2.59
iter:   8 12:26:30  -117.293442c -4.36  -2.91
iter:   9 12:27:29  -117.278675c -4.30  -2.90
iter:  10 12:28:30  -117.272195c -4.55  -3.11
iter:  11 12:29:34  -117.270369c -5.03  -3.26
iter:  12 12:30:39  -117.267879c -4.87  -3.38
iter:  13 12:31:45  -117.269875c -5.42  -3.39
iter:  14 12:32:49  -117.267792c -5.73  -3.63
iter:  15 12:33:50  -117.267654c -5.56  -3.61
iter:  16 12:34:51  -117.267382c -6.10  -3.85
iter:  17 12:35:51  -117.267623c -5.97  -3.93
iter:  18 12:36:54  -117.267828c -6.32  -4.08c
iter:  19 12:37:56  -117.266849c -6.19  -4.14c
iter:  20 12:38:58  -117.267605c -6.70  -4.01c
iter:  21 12:40:00  -117.267321c -7.19  -4.44c
iter:  22 12:41:02  -117.267371c -7.48c -4.61c

Converged after 22 iterations.

Dipole moment: (-5.837678, 1.316873, 0.153539) |e|*Ang

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

Kinetic:       -189.883701
Potential:      +17.146128
External:        +0.000000
XC:             +59.703777
Entropy (-ST):   -2.263524
Local:           -3.101812
--------------------------
Free energy:   -118.399133
Extrapolated:  -117.267371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24230    1.31837
  0   307     -0.22972    1.26076
  0   308     -0.20079    1.12166
  0   309     -0.18966    1.06653

  1   306     -0.22452    1.23639
  1   307     -0.20046    1.12006
  1   308     -0.18029    1.01974
  1   309     -0.13751    0.80828


