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

User:   lacmarco@node055.cluster
Date:   Mon Mar 27 11:31:22 2023
Arch:   x86_64
Pid:    67956
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.62 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 41
Number of atomic orbitals: 468
Number of bands in calculation: 374
Number of valence electrons: 616
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuAu      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    AuAu      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Au      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 Au     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 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 Au     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 Au     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 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:33:27  -152.353975
iter:   2 11:34:11  -144.366159  -1.28  -1.20
iter:   3 11:34:55  -153.780483  -1.47  -1.26
iter:   4 11:35:39  -141.036677  -1.38  -1.23
iter:   5 11:36:22  -132.407077  -0.54  -1.30
iter:   6 11:37:00  -125.065590  -1.60  -1.68
iter:   7 11:37:42  -119.905831  -1.88  -1.80
iter:   8 11:38:26  -118.512039  -2.14  -1.84
iter:   9 11:39:10  -119.068535  -2.26  -1.96
iter:  10 11:39:50  -117.960174  -2.66  -2.02
iter:  11 11:40:31  -117.824394  -2.94  -2.15
iter:  12 11:41:14  -117.748873c -2.85  -2.22
iter:  13 11:41:59  -117.626998c -3.34  -2.26
iter:  14 11:42:43  -117.549107c -3.09  -2.33
iter:  15 11:43:28  -117.533923c -3.42  -2.39
iter:  16 11:44:12  -117.661195c -3.71  -2.48
iter:  17 11:44:56  -117.497964c -3.71  -2.38
iter:  18 11:45:38  -117.495702c -3.79  -2.60
iter:  19 11:46:20  -117.494651c -4.08  -2.68
iter:  20 11:47:00  -117.492510c -4.17  -2.75
iter:  21 11:47:44  -117.489716c -4.40  -2.84
iter:  22 11:48:28  -117.481840c -4.04  -2.92
iter:  23 11:49:05  -117.511382c -4.52  -3.22
iter:  24 11:49:45  -117.475544c -4.67  -2.90
iter:  25 11:50:28  -117.475161c -5.32  -3.66
iter:  26 11:51:13  -117.475015c -6.05  -3.84
iter:  27 11:51:57  -117.474823c -6.10  -3.95
iter:  28 11:52:41  -117.474731c -6.10  -4.07c
iter:  29 11:53:26  -117.474712c -6.86  -4.23c
iter:  30 11:54:10  -117.474823c -7.15  -4.28c
iter:  31 11:54:52  -117.474818c -6.92  -4.22c
iter:  32 11:55:33  -117.474913c -7.29  -4.52c
iter:  33 11:56:17  -117.474909c -7.85c -4.63c

Converged after 33 iterations.

Dipole moment: (-3.827317, -0.140580, 0.225839) |e|*Ang

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

Kinetic:       -190.727020
Potential:      +17.492696
External:        +0.000000
XC:             +59.989449
Entropy (-ST):   -2.333546
Local:           -3.063260
--------------------------
Free energy:   -118.641682
Extrapolated:  -117.474909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27396    1.34294
  0   307     -0.25388    1.25151
  0   308     -0.22151    1.09488
  0   309     -0.19654    0.97031

  1   306     -0.22664    1.12023
  1   307     -0.20935    1.03436
  1   308     -0.20209    0.99807
  1   309     -0.18879    0.93168


