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

User:   lacmarco@node028.cluster
Date:   Mon Mar 27 10:21:09 2023
Arch:   x86_64
Pid:    80030
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: -9041063.528220

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: 182.07 MiB
  Calculator: 504.68 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: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 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: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |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 Au     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 10:24:12  -151.469679
iter:   2 10:25:01  -151.132880  -1.25  -1.20
iter:   3 10:25:51  -147.808122  -1.58  -1.23
iter:   4 10:26:43  -139.372266  -1.40  -1.24
iter:   5 10:27:36  -126.996557  -0.79  -1.30
iter:   6 10:28:25  -124.005990  -1.33  -1.59
iter:   7 10:29:15  -120.974616  -2.06  -1.77
iter:   8 10:30:02  -118.352678  -1.96  -1.81
iter:   9 10:30:51  -118.697318  -2.39  -1.98
iter:  10 10:31:45  -117.412709  -2.51  -1.99
iter:  11 10:32:35  -117.347452  -3.15  -2.17
iter:  12 10:33:19  -117.018936  -2.72  -2.22
iter:  13 10:34:12  -116.998502  -3.04  -2.50
iter:  14 10:34:56  -116.978078c -3.69  -2.52
iter:  15 10:35:46  -116.938531c -4.02  -2.59
iter:  16 10:36:38  -116.934380c -3.86  -2.66
iter:  17 10:37:26  -116.912431c -3.74  -2.71
iter:  18 10:38:17  -116.911251c -4.23  -2.82
iter:  19 10:39:08  -116.912196c -4.83  -2.85
iter:  20 10:39:57  -116.909561c -4.33  -2.90
iter:  21 10:40:51  -116.916040c -4.82  -3.05
iter:  22 10:41:43  -116.906005c -4.98  -3.12
iter:  23 10:42:30  -116.905395c -5.34  -3.40
iter:  24 10:43:22  -116.903925c -5.10  -3.62
iter:  25 10:44:16  -116.903961c -6.10  -3.87
iter:  26 10:45:03  -116.903888c -6.35  -3.93
iter:  27 10:45:56  -116.903593c -6.13  -3.96
iter:  28 10:46:49  -116.903960c -6.79  -4.01c
iter:  29 10:47:37  -116.903802c -6.87  -4.17c
iter:  30 10:48:28  -116.903869c -7.19  -4.28c
iter:  31 10:49:21  -116.903852c -7.03  -4.43c
iter:  32 10:50:09  -116.903921c -7.72c -4.51c

Converged after 32 iterations.

Dipole moment: (-5.343062, -0.054745, 0.023088) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -181.679300
Potential:      +12.901488
External:        +0.000000
XC:             +55.823256
Entropy (-ST):   -2.160644
Local:           -2.869044
--------------------------
Free energy:   -117.984244
Extrapolated:  -116.903921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30607    1.36364
  0   304     -0.29724    1.32474
  0   305     -0.26242    1.16140
  0   306     -0.25368    1.11854

  1   303     -0.28831    1.28424
  1   304     -0.27673    1.23019
  1   305     -0.23494    1.02539
  1   306     -0.18675    0.78773


Fermi level: -0.22986

No gap

Forces in eV/Ang:
  0 Pd   -0.01339   -0.00976    0.23754
  1 Pd    0.00749    0.01622    0.22639
  2 Pd    0.25453   -0.13145   -0.23796
  3 Pd   -0.00183    0.01528   -0.09504
  4 Pd   -0.00531   -0.28256   -0.30181
  5 Pd    0.14987    0.13462   -0.27557
  6 Au    0.15999   -0.03809    0.25939
  7 Au   -0.00625    0.01073    0.19921
  8 Pd   -0.08429   -0.05871    0.06382
  9 Pd    0.01124   -0.06957    0.25011
 10 Pd    0.12315    0.01067    0.10975
 11 Pd   -0.00060   -0.01611    0.25543
 12 Pd    0.12316    0.11896   -0.09856
 13 Pd   -0.00969   -0.01441   -0.13666
 14 Pd    0.36979    0.26451   -0.15831
 15 Pd   -0.12410   -0.12427   -0.31487
 16 Pd    0.13714    0.03169   -0.09141
 17 Pd   -0.15835   -0.01529   -0.12573
 18 Pd    0.08462    0.05441    0.26907
 19 Pd   -0.22889    0.07463    0.24956
 20 Au   -0.10568    0.00654   -0.48016
 21 Pd    0.01469    0.00250    0.23571
 22 Pd   -0.00811   -0.13023    0.06435
 23 Pd   -0.24055   -0.12422   -0.22774
 24 Pd    0.00112   -0.09463   -0.24058
 25 Pd   -0.00711   -0.02042   -0.32348
 26 Au   -0.17439   -0.34904   -0.20955
 27 Pd   -0.09291   -0.18380    0.03347
 28 Pd   -0.00476    0.04212    0.08183
 29 Pd    0.08986    0.20568    0.06056
 30 Pd   -0.04142   -0.24390    0.06647
 31 Pd   -0.12138    0.00088    0.11291
 32 Pd    0.00427    0.12204    0.09442
 33 Pd   -0.11911    0.12113   -0.09333
 34 Au    0.00106    0.15611   -0.32021
 35 Pd   -0.39740    0.00689   -0.17568
 36 Pd    0.13129    0.26726   -0.19771
 37 Au   -0.19916    0.23951   -0.28141
 38 Au    0.17881   -0.04290    0.05489
 39 Au   -0.00735   -0.30013    0.78459
 40 Au    0.32240    0.34838    0.65592