Fermi level: -0.17634

No gap

Forces in eV/Ang:
  0 Pd    0.04484    0.00469   -0.04104
  1 Pd   -0.01608   -0.03092   -0.06503
  2 Pd   -0.02723    0.01105   -0.01318
  3 Pd   -0.01863    0.02907   -0.04796
  4 Pd   -0.01031    0.03300   -0.01516
  5 Pd   -0.01012   -0.00280   -0.00672
  6 Au   -0.07140    0.08761   -0.03217
  7 Au    0.08421   -0.05975   -0.03532
  8 Pd    0.00916    0.02061    0.08743
  9 Pd    0.00549   -0.08412    0.05038
 10 Pd    0.00474    0.00075   -0.03015
 11 Pd    0.01329    0.03140   -0.04132
 12 Pd   -0.05277   -0.02802   -0.04331
 13 Pd    0.00602   -0.01850   -0.00036
 14 Pd   -0.03558   -0.02908    0.00940
 15 Pd    0.02830   -0.00334    0.02673
 16 Pd   -0.03075   -0.03498    0.00346
 17 Pd    0.03802    0.01034    0.10062
 18 Pd   -0.16720   -0.01082   -0.06106
 19 Pd    0.02348    0.08805   -0.01867
 20 Pd   -0.07486    0.00541   -0.02819
 21 Pd   -0.04189   -0.01959   -0.04234
 22 Pd    0.01095   -0.00001   -0.01675
 23 Pd    0.03477    0.03605   -0.01457
 24 Pd    0.00837    0.00586    0.01980
 25 Pd    0.00083   -0.01022    0.03003
 26 Au    0.00398    0.00473    0.04706
 27 Pd    0.01045    0.02391   -0.01755
 28 Pd   -0.02266   -0.02196   -0.03393
 29 Pd    0.00160   -0.01594    0.03407
 30 Pd    0.05684   -0.06048    0.00794
 31 Pd   -0.00366    0.02533   -0.01730
 32 Pd   -0.01009   -0.01088   -0.04365
 33 Pd    0.04693   -0.05145   -0.02447
 34 Au   -0.01269    0.01247   -0.05612
 35 Pd    0.02236   -0.00034   -0.02438
 36 Pd   -0.01702   -0.00697   -0.01160
 37 Au   -0.01489    0.01518    0.09354
 38 Au    0.03530   -0.00499    0.01465
 39 Au    0.14756    0.01545    0.08940
 40 Au    0.00715    0.04445    0.16009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.994252   -0.004087   10.032154    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993352    2.005127   10.021164    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012518    1.990941   11.974359    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990701    0.003975   11.984688    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997699   -0.027439   13.964417    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004857    2.016191   13.967579    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003041    2.010657   16.037696    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.996347   -0.001934   16.033154    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988642   -0.005329   18.058848    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990262    1.975052   18.088446    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018503    4.015287   10.011268    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.994815    6.017183   10.037362    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998889    6.028621   11.970575    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991989    4.007924   11.968215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.024018    4.031867   13.970616    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980256    6.007357   13.954683    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999259    6.016941   16.012578    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990949    4.011541   16.030529    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.981366    4.024401   18.073554    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.955506    6.037245   18.068330    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.954600    4.013934   19.875491    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.993637   -0.004172   10.032350    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982465    1.979473   10.010050    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.975696    1.996245   11.960115    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.985056   -0.012271   11.958305    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.982770   -0.007654   13.951703    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.971861    1.975506   13.974454    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.982649    1.998553   16.026991    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984063   -0.005512   16.024641    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006688    0.027289   18.050460    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.985063    1.963106   18.040568    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.969612    4.015543   10.015021    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982566    6.042218   10.002525    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987406    6.027115   11.986042    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982758    4.024987   11.966878    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.957316    4.012156   13.974834    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.996170    6.044551   13.978833    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.984710    6.022765   16.020192    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.989732    4.019054   16.039389    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.047694    3.979623   18.163097    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.025111    6.064019   18.158107    ( 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 12:42:34  -119.242358  -2.39
iter:   2 12:43:35  -140.755357  -1.63  -2.06
iter:   3 12:44:38  -119.364907  -2.20  -1.58
iter:   4 12:45:41  -117.389213  -2.68  -2.15
iter:   5 12:46:43  -117.312348  -3.47  -2.74
iter:   6 12:47:46  -117.312965c -3.87  -2.97
iter:   7 12:48:49  -117.295984c -4.64  -2.97
iter:   8 12:49:49  -117.293261c -4.58  -3.23
iter:   9 12:50:54  -117.290854c -4.93  -3.34
iter:  10 12:51:58  -117.290235c -5.53  -3.53
iter:  11 12:53:02  -117.290346c -5.52  -3.61
iter:  12 12:54:05  -117.288616c -5.53  -3.74
iter:  13 12:55:07  -117.289698c -6.11  -3.64
iter:  14 12:56:07  -117.288849c -6.43  -3.98
iter:  15 12:57:07  -117.288744c -6.11  -3.94
iter:  16 12:58:09  -117.288894c -6.51  -4.17c
iter:  17 12:59:10  -117.288945c -6.68  -4.28c
iter:  18 13:00:11  -117.289008c -6.84  -4.28c
iter:  19 13:01:11  -117.288400c -6.70  -4.40c
iter:  20 13:02:13  -117.288799c -7.31  -4.28c
iter:  21 13:03:16  -117.288704c -7.80c -4.79c

Converged after 21 iterations.

Dipole moment: (-5.450067, 1.671921, 0.142802) |e|*Ang

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

Kinetic:       -192.778918
Potential:      +19.513726
External:        +0.000000
XC:             +60.213776
Entropy (-ST):   -2.262925
Local:           -3.105825
--------------------------
Free energy:   -118.420166
Extrapolated:  -117.288704

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.24965    1.32392
  0   307     -0.23379    1.25122
  0   308     -0.20645    1.11945
  0   309     -0.19584    1.06685

  1   306     -0.23114    1.23877
  1   307     -0.20716    1.12296
  1   308     -0.18647    1.02013
  1   309     -0.14330    0.80672