Fermi level: -0.20248

No gap

Forces in eV/Ang:
  0 Pd   -0.14642    0.00372    0.10013
  1 Pd   -0.09798    0.11536   -0.10718
  2 Pd   -0.01238   -0.15498   -0.19595
  3 Au   -0.38716   -0.16276    0.04265
  4 Pd   -0.12106   -0.13552    0.01110
  5 Pd    0.01723    0.13698    0.19057
  6 Pd   -0.02376   -0.02654    0.31305
  7 Au   -0.00288    0.01798    0.20982
  8 Pd   -0.02841    0.07775   -0.04285
  9 Pd    0.00129    0.15281    0.19603
 10 Au    0.00604   -0.00632   -0.33388
 11 Pd    0.02672   -0.12005    0.02698
 12 Pd   -0.12033    0.15211   -0.04953
 13 Pd    0.13773    0.10910   -0.10940
 14 Au    0.20319    0.18155   -0.01304
 15 Pd    0.12592   -0.14430    0.01536
 16 Pd    0.00861    0.02616    0.04326
 17 Pd    0.12081   -0.01494    0.13094
 18 Pd    0.12563   -0.08617    0.14905
 19 Pd    0.00472   -0.16209    0.18258
 20 Pd    0.00228   -0.00275   -1.11742
 21 Au    0.19168   -0.18212   -0.63583
 22 Pd    0.11497   -0.01915   -0.02606
 23 Au    0.01010    0.38850   -0.10475
 24 Pd    0.29110   -0.23138   -0.08720
 25 Pd    0.13920   -0.26774    0.12466
 26 Au   -0.01282   -0.18194    0.19916
 27 Pd    0.01539    0.08597    0.20819
 28 Pd    0.00601    0.03889    0.06306
 29 Pd    0.02463    0.07590   -0.07415
 30 Pd   -0.00261    0.02082   -0.21393
 31 Pd   -0.01246    0.13992    0.09638
 32 Pd   -0.02143    0.02005    0.12780
 33 Pd    0.13023   -0.27924    0.07968
 34 Pd   -0.13967    0.23118   -0.16552
 35 Pd   -0.16667    0.26793    0.14048
 36 Pd   -0.15207    0.14885    0.00103
 37 Pd   -0.00562   -0.09764   -0.06854
 38 Pd   -0.11939   -0.04850    0.26748
 39 Pd   -0.11368   -0.07522    0.12548
 40 Au   -0.00516    0.00765    0.30676

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973567    0.000372   10.010013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983859    2.016983    9.989282    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986972    1.989949   11.985853    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.954941   -0.016276   12.009712    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976104   -0.013552   14.012005    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995380    2.019145   14.029952    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985833    2.002793   16.047648    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993369    0.001798   16.037325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985369    0.007775   18.017505    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993786    2.020729   18.041394    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988814    4.010263    9.966612    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.996329    6.004338   10.002698    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976177    6.031554   12.000494    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007431    4.021805   11.994508    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.008529    4.029050   14.009592    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006249    6.001913   14.012431    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.989071    6.018958   16.020668    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005738    4.009401   16.029437    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.000772    4.002278   18.036695    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994130    6.000134   18.040048    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993885    4.010620   19.915496    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.018272   -0.018212    9.936417    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.994259    2.003533    9.997394    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.000115    2.044297   11.994973    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.011872   -0.023138   11.996728    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.013025   -0.026774   14.023361    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981480    1.987253   14.030812    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000644    2.014044   16.037162    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983363    0.003889   16.022649    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001568    0.007590   18.014376    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982501    2.007529   18.000398    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997859    4.024887   10.009638    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980619    6.018348   10.012780    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012128    5.988419   12.013416    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.968795    4.034013   11.988896    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982438    4.037688   14.024943    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.967555    6.031228   14.010998    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.998543    6.006579   16.009489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970822    4.006045   16.043091    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.987737    4.003373   18.034339    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982245    6.017108   18.052467    ( 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 11:57:25  -131.011274  -1.51
iter:   2 11:58:06  -213.211995  -0.72  -1.66
iter:   3 11:58:50  -127.638358  -1.35  -1.22
iter:   4 11:59:31  -119.755813  -1.92  -1.82
iter:   5 12:00:15  -118.492637  -2.51  -2.22
iter:   6 12:01:00  -118.273801  -3.44  -2.34
iter:   7 12:01:44  -118.022589  -2.63  -2.45
iter:   8 12:02:28  -117.822565  -3.50  -2.41
iter:   9 12:03:12  -117.713828  -3.48  -2.66
iter:  10 12:03:57  -117.712071c -3.95  -2.87
iter:  11 12:04:42  -117.736360c -4.18  -2.96
iter:  12 12:05:27  -117.701242c -4.47  -2.82
iter:  13 12:06:12  -117.696589c -4.94  -3.09
iter:  14 12:06:57  -117.694743c -4.74  -3.21
iter:  15 12:07:42  -117.694878c -5.02  -3.35
iter:  16 12:08:26  -117.695589c -5.30  -3.50
iter:  17 12:09:11  -117.695091c -5.41  -3.50
iter:  18 12:09:57  -117.705597c -5.02  -3.56
iter:  19 12:10:41  -117.694413c -5.53  -3.19
iter:  20 12:11:26  -117.694385c -6.17  -3.99
iter:  21 12:12:11  -117.694399c -6.43  -4.03c
iter:  22 12:12:57  -117.694337c -6.52  -4.10c
iter:  23 12:13:42  -117.694330c -6.69  -4.21c
iter:  24 12:14:27  -117.694219c -6.72  -4.30c
iter:  25 12:15:12  -117.694292c -7.36  -4.29c
iter:  26 12:15:58  -117.694255c -7.25  -4.48c
iter:  27 12:16:43  -117.694286c -7.42c -4.58c