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au        |  
 |    |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     2.986871   -0.000976   10.023754    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994406    2.007069   10.022639    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013662    1.992303   11.981651    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993474    0.001528   11.995944    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987679   -0.028256   13.980714    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008644    2.018909   13.983338    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.004208    2.001638   16.042282    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993032    0.001073   16.036264    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979780   -0.005871   18.028172    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994781    1.998490   18.046802    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000524    4.011962   10.010975    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993597    6.014732   10.025543    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000525    6.028239   11.995592    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.992688    4.009454   11.991781    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.025189    4.037346   13.995064    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981247    6.003916   13.979408    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001923    6.019511   16.007202    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.977823    4.009366   16.003770    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.996671    4.016336   18.048697    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970768    6.023806   18.046747    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.983089    4.011549   19.979222    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000573    0.000250   10.023571    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981951    1.992425   10.006435    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.975049    1.993026   11.982674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982874   -0.009463   11.981389    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998393   -0.002042   13.978547    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.965323    1.970544   13.989940    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989813    1.987068   16.019690    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982286    0.004212   16.024526    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008091    0.020568   18.027846    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978620    1.981058   18.028438    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986967    4.010984   10.011291    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983189    6.028547   10.009442    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987194    6.028456   11.996115    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982867    4.026507   11.973427    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.959365    4.011584   13.993327    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995891    6.043069   13.991125    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.979188    6.040294   15.988202    ( 0.0000,  0.0000,  0.0000)
  38 Au     1.000643    4.006605   16.021832    ( 0.0000,  0.0000,  0.0000)
  39 Au     6.998370    3.980882   18.100249    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.015002    6.051181   18.087383    ( 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 10:51:25  -140.247962  -1.24
iter:   2 10:52:17  -241.679566  -0.54  -1.53
iter:   3 10:53:10  -128.830447  -1.31  -1.16
iter:   4 10:53:59  -118.723553  -1.85  -1.81
iter:   5 10:54:49  -117.703865  -2.49  -2.16
iter:   6 10:55:40  -117.939558  -2.81  -2.29
iter:   7 10:56:29  -117.267497  -3.00  -2.24
iter:   8 10:57:20  -117.209709  -3.83  -2.57
iter:   9 10:58:12  -117.175480c -3.53  -2.67
iter:  10 10:58:58  -117.164312c -4.03  -2.85
iter:  11 10:59:51  -117.161973c -4.55  -2.93
iter:  12 11:00:44  -117.205050c -4.07  -3.00
iter:  13 11:01:32  -117.158190c -4.48  -2.75
iter:  14 11:02:23  -117.150959c -4.82  -3.16
iter:  15 11:03:16  -117.150879c -5.10  -3.35
iter:  16 11:04:02  -117.150228c -5.25  -3.43
iter:  17 11:04:54  -117.150168c -5.35  -3.59
iter:  18 11:05:48  -117.150359c -5.33  -3.70
iter:  19 11:06:41  -117.149128c -5.71  -3.86
iter:  20 11:07:30  -117.149676c -6.04  -3.64
iter:  21 11:08:23  -117.149451c -6.67  -4.14c
iter:  22 11:09:15  -117.149375c -6.67  -4.23c
iter:  23 11:10:06  -117.149450c -6.90  -4.26c
iter:  24 11:10:58  -117.149563c -7.13  -4.36c
iter:  25 11:11:52  -117.149745c -7.23  -4.53c
iter:  26 11:12:40  -117.149407c -7.32  -4.53c
iter:  27 11:13:33  -117.149729c -7.22  -4.39c
iter:  28 11:14:26  -117.149677c -7.84c -4.67c

Converged after 28 iterations.

Dipole moment: (-5.823114, 0.836828, 0.019765) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -188.595493
Potential:      +18.955054
External:        +0.000000
XC:             +56.440839
Entropy (-ST):   -2.164428
Local:           -2.867863
--------------------------
Free energy:   -118.231891
Extrapolated:  -117.149677

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30122    1.34970
  0   304     -0.29387    1.31705
  0   305     -0.25719    1.14395
  0   306     -0.24988    1.10798

  1   303     -0.28669    1.28437
  1   304     -0.27543    1.23185
  1   305     -0.23336    1.02579
  1   306     -0.18924    0.80764