Fermi level: -0.18245

No gap

Forces in eV/Ang:
  0 Pd    0.01320    0.00834   -0.06359
  1 Pd   -0.00803   -0.01051   -0.06728
  2 Pd   -0.02729    0.02255   -0.01341
  3 Pd    0.00847    0.00030    0.00213
  4 Pd   -0.00373    0.00104    0.02862
  5 Pd    0.00017    0.01392    0.03572
  6 Au    0.05475   -0.04446    0.01083
  7 Au   -0.04389    0.04125   -0.02796
  8 Pd    0.01821    0.03325   -0.01356
  9 Pd    0.00842    0.00348   -0.02866
 10 Pd   -0.01040   -0.00813   -0.04583
 11 Pd    0.00815    0.01362   -0.05446
 12 Pd   -0.01501   -0.01922    0.01926
 13 Pd   -0.01143   -0.00595    0.02902
 14 Pd    0.00312    0.01505    0.02842
 15 Pd    0.00434   -0.03251    0.03779
 16 Pd   -0.02033    0.01303    0.00671
 17 Pd    0.01820   -0.00958    0.07896
 18 Pd   -0.06568   -0.01056   -0.04146
 19 Pd    0.01741   -0.00638   -0.00143
 20 Pd   -0.02610    0.00968   -0.02804
 21 Pd   -0.01358   -0.00739   -0.04456
 22 Pd    0.00824    0.00574   -0.03576
 23 Pd    0.02512   -0.00015    0.01775
 24 Pd   -0.01244    0.01212    0.02830
 25 Pd    0.02864   -0.00122    0.03172
 26 Au   -0.03741   -0.00025    0.02777
 27 Pd    0.01009    0.01214    0.01549
 28 Pd   -0.00159   -0.02713    0.00219
 29 Pd    0.01646   -0.00709    0.01936
 30 Pd    0.03619   -0.06021   -0.00307
 31 Pd    0.00764    0.00936   -0.05184
 32 Pd   -0.00880   -0.01031   -0.05635
 33 Pd    0.01502   -0.00374   -0.00293
 34 Au    0.00892   -0.01172   -0.03522
 35 Pd    0.01554    0.01369    0.04181
 36 Pd   -0.02088   -0.01738    0.02788
 37 Au    0.04667   -0.02139    0.03485
 38 Au   -0.03506    0.03650   -0.02884
 39 Au   -0.00163   -0.00909    0.07128
 40 Au    0.00210    0.06078    0.07133

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998317   -0.003369   10.024353    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991737    2.002510   10.010781    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.008533    1.993827   11.970889    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990824    0.005251   11.981694    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.998383   -0.026549   13.964744    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004277    2.017324   13.969334    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007970    2.008688   16.037579    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993564    0.001157   16.028820    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.991886   -0.000546   18.064042    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.990919    1.967728   18.091484    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.019993    4.014773   10.004783    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996442    6.020278   10.031361    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995471    6.025503   11.967849    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990589    4.006376   11.968224    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.023432    4.032424   13.970777    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981344    6.003826   13.956137    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995605    6.017403   16.013909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996058    4.010891   16.047069    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963781    4.023851   18.069109    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.956281    6.043032   18.069933    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.943714    4.015740   19.862240    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989682   -0.006312   10.026956    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983874    1.978116   10.005593    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979601    1.997637   11.958216    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984022   -0.011065   11.958728    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984069   -0.009024   13.952138    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.968019    1.975876   13.976559    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983214    2.002203   16.029243    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983461   -0.010916   16.024275    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009375    0.027254   18.056998    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992003    1.950309   18.042065    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.967876    4.018161   10.008595    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981071    6.042781    9.993111    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990480    6.025008   11.983377    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.983470    4.023777   11.959429    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.959266    4.013909   13.976571    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993237    6.042771   13.979663    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.990769    6.018310   16.031506    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.984961    4.025418   16.039288    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.061961    3.978328   18.182700    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.027399    6.075631   18.183077    ( 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 13:04:49  -117.616517  -2.74
iter:   2 13:05:50  -118.143075  -2.68  -2.41
iter:   3 13:06:52  -118.013044  -3.03  -2.34
iter:   4 13:07:52  -117.322443  -3.64  -2.26
iter:   5 13:08:55  -117.305732  -4.57  -3.08
iter:   6 13:09:56  -117.300831c -4.95  -3.26
iter:   7 13:11:01  -117.298871c -4.81  -3.39
iter:   8 13:12:04  -117.298593c -5.31  -3.62
iter:   9 13:13:05  -117.299184c -5.91  -3.70
iter:  10 13:14:09  -117.298964c -5.95  -3.80
iter:  11 13:15:11  -117.298659c -6.01  -3.89
iter:  12 13:16:12  -117.300490c -6.28  -4.06c
iter:  13 13:17:15  -117.299044c -6.62  -3.88
iter:  14 13:18:17  -117.298861c -6.64  -4.28c
iter:  15 13:19:20  -117.298749c -6.80  -4.43c
iter:  16 13:20:22  -117.298839c -7.25  -4.53c
iter:  17 13:21:25  -117.298873c -7.45c -4.60c

Converged after 17 iterations.