Converged after 27 iterations.

Dipole moment: (-3.657172, 3.361510, 0.225844) |e|*Ang

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

Kinetic:       -192.920109
Potential:      +19.113388
External:        +0.000000
XC:             +60.372798
Entropy (-ST):   -2.343920
Local:           -3.088403
--------------------------
Free energy:   -118.866246
Extrapolated:  -117.694286

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27768    1.34141
  0   307     -0.25609    1.24276
  0   308     -0.22533    1.09367
  0   309     -0.20140    0.97428

  1   306     -0.23403    1.13654
  1   307     -0.21129    1.02374
  1   308     -0.19912    0.96290
  1   309     -0.18856    0.91030


Fermi level: -0.20655

No gap

Forces in eV/Ang:
  0 Pd   -0.07019   -0.01832   -0.08743
  1 Pd    0.01289   -0.01889   -0.03814
  2 Pd   -0.04960    0.12862    0.01291
  3 Au    0.25083    0.04466   -0.03351
  4 Pd    0.01980   -0.03121    0.14946
  5 Pd    0.03087   -0.04238    0.05881
  6 Pd    0.02661    0.05343    0.05652
  7 Au    0.00769   -0.00806    0.06742
  8 Pd   -0.02769    0.00315    0.03812
  9 Pd    0.00654   -0.11176    0.04396
 10 Au   -0.01107    0.02813   -0.16955
 11 Pd    0.03320   -0.02574    0.00209
 12 Pd   -0.03869   -0.14648   -0.04205
 13 Pd   -0.11732    0.03405   -0.08068
 14 Au   -0.09712   -0.02841   -0.02876
 15 Pd    0.01632    0.04542    0.04720
 16 Pd   -0.04096   -0.02195    0.08468
 17 Pd   -0.00597   -0.00361    0.11437
 18 Pd   -0.11898    0.00170   -0.01087
 19 Pd    0.00853    0.09198   -0.00757
 20 Pd    0.00747    0.00462   -0.48627
 21 Au    0.00625   -0.02581   -0.14394
 22 Pd    0.02573   -0.01976   -0.01538
 23 Au   -0.01175   -0.21564   -0.02404
 24 Pd   -0.13210    0.04536   -0.05778
 25 Pd   -0.05762    0.01295   -0.09386
 26 Au    0.00624    0.10366   -0.03060
 27 Pd   -0.03938    0.01426    0.04317
 28 Pd   -0.00072   -0.09065    0.11609
 29 Pd    0.02625    0.00199   -0.02303
 30 Pd   -0.01119    0.00907   -0.03973
 31 Pd   -0.00182    0.10512   -0.09355
 32 Pd    0.00599   -0.01657   -0.03286
 33 Pd   -0.02515    0.12756   -0.04126
 34 Pd    0.13725   -0.00813    0.05251
 35 Pd    0.04736   -0.01497    0.11533
 36 Pd    0.01543   -0.05401    0.09849
 37 Pd    0.03547   -0.01037    0.13641
 38 Pd    0.02517    0.05301    0.09693
 39 Pd    0.12254    0.00719    0.03613
 40 Au   -0.00877    0.00017    0.17942