Fermi level: -0.22820

No gap

Forces in eV/Ang:
  0 Pd    0.01460   -0.02370    0.04589
  1 Pd    0.00650   -0.00077    0.00299
  2 Pd   -0.01701    0.01141    0.00210
  3 Pd   -0.00274   -0.00922   -0.03175
  4 Pd    0.07389    0.03270   -0.06120
  5 Pd   -0.03836   -0.06952   -0.05192
  6 Au    0.01647   -0.01874   -0.09491
  7 Au   -0.05470    0.02946   -0.03616
  8 Pd   -0.00627   -0.00610    0.11698
  9 Pd   -0.00278   -0.14310    0.13327
 10 Pd    0.08660    0.01882    0.01213
 11 Pd    0.00102    0.00320    0.07591
 12 Pd    0.02308   -0.00002   -0.12595
 13 Pd   -0.00885    0.00645   -0.13254
 14 Pd   -0.06846   -0.06322   -0.13861
 15 Pd   -0.00701    0.07572   -0.14871
 16 Pd   -0.01942    0.01392    0.01557
 17 Pd    0.08485    0.01290    0.12497
 18 Pd   -0.12509    0.04289    0.07073
 19 Pd   -0.02882    0.09879    0.05289
 20 Au   -0.15916    0.01743    0.01446
 21 Pd   -0.01359   -0.01405    0.04671
 22 Pd   -0.00583   -0.06990    0.02596
 23 Pd    0.00704    0.01759   -0.11182
 24 Pd    0.00577   -0.00653   -0.14416
 25 Pd   -0.10908   -0.03278   -0.16604
 26 Au    0.07905    0.09477   -0.12965
 27 Pd   -0.02249    0.08208    0.00619
 28 Pd    0.02950   -0.05586    0.00961
 29 Pd    0.05675    0.03181    0.08790
 30 Pd   -0.00922   -0.09963    0.05148
 31 Pd   -0.08602    0.01250    0.01704
 32 Pd    0.00302    0.08659   -0.03123
 33 Pd   -0.02637    0.00478   -0.03220
 34 Au    0.00639   -0.05433    0.06332
 35 Pd    0.05414   -0.00047   -0.06166
 36 Pd   -0.01007   -0.02878   -0.06084
 37 Au    0.09411   -0.16731    0.14916
 38 Au   -0.12657    0.11161    0.06866
 39 Au    0.31488    0.02068    0.09006
 40 Au   -0.00141    0.03886    0.23737

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au        |  
 |    |Au        Pd       |  
 |    | Pd Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Pd     Au  |  
 |    Au     Pd Pd Pd  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     2.988223   -0.003731   10.032968    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.995247    2.007273   10.026982    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.016326    1.991212   11.977657    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993143    0.000796   11.990799    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995632   -0.029708   13.968693    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007125    2.013727   13.972793    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008841    1.998921   16.036548    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.986964    0.004472   16.035860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977601   -0.007578   18.042046    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994678    1.981670   18.065755    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.012142    4.014200   10.014244    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993698    6.014794   10.038344    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.005224    6.030348   11.980125    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991552    4.009900   11.974920    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.024295    4.035154   13.977158    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.978281    6.009957   13.957623    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002242    6.021589   16.007275    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.984253    4.010500   16.015150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.984548    4.021973   18.061176    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.963568    6.035890   18.056936    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.963879    4.013564   19.972275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999354   -0.001236   10.032842    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981172    1.982500   10.010405    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.971547    1.992737   11.966454    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983522   -0.011854   11.961418    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986387   -0.005975   13.954723    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.970838    1.974671   13.972100    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985715    1.992746   16.020958    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985414   -0.001125   16.027026    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015866    0.027684   18.038494    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.976881    1.965878   18.035224    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.975444    4.012360   10.015151    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983594    6.040143   10.007715    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.982208    6.031126   11.990952    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.983582    4.023360   11.974642    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.958209    4.011654   13.983494    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997125    6.044677   13.980990    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985904    6.026321   15.999454    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.990030    4.018000   16.030283    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.032535    3.977808   18.123982    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.020569    6.061596   18.124876    ( 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 11:15:37  -125.119325  -1.90
iter:   2 11:16:26  -174.704605  -1.08  -1.77
iter:   3 11:17:20  -122.838331  -1.77  -1.37
iter:   4 11:18:13  -117.631211  -2.23  -1.97
iter:   5 11:19:02  -117.311796  -3.00  -2.44
iter:   6 11:19:56  -117.305454  -3.35  -2.64
iter:   7 11:20:50  -117.228465c -3.96  -2.69
iter:   8 11:21:41  -117.226646c -4.27  -2.91
iter:   9 11:22:33  -117.215433c -4.33  -2.90
iter:  10 11:23:27  -117.207738c -4.59  -3.06
iter:  11 11:24:19  -117.205730c -5.10  -3.22
iter:  12 11:25:10  -117.202456c -4.80  -3.32
iter:  13 11:26:05  -117.203629c -5.49  -3.38
iter:  14 11:26:59  -117.201845c -5.78  -3.62
iter:  15 11:27:48  -117.201359c -5.61  -3.64
iter:  16 11:28:43  -117.201266c -6.04  -3.91
iter:  17 11:29:37  -117.201354c -6.26  -4.02c
iter:  18 11:30:27  -117.201539c -6.56  -4.16c
iter:  19 11:31:20  -117.201124c -6.82  -4.26c
iter:  20 11:32:13  -117.201716c -6.65  -4.14c
iter:  21 11:33:02  -117.201523c -7.10  -4.31c
iter:  22 11:33:54  -117.201471c -7.41c -4.53c

Converged after 22 iterations.