Dipole moment: (-5.197425, 1.534920, 0.137249) |e|*Ang

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

Kinetic:       -195.669674
Potential:      +21.908804
External:        +0.000000
XC:             +60.701900
Entropy (-ST):   -2.262698
Local:           -3.108554
--------------------------
Free energy:   -118.430222
Extrapolated:  -117.298873

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25682    1.33211
  0   307     -0.23885    1.24992
  0   308     -0.21176    1.11932
  0   309     -0.20176    1.06979

  1   306     -0.23759    1.24402
  1   307     -0.21320    1.12644
  1   308     -0.19295    1.02586
  1   309     -0.14805    0.80390


Fermi level: -0.18778

No gap

Forces in eV/Ang:
  0 Pd   -0.01204   -0.00148   -0.02925
  1 Pd    0.00663    0.00733   -0.02408
  2 Pd    0.00278   -0.00480   -0.00242
  3 Pd    0.00291   -0.00463    0.02224
  4 Pd   -0.01773   -0.01440    0.00053
  5 Pd    0.01818    0.02658    0.01154
  6 Au   -0.01095   -0.00022   -0.00134
  7 Au    0.02460   -0.02219   -0.00203
  8 Pd    0.02504    0.00665   -0.02618
  9 Pd    0.01834    0.04128   -0.02631
 10 Pd   -0.00493   -0.00073   -0.04038
 11 Pd   -0.00479   -0.00708   -0.02804
 12 Pd    0.00741    0.01432    0.01447
 13 Pd    0.00463   -0.00417   -0.00048
 14 Pd    0.00405    0.00542    0.04734
 15 Pd    0.00928   -0.01559    0.04333
 16 Pd    0.00025    0.01408    0.01908
 17 Pd   -0.00433    0.00234    0.03052
 18 Pd   -0.01441   -0.00653   -0.02444
 19 Pd    0.00481   -0.01671   -0.01550
 20 Pd   -0.02255    0.00217    0.00252
 21 Pd    0.00881    0.00691   -0.02692
 22 Pd   -0.00251   -0.00205   -0.04148
 23 Pd   -0.01886   -0.00453    0.00074
 24 Pd    0.00402   -0.00603   -0.00679
 25 Pd    0.00373   -0.01042    0.03673
 26 Au   -0.00216    0.00768    0.02985
 27 Pd    0.01464   -0.01288    0.03695
 28 Pd    0.00665   -0.00059    0.01146
 29 Pd   -0.01087   -0.00074   -0.01065
 30 Pd    0.01110   -0.01333   -0.02322
 31 Pd    0.00172   -0.00689   -0.03649
 32 Pd    0.00102    0.00083   -0.02940
 33 Pd   -0.00930    0.00747    0.00016
 34 Au    0.00017   -0.00204   -0.01090
 35 Pd   -0.00873    0.00728    0.02694
 36 Pd   -0.00115   -0.00876    0.00197
 37 Au   -0.01749    0.03209    0.01603
 38 Au    0.00320   -0.02473   -0.00047
 39 Au   -0.01586   -0.02372    0.03684
 40 Au    0.00611    0.03767    0.02177