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.962249   -0.001557   10.002820    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982886    2.017720    9.982457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.981201    2.000344   11.982488    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.973136   -0.015329   12.007060    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975328   -0.020305   14.028757    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999205    2.017821   14.041093    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988186    2.008035   16.061532    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994146    0.001348   16.049887    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.981621    0.010023   18.020661    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994539    2.012140   18.051032    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987741    4.013211    9.939756    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000642    5.998566   10.003588    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.968970    6.019120   11.994647    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.997861    4.028226   11.982938    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.002786    4.030354   14.006102    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.011127    6.003394   14.018010    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984765    6.017177   16.031063    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008032    4.008638   16.045247    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990724    4.000360   18.039140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995186    6.006314   18.043676    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994765    4.011063   19.834570    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.023646   -0.025509    9.905006    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.999907    2.000886    9.995061    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999066    2.030015   11.989762    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.004421   -0.023792   11.988225    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010073   -0.031890   14.016058    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981855    1.994236   14.032305    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996678    2.017718   16.047010    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983430   -0.005157   16.036990    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.005064    0.009664   18.010025    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981202    2.009038   17.990789    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997354    4.039898   10.001678    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.980756    6.017012   10.012280    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012537    5.995659   12.010814    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980515    4.038767   11.990640    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983587    4.042586   14.041093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.965540    6.028911   14.021883    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002317    6.003049   16.022855    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970680    4.010705   16.060315    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.998471    4.002328   18.041389    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981152    6.017313   18.079748    ( 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 12:17:51  -125.729598  -1.93
iter:   2 12:18:37  -183.086496  -1.02  -1.79
iter:   3 12:19:21  -124.439315  -1.65  -1.32
iter:   4 12:20:06  -118.711524  -2.17  -1.94
iter:   5 12:20:51  -117.981683  -2.85  -2.38
iter:   6 12:21:34  -117.948202  -3.76  -2.62
iter:   7 12:22:17  -117.818283c -3.19  -2.65
iter:   8 12:23:02  -117.781526c -4.37  -2.77
iter:   9 12:23:47  -117.769872c -4.22  -2.92
iter:  10 12:24:31  -117.762593c -4.32  -3.07
iter:  11 12:25:10  -117.759414c -4.79  -3.22
iter:  12 12:25:49  -117.758482c -5.19  -3.37
iter:  13 12:26:31  -117.759142c -5.03  -3.52
iter:  14 12:27:13  -117.759618c -5.56  -3.43
iter:  15 12:27:57  -117.758193c -5.67  -3.61
iter:  16 12:28:42  -117.757948c -6.04  -3.64
iter:  17 12:29:27  -117.757743c -5.82  -3.77
iter:  18 12:30:11  -117.757712c -6.00  -4.00c
iter:  19 12:30:55  -117.757638c -6.47  -4.05c
iter:  20 12:31:40  -117.757302c -6.31  -4.06c
iter:  21 12:32:21  -117.757509c -6.73  -4.09c
iter:  22 12:33:02  -117.757291c -6.88  -4.21c
iter:  23 12:33:45  -117.757308c -7.31  -4.54c
iter:  24 12:34:28  -117.757335c -7.59c -4.67c

Converged after 24 iterations.

Dipole moment: (-3.444385, 4.541205, 0.218696) |e|*Ang

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

Kinetic:       -195.254186
Potential:      +21.004613
External:        +0.000000
XC:             +60.732139
Entropy (-ST):   -2.342351
Local:           -3.068725
--------------------------
Free energy:   -118.928510
Extrapolated:  -117.757335

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28437    1.34041
  0   307     -0.26272    1.24143
  0   308     -0.23050    1.08497
  0   309     -0.20885    0.97697

  1   306     -0.24250    1.14418
  1   307     -0.21534    1.00939
  1   308     -0.19980    0.93182
  1   309     -0.19222    0.89419