Dipole moment: (-5.583466, 1.269458, 0.010189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -191.261201
Potential:      +21.118072
External:        +0.000000
XC:             +56.915375
Entropy (-ST):   -2.162682
Local:           -2.892376
--------------------------
Free energy:   -118.282811
Extrapolated:  -117.201471

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30467    1.34862
  0   304     -0.29513    1.30602
  0   305     -0.25950    1.13715
  0   306     -0.25273    1.10377

  1   303     -0.28989    1.28209
  1   304     -0.27837    1.22828
  1   305     -0.23653    1.02318
  1   306     -0.19406    0.81306


Fermi level: -0.23190

No gap

Forces in eV/Ang:
  0 Pd    0.04316    0.00578   -0.04180
  1 Pd   -0.01585   -0.02905   -0.06595
  2 Pd   -0.02801    0.01473   -0.01233
  3 Pd   -0.01805    0.02920   -0.05126
  4 Pd   -0.01847    0.03310   -0.02083
  5 Pd   -0.00956    0.00588   -0.00524
  6 Au   -0.06343    0.08133   -0.03026
  7 Au    0.07885   -0.05742   -0.02672
  8 Pd    0.01536    0.03011    0.07274
  9 Pd    0.00777   -0.03666    0.06772
 10 Pd    0.00091   -0.00035   -0.02620
 11 Pd    0.01425    0.02971   -0.04118
 12 Pd   -0.05603   -0.03198   -0.03838
 13 Pd    0.00667   -0.01984    0.00956
 14 Pd   -0.02339   -0.02688    0.00857
 15 Pd    0.02707   -0.01266    0.03080
 16 Pd   -0.02546   -0.03140    0.00724
 17 Pd    0.03253    0.01006    0.09885
 18 Pd   -0.11523   -0.01418   -0.03419
 19 Pd    0.03489    0.04275    0.00758
 20 Au   -0.06823    0.01221    0.00179
 21 Pd   -0.04025   -0.01982   -0.04361
 22 Pd    0.01101    0.00239   -0.01421
 23 Pd    0.03727    0.03779   -0.00815
 24 Pd    0.00706    0.00746    0.02487
 25 Pd    0.01163   -0.00717    0.02604
 26 Au    0.00227   -0.00082    0.03034
 27 Pd    0.01569    0.02429   -0.02728
 28 Pd   -0.02076   -0.02479   -0.06380
 29 Pd    0.00471   -0.01798    0.01700
 30 Pd    0.05381   -0.05589   -0.00479
 31 Pd   -0.00090    0.02542   -0.01658
 32 Pd   -0.01030   -0.01431   -0.03881
 33 Pd    0.04920   -0.05519   -0.02477
 34 Au   -0.01356    0.01183   -0.05688
 35 Pd    0.01569   -0.00159   -0.02418
 36 Pd   -0.01631   -0.00144   -0.02230
 37 Au   -0.00983    0.01216    0.08853
 38 Au    0.02435   -0.00235    0.01049
 39 Au    0.08380    0.01305    0.12203
 40 Au   -0.01173    0.03363    0.14845