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998337   -0.003468   10.018197    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992055    2.002512   10.004113    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.007312    1.994257   11.969518    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991142    0.005109   11.983276    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.996777   -0.027711   13.964607    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006092    2.020650   13.971110    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007934    2.008312   16.036748    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.995837   -0.000787   16.027019    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996395    0.001873   18.063358    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993297    1.969138   18.089936    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020384    4.014646    9.997461    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996386    6.020477   10.026104    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.995220    6.026219   11.967900    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990717    4.005326   11.967307    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.023131    4.032699   13.976083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982982    6.001196   13.961452    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994235    6.019318   16.017016    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997845    4.011078   16.057334    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954857    4.023067   18.064754    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.956945    6.043924   18.068561    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.935920    4.016702   19.857583    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989298   -0.006262   10.021866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984004    1.977032    9.998928    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.978689    1.997784   11.957008    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984290   -0.011446   11.957263    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984252   -0.011030   13.956188    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.967091    1.977681   13.980504    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985142    2.002411   16.034862    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.984244   -0.013126   16.025665    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008907    0.027207   18.058412    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.995790    1.944019   18.039886    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.967010    4.018271   10.001896    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980715    6.043519    9.985952    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.990332    6.025104   11.982290    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.983710    4.022804   11.955941    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.959259    4.015383   13.980083    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992018    6.040809   13.979795    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.990973    6.019944   16.038734    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983105    4.024895   16.040085    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.067673    3.975212   18.194141    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.028845    6.084253   18.195705    ( 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 13:22:56  -118.022877  -2.99
iter:   2 13:23:58  -130.698348  -1.91  -2.23
iter:   3 13:24:57  -118.461201  -2.44  -1.69
iter:   4 13:25:59  -117.444387  -3.04  -2.31
iter:   5 13:26:59  -117.325156  -3.79  -2.74
iter:   6 13:28:01  -117.320753c -4.45  -3.14
iter:   7 13:29:02  -117.306672c -5.01  -3.19
iter:   8 13:30:02  -117.302851c -5.05  -3.51
iter:   9 13:31:04  -117.302631c -5.47  -3.63
iter:  10 13:32:04  -117.302567c -5.93  -3.79
iter:  11 13:33:02  -117.302743c -6.33  -3.89
iter:  12 13:34:07  -117.303679c -6.01  -3.97
iter:  13 13:35:12  -117.302659c -6.68  -4.05c
iter:  14 13:36:20  -117.303501c -6.66  -4.11c
iter:  15 13:37:27  -117.303102c -6.64  -4.13c
iter:  16 13:38:28  -117.302966c -7.12  -4.39c
iter:  17 13:39:32  -117.302848c -7.14  -4.54c
iter:  18 13:40:35  -117.302823c -7.26  -4.55c
iter:  19 13:41:37  -117.302900c -7.50c -4.82c

Converged after 19 iterations.

Dipole moment: (-5.113160, 1.792581, 0.135154) |e|*Ang

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

Kinetic:       -197.153535
Potential:      +23.124446
External:        +0.000000
XC:             +60.973740
Entropy (-ST):   -2.262815
Local:           -3.116144
--------------------------
Free energy:   -118.434307
Extrapolated:  -117.302900

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26018    1.34006
  0   307     -0.24135    1.25431
  0   308     -0.21329    1.11916
  0   309     -0.20383    1.07231

  1   306     -0.24017    1.24882
  1   307     -0.21540    1.12956
  1   308     -0.19574    1.03197
  1   309     -0.14951    0.80345