Fermi level: -0.21346

No gap

Forces in eV/Ang:
  0 Pd    0.00946   -0.02216   -0.00607
  1 Pd    0.01468   -0.02942   -0.01241
  2 Pd    0.02995    0.00237    0.02117
  3 Au   -0.01105    0.03055   -0.05784
  4 Pd    0.02254    0.01060    0.00372
  5 Pd   -0.00570   -0.00786   -0.00211
  6 Pd    0.01001    0.03047   -0.03660
  7 Au    0.00902   -0.02068   -0.00132
  8 Pd   -0.02499   -0.00830    0.07356
  9 Pd    0.00600   -0.19759   -0.04653
 10 Au   -0.01666    0.00716   -0.13583
 11 Pd   -0.00098    0.03180   -0.02024
 12 Pd    0.03887    0.02608   -0.01247
 13 Pd   -0.01310   -0.04032    0.00000
 14 Au    0.00551   -0.02636    0.07941
 15 Pd   -0.03812    0.01164    0.03840
 16 Pd   -0.01197   -0.04191    0.06856
 17 Pd   -0.05045    0.01589    0.05648
 18 Pd   -0.17897    0.01866   -0.06598
 19 Pd    0.00008    0.18072   -0.08947
 20 Pd    0.00279    0.00744   -0.04572
 21 Au   -0.01587    0.00582   -0.09949
 22 Pd   -0.01753    0.01767   -0.01816
 23 Au    0.00554   -0.00412   -0.03769
 24 Pd   -0.04198    0.04019    0.02021
 25 Pd    0.01165    0.04505    0.03077
 26 Au   -0.01976    0.00935    0.02129
 27 Pd    0.00544   -0.02686   -0.02602
 28 Pd   -0.02376   -0.02068    0.01311
 29 Pd    0.02920   -0.00495    0.03841
 30 Pd   -0.01387   -0.01733    0.03372
 31 Pd    0.02802    0.01877   -0.01197
 32 Pd    0.00654   -0.02847   -0.06103
 33 Pd    0.00039    0.02923   -0.02019
 34 Pd   -0.02481   -0.05700    0.00480
 35 Pd    0.02295   -0.05797   -0.01947
 36 Pd    0.01305   -0.01811    0.04770
 37 Pd    0.01919    0.02997    0.10519
 38 Pd    0.04008    0.03860    0.02772
 39 Pd    0.18720    0.00895   -0.02863
 40 Au    0.00099    0.01329    0.15686

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.958241   -0.005030   10.000277    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983622    2.015167    9.977591    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.982843    2.003123   11.982413    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.975151   -0.012409   11.999110    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976948   -0.022450   14.035300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999986    2.017441   14.046322    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.990108    2.013564   16.064337    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.995546   -0.001294   16.055876    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.976884    0.010390   18.030785    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995579    1.985207   18.050130    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985291    4.015122    9.910265    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002271    5.999585   10.001551    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.970372    6.019199   11.990581    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993876    4.026270   11.977936    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.003052    4.028919   14.014831    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009032    6.004252   14.024999    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.981776    6.011429   16.043823    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.003409    4.010263   16.059107    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.965417    4.001358   18.032824    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995611    6.030172   18.035067    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995451    4.012143   19.790968    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.025076   -0.028826    9.876096    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.000614    2.002031    9.991714    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999475    2.027483   11.982283    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.998748   -0.020765   11.987060    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011606   -0.030130   14.018348    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.979379    1.996468   14.037126    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996074    2.016305   16.048883    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.980486   -0.010703   16.044278    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.010215    0.010381   18.012756    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978957    2.007543   17.989934    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000632    4.048756    9.998083    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981465    6.013080   10.005372    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013769    5.999733   12.007956    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980441    4.035070   11.990555    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.985584    4.039110   14.045508    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.965266    6.026968   14.031834    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.006056    6.004816   16.040436    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974766    4.016883   16.072115    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025163    4.002492   18.041271    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980847    6.019134   18.111846    ( 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 12:35:31  -121.897263  -2.17
iter:   2 12:36:16  -160.683526  -1.30  -1.92
iter:   3 12:37:01  -122.082713  -1.94  -1.43
iter:   4 12:37:46  -118.066708  -2.37  -2.03
iter:   5 12:38:30  -117.844156  -3.18  -2.56
iter:   6 12:39:14  -117.834726c -3.86  -2.82
iter:   7 12:39:57  -117.801843c -4.12  -2.88
iter:   8 12:40:42  -117.796315c -4.38  -3.07
iter:   9 12:41:26  -117.793549c -4.56  -3.11
iter:  10 12:42:11  -117.789553c -4.73  -3.23
iter:  11 12:42:53  -117.789631c -5.37  -3.45
iter:  12 12:43:34  -117.789069c -5.47  -3.50
iter:  13 12:44:16  -117.788261c -5.37  -3.49
iter:  14 12:44:58  -117.788281c -5.91  -3.78
iter:  15 12:45:40  -117.788150c -6.12  -3.67
iter:  16 12:46:22  -117.787879c -6.07  -3.86
iter:  17 12:47:07  -117.787978c -6.18  -3.98
iter:  18 12:47:50  -117.787853c -6.89  -4.40c
iter:  19 12:48:35  -117.787992c -6.91  -4.38c
iter:  20 12:49:20  -117.787927c -7.27  -4.42c
iter:  21 12:50:04  -117.787939c -7.29  -4.61c
iter:  22 12:50:49  -117.787937c -7.64c -4.71c

Converged after 22 iterations.