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au        |  
 |    |Au        Pd       |  
 |    | Pd Pd     Au Au   |  
 |    |        Pd         |  
 |   Pd     Pd        Au  |  
 |    Au     Pd Pd Pd  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     2.993751   -0.003850   10.031418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993603    2.003894   10.021108    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.014649    1.992191   11.974164    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990870    0.004160   11.982822    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.995636   -0.027180   13.961672    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006101    2.013469   13.968163    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.003105    2.007803   16.032245    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994719   -0.001441   16.033266    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978523   -0.004652   18.054958    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995625    1.972248   18.080187    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.015988    4.014830   10.012419    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995439    6.018328   10.037948    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.000262    6.027535   11.970771    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991998    4.007585   11.970801    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022595    4.032278   13.972546    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980243    6.009680   13.954012    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999774    6.018514   16.007829    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989400    4.011975   16.029799    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967565    4.022060   18.061580    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.964886    6.044726   18.061650    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.949848    4.015627   19.968751    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.994219   -0.004032   10.031083    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982247    1.979502   10.010054    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.974154    1.996744   11.960048    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.984560   -0.011982   11.957881    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984368   -0.008024   13.949930    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.972025    1.974446   13.969938    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986103    1.996593   16.018156    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983781   -0.005462   16.020354    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.018962    0.028290   18.043772    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982713    1.953959   18.036811    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971631    4.015812   10.014663    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982484    6.042148   10.002905    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.986282    6.025684   11.986166    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982155    4.024473   11.966952    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.958301    4.011509   13.977155    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995996    6.045948   13.974710    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.985881    6.024724   16.012248    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.990625    4.020777   16.034137    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.052248    3.977400   18.148280    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.021923    6.069876   18.155766    ( 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 11:35:13  -119.356678  -2.47
iter:   2 11:36:07  -140.524909  -1.60  -2.05
iter:   3 11:36:58  -119.211051  -2.20  -1.58
iter:   4 11:37:48  -117.318483  -2.70  -2.16
iter:   5 11:38:42  -117.240797  -3.50  -2.75
iter:   6 11:39:36  -117.230433c -3.95  -3.00
iter:   7 11:40:26  -117.225781c -4.83  -3.14
iter:   8 11:41:21  -117.223447c -4.63  -3.27
iter:   9 11:42:16  -117.222050c -5.03  -3.37
iter:  10 11:43:04  -117.221269c -5.58  -3.52
iter:  11 11:43:59  -117.220228c -5.40  -3.62
iter:  12 11:44:52  -117.219461c -5.84  -3.88
iter:  13 11:45:41  -117.222378c -5.83  -3.77
iter:  14 11:46:33  -117.219542c -6.12  -3.67
iter:  15 11:47:27  -117.219450c -6.38  -4.10c
iter:  16 11:48:19  -117.219664c -6.71  -4.28c
iter:  17 11:49:10  -117.219738c -6.82  -4.42c
iter:  18 11:50:05  -117.219722c -7.03  -4.49c
iter:  19 11:51:00  -117.219596c -7.36  -4.67c
iter:  20 11:51:50  -117.219625c -7.70c -4.86c

Converged after 20 iterations.

Dipole moment: (-5.296101, 1.537656, 0.005294) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -194.644599
Potential:      +23.964977
External:        +0.000000
XC:             +57.424597
Entropy (-ST):   -2.162000
Local:           -2.883600
--------------------------
Free energy:   -118.300626
Extrapolated:  -117.219625

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.30930    1.35309
  0   304     -0.29615    1.29427
  0   305     -0.26376    1.14035
  0   306     -0.25604    1.10230

  1   303     -0.29356    1.28237
  1   304     -0.28266    1.23147
  1   305     -0.24082    1.02654
  1   306     -0.19770    0.81320


Fermi level: -0.23551

No gap

Forces in eV/Ang:
  0 Pd    0.01272    0.00703   -0.06367
  1 Pd   -0.00705   -0.00658   -0.07084
  2 Pd   -0.02417    0.02133   -0.01640
  3 Pd    0.00736    0.00010    0.00172
  4 Pd    0.00716    0.00116    0.01640
  5 Pd   -0.00220    0.00936    0.02913
  6 Au    0.04837   -0.03115    0.01677
  7 Au   -0.03324    0.03580   -0.00436
  8 Pd    0.03218    0.03012   -0.01332
  9 Pd    0.00329   -0.00513   -0.00802
 10 Pd   -0.00511   -0.00712   -0.04743
 11 Pd    0.00773    0.00945   -0.05500
 12 Pd   -0.01418   -0.01862    0.00955
 13 Pd   -0.00930   -0.00633    0.01598
 14 Pd    0.00233    0.01121    0.02050
 15 Pd    0.00574   -0.02482    0.02994
 16 Pd   -0.01696    0.00972    0.02246
 17 Pd    0.01835   -0.00966    0.07011
 18 Pd   -0.04861   -0.00697   -0.00783
 19 Pd    0.01398   -0.00141    0.02133
 20 Au   -0.04807    0.01730   -0.02032
 21 Pd   -0.01305   -0.00823   -0.04778
 22 Pd    0.00769    0.00376   -0.03717
 23 Pd    0.02156    0.00158    0.00689
 24 Pd   -0.01065    0.00966    0.01199
 25 Pd    0.01464   -0.00451    0.01768
 26 Au   -0.02974    0.00861    0.02183
 27 Pd    0.00695    0.01854    0.01807
 28 Pd    0.00538   -0.03042   -0.00952
 29 Pd    0.00410   -0.00476    0.00982
 30 Pd    0.03057   -0.03721   -0.01289
 31 Pd    0.00223    0.00946   -0.05325
 32 Pd   -0.00834   -0.00848   -0.05858
 33 Pd    0.01291   -0.00456   -0.00545
 34 Au    0.00792   -0.01028   -0.03340
 35 Pd    0.01294    0.01343    0.02961
 36 Pd   -0.01758   -0.02169    0.01187
 37 Au    0.03815   -0.02233    0.04049
 38 Au   -0.03447    0.02808   -0.00035
 39 Au    0.01275   -0.01132    0.08561
 40 Au   -0.00428    0.03608    0.06594