Fermi level: -0.18934

No gap

Forces in eV/Ang:
  0 Pd   -0.00465   -0.00143   -0.00549
  1 Pd    0.00237    0.00172    0.00012
  2 Pd    0.01016   -0.00506   -0.00799
  3 Pd   -0.00040   -0.00253    0.00165
  4 Pd   -0.00810   -0.00780   -0.00084
  5 Pd    0.01136    0.01340    0.01114
  6 Au    0.00988   -0.00916   -0.00802
  7 Au    0.00367    0.00863   -0.00019
  8 Pd    0.02679    0.00132   -0.01540
  9 Pd    0.00979    0.03316   -0.02028
 10 Pd   -0.00453    0.00261   -0.01435
 11 Pd   -0.00654   -0.00471   -0.00556
 12 Pd    0.01425   -0.00242   -0.00214
 13 Pd   -0.00422    0.00687   -0.00888
 14 Pd    0.01055    0.01088    0.01659
 15 Pd   -0.00348   -0.01512    0.01604
 16 Pd   -0.00701    0.00004    0.01342
 17 Pd   -0.00382    0.00287    0.00758
 18 Pd   -0.00155    0.00489   -0.00098
 19 Pd   -0.00200   -0.02409    0.00529
 20 Pd   -0.02039    0.00333    0.00179
 21 Pd    0.00457    0.00591   -0.00776
 22 Pd   -0.00517   -0.00013   -0.02097
 23 Pd   -0.00589   -0.00764   -0.00312
 24 Pd   -0.00526    0.00343   -0.00901
 25 Pd    0.01457    0.00506    0.00799
 26 Au   -0.00920   -0.01032   -0.00989
 27 Pd    0.00645   -0.01239    0.02088
 28 Pd    0.00438   -0.00276    0.00425
 29 Pd   -0.00977    0.00365    0.00665
 30 Pd   -0.00040    0.00041   -0.00280
 31 Pd    0.00415   -0.00559   -0.01480
 32 Pd    0.00194   -0.00347   -0.00530
 33 Pd   -0.01025    0.00219   -0.01112
 34 Au   -0.00074    0.00191   -0.01336
 35 Pd   -0.00634    0.00478    0.01563
 36 Pd   -0.00169   -0.00578    0.00214
 37 Au    0.01008   -0.00354    0.00992
 38 Au   -0.00966    0.00615    0.01878
 39 Au   -0.00518   -0.00758    0.02008
 40 Au   -0.00005    0.00805   -0.00123

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.960    21.960   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    111.599   111.599   1.3% ||
Hamiltonian:                                17.495     0.075   0.0% |
 Atomic:                                     4.857     3.786   0.0% |
  XC Correction:                             1.071     1.071   0.0% |
 Calculate atomic Hamiltonians:              8.534     8.534   0.1% |
 Communicate:                                0.053     0.053   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 3.916     3.916   0.0% |
LCAO initialization:                        89.718     0.404   0.0% |
 LCAO eigensolver:                           7.343     0.003   0.0% |
  Calculate projections:                     0.069     0.069   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.365     0.365   0.0% |
  Potential matrix:                          6.809     6.809   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              80.273    80.273   0.9% |
 Set positions (LCAO WFS):                   1.698     0.353   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.909     0.909   0.0% |
  ST tci:                                    0.336     0.336   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.776     0.776   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                8509.257   151.655   1.7% ||
 Davidson:                                7408.997  1509.997  17.2% |------|
  Apply H:                                 644.676   631.031   7.2% |--|
   HMM T:                                   13.645    13.645   0.2% |
  Subspace diag:                          1247.021     0.043   0.0% |
   calc_h_matrix:                          883.592   226.647   2.6% ||
    Apply H:                               656.945   642.433   7.3% |--|
     HMM T:                                 14.511    14.511   0.2% |
   diagonalize:                             21.135    21.135   0.2% |
   rotate_psi:                             342.250   342.250   3.9% |-|
  calc. matrices:                         2706.379  1443.800  16.4% |------|
   Apply H:                               1262.578  1235.733  14.0% |-----|
    HMM T:                                  26.845    26.845   0.3% |
  diagonalize:                             616.651   616.651   7.0% |--|
  rotate_psi:                              684.273   684.273   7.8% |--|
 Density:                                  577.418     0.009   0.0% |
  Atomic density matrices:                   1.750     1.750   0.0% |
  Mix:                                     218.126   218.126   2.5% ||
  Multipole moments:                         0.140     0.140   0.0% |
  Pseudo density:                          357.393   357.384   4.1% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              343.139     2.181   0.0% |
  Atomic:                                   61.038    37.070   0.4% |
   XC Correction:                           23.969    23.969   0.3% |
  Calculate atomic Hamiltonians:           185.021   185.021   2.1% ||
  Communicate:                               4.288     4.288   0.0% |
  Poisson:                                   1.546     1.546   0.0% |
  XC 3D grid:                               89.065    89.065   1.0% |
 Orthonormalize:                            28.048     0.003   0.0% |
  calc_s_matrix:                             4.987     4.987   0.1% |
  inverse-cholesky:                          0.425     0.425   0.0% |
  projections:                              15.081    15.081   0.2% |
  rotate_psi_s:                              7.553     7.553   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.812    45.812   0.5% |
-------------------------------------------------------------------
Total:                                              8796.659 100.0%

Memory usage: 1.00 GiB
Date: Mon Mar 27 13:41:57 2023