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998691   -0.003180   10.022578    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.991788    2.001165   10.008394    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010873    1.995522   11.969135    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.990687    0.005930   11.978132    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997475   -0.026226   13.958634    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005303    2.014379   13.968453    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.007796    2.007692   16.032198    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993409    0.000971   16.031498    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983367    0.001055   18.061435    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996621    1.964645   18.089046    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.018662    4.014370   10.005011    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997511    6.021586   10.031381    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996188    6.023699   11.965439    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990750    4.005441   11.969020    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022492    4.032550   13.971023    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981647    6.006328   13.953776    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996213    6.018539   16.011273    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995250    4.011448   16.048852    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.950262    4.021738   18.062317    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.966564    6.050592   18.068695    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.933207    4.019472   19.962468    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989457   -0.006880   10.024453    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983856    1.977246   10.004936    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.977986    1.998908   11.955639    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983628   -0.011024   11.955359    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984203   -0.010208   13.947052    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.968612    1.975471   13.969852    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986773    2.001659   16.019467    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983998   -0.012704   16.015759    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.022141    0.028947   18.049201    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.990069    1.940234   18.036564    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.968567    4.019185   10.007187    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980718    6.043337    9.991741    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989671    6.022550   11.982142    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982618    4.023488   11.957589    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.959523    4.013409   13.976821    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993147    6.044028   13.971754    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.991813    6.019562   16.025732    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.985115    4.027448   16.037088    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.068116    3.974766   18.177391    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.023071    6.081161   18.186733    ( 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 11:53:09  -117.950165  -2.55
iter:   2 11:54:04  -120.416361  -2.32  -2.26
iter:   3 11:54:59  -118.268801  -2.58  -2.00
iter:   4 11:55:51  -117.258174  -3.40  -2.26
iter:   5 11:56:43  -117.239664  -4.05  -3.04
iter:   6 11:57:38  -117.235517c -4.44  -3.16
iter:   7 11:58:33  -117.230553c -4.93  -3.29
iter:   8 11:59:24  -117.231224c -5.19  -3.45
iter:   9 12:00:21  -117.229533c -5.55  -3.53
iter:  10 12:01:17  -117.230278c -5.90  -3.65
iter:  11 12:02:06  -117.229868c -5.63  -3.73
iter:  12 12:03:01  -117.229749c -6.37  -3.91
iter:  13 12:03:57  -117.229896c -6.19  -3.99
iter:  14 12:04:49  -117.229503c -6.43  -4.17c
iter:  15 12:05:37  -117.229878c -6.72  -4.23c
iter:  16 12:06:31  -117.229598c -6.90  -4.22c
iter:  17 12:07:25  -117.229597c -7.12  -4.39c
iter:  18 12:08:12  -117.229559c -7.33  -4.45c
iter:  19 12:09:06  -117.229451c -7.23  -4.56c
iter:  20 12:10:00  -117.229535c -7.81c -4.76c

Converged after 20 iterations.

Dipole moment: (-5.052590, 1.500026, 0.000427) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -198.318231
Potential:      +27.005584
External:        +0.000000
XC:             +58.058868
Entropy (-ST):   -2.161610
Local:           -2.894951
--------------------------
Free energy:   -118.310340
Extrapolated:  -117.229535

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31495    1.36091
  0   304     -0.29823    1.28613
  0   305     -0.26905    1.14735
  0   306     -0.25933    1.09949

  1   303     -0.29778    1.28405
  1   304     -0.28864    1.24149
  1   305     -0.24660    1.03615
  1   306     -0.20094    0.81019


Fermi level: -0.23936

No gap

Forces in eV/Ang:
  0 Pd   -0.01244   -0.00214   -0.02898
  1 Pd    0.00774    0.01011   -0.02376
  2 Pd    0.00363   -0.00577   -0.00782
  3 Pd    0.00478   -0.00755    0.01841
  4 Pd   -0.00780   -0.01690    0.00948
  5 Pd    0.01725    0.02286    0.01717
  6 Au   -0.00152   -0.00076    0.00780
  7 Au    0.01812   -0.01630    0.00645
  8 Pd    0.02542   -0.00476   -0.03580
  9 Pd    0.01544    0.03609   -0.02491
 10 Pd   -0.00403   -0.00109   -0.04215
 11 Pd   -0.00673   -0.01052   -0.02783
 12 Pd    0.01513    0.01608    0.01131
 13 Pd    0.00330   -0.00209   -0.00771
 14 Pd    0.00300    0.00990    0.05146
 15 Pd    0.00537   -0.01296    0.04660
 16 Pd    0.00485    0.00885    0.02985
 17 Pd   -0.00382    0.00245    0.02489
 18 Pd   -0.00689   -0.00283   -0.00833
 19 Pd    0.00236   -0.01055   -0.00554
 20 Au   -0.03102    0.00689   -0.00761
 21 Pd    0.00901    0.00763   -0.02615
 22 Pd   -0.00294    0.00073   -0.04260
 23 Pd   -0.02131   -0.00882   -0.00441
 24 Pd    0.00306   -0.00399   -0.01166
 25 Pd   -0.00011   -0.00817    0.03738
 26 Au   -0.00074    0.01202    0.03192
 27 Pd    0.00871   -0.00801    0.04684
 28 Pd    0.01319   -0.00099    0.02049
 29 Pd   -0.01575    0.00074   -0.01736
 30 Pd    0.00257    0.00719   -0.03004
 31 Pd    0.00114   -0.00875   -0.03915
 32 Pd    0.00117   -0.00121   -0.03058
 33 Pd   -0.01523    0.01312   -0.00519
 34 Au    0.00202   -0.00590   -0.01308
 35 Pd   -0.00685    0.00964    0.03331
 36 Pd    0.00158   -0.01858    0.01176
 37 Au   -0.01939    0.02142    0.01342
 38 Au    0.00081   -0.02206    0.01461
 39 Au   -0.01270   -0.02669    0.03769
 40 Au    0.00729    0.02355    0.00041

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.998805   -0.003333   10.016809    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992176    2.001473   10.001942    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.009979    1.995859   11.967054    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.991050    0.005642   11.978692    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.997169   -0.027441   13.958741    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006832    2.016967   13.970414    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008180    2.008189   16.032291    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.995664   -0.000750   16.031359    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.987664    0.002078   18.059816    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998736    1.966217   18.089221    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.019156    4.014211    9.998050    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.997321    6.021370   10.026416    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.996608    6.024384   11.964679    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990869    4.004561   11.967221    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.022125    4.033140   13.976289    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982870    6.004311   13.958984    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995583    6.019382   16.015805    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.996910    4.011767   16.057739    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.943806    4.021379   18.061407    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.967510    6.051490   18.069870    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.924370    4.021371   19.960416    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.989006   -0.006872   10.019528    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983951    1.976565    9.998645    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.976816    1.998827   11.953610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.983860   -0.011194   11.953042    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983746   -0.011892   13.950429    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.968197    1.977746   13.973382    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.988038    2.002569   16.025124    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.985581   -0.015005   16.016588    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.021271    0.029083   18.048928    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.992524    1.937067   18.033102    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.967639    4.019204   10.000669    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980369    6.043692    9.984977    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.989004    6.022875   11.980274    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982882    4.022326   11.953821    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.959577    4.014980   13.980300    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.992418    6.041092   13.972090    ( 0.0000,  0.0000,  0.0000)
  37 Au     6.991352    6.020104   16.032057    ( 0.0000,  0.0000,  0.0000)
  38 Au     0.983449    4.026909   16.039893    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.072487    3.971333   18.189731    ( 0.0000,  0.0000,  0.0000)
  40 Au     1.023940    6.086889   18.196046    ( 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 12:11:15  -117.866360  -3.02
iter:   2 12:12:01  -126.915149  -2.02  -2.26
iter:   3 12:12:54  -117.894712  -2.54  -1.76
iter:   4 12:13:48  -117.303675  -3.18  -2.41
iter:   5 12:14:36  -117.242616  -3.95  -2.89
iter:   6 12:15:29  -117.241599c -4.69  -3.27
iter:   7 12:16:23  -117.236051c -5.15  -3.35
iter:   8 12:17:11  -117.233016c -5.09  -3.57
iter:   9 12:18:02  -117.232973c -5.78  -3.73
iter:  10 12:18:57  -117.233007c -6.09  -3.82
iter:  11 12:19:46  -117.233368c -6.17  -3.94
iter:  12 12:20:39  -117.233795c -6.36  -4.14c
iter:  13 12:21:32  -117.232735c -6.30  -4.12c
iter:  14 12:22:24  -117.233473c -6.63  -3.98
iter:  15 12:23:15  -117.233317c -7.14  -4.32c
iter:  16 12:24:09  -117.233272c -7.52c -4.52c

Converged after 16 iterations.

Dipole moment: (-5.008863, 1.795681, 0.001957) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.901282
Potential:      +28.291159
External:        +0.000000
XC:             +58.350686
Entropy (-ST):   -2.161830
Local:           -2.892920
--------------------------
Free energy:   -118.314187
Extrapolated:  -117.233272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.31836    1.36694
  0   304     -0.30066    1.28797
  0   305     -0.27188    1.15131
  0   306     -0.26134    1.09943

  1   303     -0.30050    1.28723
  1   304     -0.29214    1.24845
  1   305     -0.24993    1.04268
  1   306     -0.20278    0.80932


Fermi level: -0.24139

No gap

Forces in eV/Ang:
  0 Pd   -0.00679   -0.00231   -0.01408
  1 Pd    0.00353    0.00342   -0.00708
  2 Pd    0.01230   -0.00747   -0.00115
  3 Pd    0.00058   -0.00375    0.00779
  4 Pd   -0.00544   -0.00911    0.00663
  5 Pd    0.01042    0.01267    0.01017
  6 Au    0.01815   -0.01328   -0.00051
  7 Au   -0.00446    0.01290   -0.00191
  8 Pd    0.02123   -0.00160   -0.02261
  9 Pd    0.00277    0.02493   -0.02330
 10 Pd   -0.00492    0.00253   -0.02467
 11 Pd   -0.00813   -0.00668   -0.01687
 12 Pd    0.01619    0.00114    0.00666
 13 Pd   -0.00438    0.00703   -0.00178
 14 Pd    0.01277    0.01181    0.01612
 15 Pd   -0.00660   -0.01278    0.01339
 16 Pd    0.00013   -0.00092    0.01437
 17 Pd   -0.00726    0.00003   -0.00021
 18 Pd    0.00205    0.00121   -0.00038
 19 Pd   -0.00254   -0.01327    0.00495
 20 Au   -0.02224    0.00406    0.00020
 21 Pd    0.00632    0.00700   -0.01664
 22 Pd   -0.00554    0.00103   -0.03137
 23 Pd   -0.00829   -0.01041    0.00452
 24 Pd   -0.00350    0.00189    0.00028
 25 Pd    0.01499    0.00738    0.01113
 26 Au   -0.00815   -0.01109   -0.00551
 27 Pd   -0.00021   -0.01300    0.01880
 28 Pd    0.00666    0.00186    0.00922
 29 Pd   -0.01305    0.00619    0.00177
 30 Pd    0.00198    0.00559   -0.00580
 31 Pd    0.00503   -0.00750   -0.02493
 32 Pd    0.00289   -0.00418   -0.01290
 33 Pd   -0.01173    0.00667   -0.00399
 34 Au    0.00040    0.00160   -0.00735
 35 Pd   -0.00961    0.00241    0.01062
 36 Pd    0.00282   -0.00544    0.00487
 37 Au    0.00791   -0.00290    0.00414
 38 Au   -0.00660    0.00580    0.02032
 39 Au   -0.00998   -0.00888    0.01763
 40 Au    0.00407    0.00587   -0.01819

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.581    19.581   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.453    97.453   1.3% ||
Hamiltonian:                                17.209     0.082   0.0% |
 Atomic:                                     5.408     4.346   0.1% |
  XC Correction:                             1.063     1.063   0.0% |
 Calculate atomic Hamiltonians:              7.481     7.481   0.1% |
 Communicate:                                0.045     0.045   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 4.120     4.120   0.1% |
LCAO initialization:                       122.925     0.632   0.0% |
 LCAO eigensolver:                          10.234     0.002   0.0% |
  Calculate projections:                     0.065     0.065   0.0% |
  DenseAtomicCorrection:                     0.079     0.079   0.0% |
  Distribute overlap matrix:                 0.022     0.022   0.0% |
  Orbital Layouts:                           0.501     0.501   0.0% |
  Potential matrix:                          9.515     9.515   0.1% |
  Sum over cells:                            0.049     0.049   0.0% |
 LCAO to grid:                             109.856   109.856   1.5% ||
 Set positions (LCAO WFS):                   2.203     0.473   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.240     1.240   0.0% |
  ST tci:                                    0.390     0.390   0.0% |
  mktci:                                     0.097     0.097   0.0% |
PWDescriptor:                                1.277     1.277   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                                7089.517   243.819   3.3% ||
 Davidson:                                5907.033  1031.113  13.9% |-----|
  Apply H:                                 672.943   657.882   8.9% |---|
   HMM T:                                   15.060    15.060   0.2% |
  Subspace diag:                          1090.927     0.049   0.0% |
   calc_h_matrix:                          846.355   165.146   2.2% ||
    Apply H:                               681.210   665.476   9.0% |---|
     HMM T:                                 15.734    15.734   0.2% |
   diagonalize:                             20.319    20.319   0.3% |
   rotate_psi:                             224.204   224.204   3.0% ||
  calc. matrices:                         2265.708   975.023  13.2% |----|
   Apply H:                               1290.684  1264.667  17.1% |------|
    HMM T:                                  26.017    26.017   0.4% |
  diagonalize:                             461.461   461.461   6.2% |-|
  rotate_psi:                              384.882   384.882   5.2% |-|
 Density:                                  554.468     0.009   0.0% |
  Atomic density matrices:                   1.660     1.660   0.0% |
  Mix:                                     188.551   188.551   2.5% ||
  Multipole moments:                         0.145     0.145   0.0% |
  Pseudo density:                          364.102   364.094   4.9% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              363.386     1.962   0.0% |
  Atomic:                                  135.518   116.437   1.6% ||
   XC Correction:                           19.081    19.081   0.3% |
  Calculate atomic Hamiltonians:           136.769   136.769   1.8% ||
  Communicate:                               0.320     0.320   0.0% |
  Poisson:                                   1.387     1.387   0.0% |
  XC 3D grid:                               87.429    87.429   1.2% |
 Orthonormalize:                            20.811     0.003   0.0% |
  calc_s_matrix:                             3.747     3.747   0.1% |
  inverse-cholesky:                          0.374     0.374   0.0% |
  projections:                              11.936    11.936   0.2% |
  rotate_psi_s:                              4.750     4.750   0.1% |
Set symmetry:                                0.005     0.005   0.0% |
Other:                                      47.806    47.806   0.6% |
-------------------------------------------------------------------
Total:                                              7395.815 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:24:24 2023