Dipole moment: (-3.124447, 4.914300, 0.210345) |e|*Ang

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

Kinetic:       -197.982989
Potential:      +23.219221
External:        +0.000000
XC:             +61.211653
Entropy (-ST):   -2.337665
Local:           -3.066990
--------------------------
Free energy:   -118.956769
Extrapolated:  -117.787937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29234    1.33664
  0   307     -0.27312    1.24890
  0   308     -0.23848    1.08086
  0   309     -0.21840    0.98064

  1   306     -0.25128    1.14403
  1   307     -0.22361    1.00669
  1   308     -0.20400    0.90887
  1   309     -0.19858    0.88205


Fermi level: -0.22228

No gap

Forces in eV/Ang:
  0 Pd    0.01036   -0.00446    0.00805
  1 Pd    0.00442   -0.00804   -0.01185
  2 Pd    0.01308    0.00375    0.00381
  3 Au   -0.01143    0.00933   -0.00753
  4 Pd    0.00312    0.01756   -0.02632
  5 Pd    0.00181   -0.00896   -0.03004
  6 Pd   -0.01030   -0.04936   -0.03663
  7 Au   -0.02411    0.00127   -0.08766
  8 Pd   -0.04008   -0.00174    0.04000
  9 Pd    0.00379   -0.05704   -0.03800
 10 Au   -0.00082   -0.00585   -0.03023
 11 Pd   -0.01320    0.02282   -0.02104
 12 Pd    0.01283   -0.00209    0.01254
 13 Pd   -0.00753   -0.02422    0.01402
 14 Au    0.00961    0.00164    0.01398
 15 Pd   -0.00233    0.00153    0.00201
 16 Pd   -0.02628    0.02977    0.03455
 17 Pd    0.01456    0.00194    0.06600
 18 Pd   -0.03987    0.00022   -0.00106
 19 Pd   -0.00288    0.05675   -0.02421
 20 Pd   -0.00540    0.00740    0.02831
 21 Au   -0.00701    0.01608   -0.02207
 22 Pd   -0.01381    0.01401   -0.01378
 23 Au   -0.00864    0.00831   -0.02349
 24 Pd   -0.00853    0.01117    0.01769
 25 Pd   -0.01031    0.01423    0.02357
 26 Au    0.00722   -0.01489    0.01213
 27 Pd    0.00781   -0.00619   -0.02628
 28 Pd    0.02478   -0.00153   -0.00124
 29 Pd    0.04003    0.00141    0.06864
 30 Pd   -0.00065   -0.05216    0.04849
 31 Pd    0.01065   -0.01699    0.00557
 32 Pd    0.00982   -0.00814   -0.02637
 33 Pd   -0.00637    0.01283    0.00991
 34 Pd    0.01060   -0.02021   -0.00212
 35 Pd   -0.01200   -0.00778   -0.02021
 36 Pd    0.01030   -0.00862   -0.01232
 37 Pd    0.01914    0.00166    0.01383
 38 Pd   -0.00790    0.01611   -0.05806
 39 Pd    0.04323   -0.00939   -0.02503
 40 Au    0.00988    0.05730    0.10767

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.957572   -0.006413   10.000175    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.984149    2.013843    9.974421    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984193    2.005084   11.982399    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.975693   -0.010710   11.996498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.977468   -0.021376   14.034844    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000771    2.016177   14.044687    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.989354    2.008726   16.061806    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992773   -0.001629   16.047135    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.970488    0.010523   18.038003    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996330    1.972355   18.046243    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984648    4.015013    9.898144    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001335    6.002004    9.998604    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971421    6.017735   11.990828    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991293    4.023569   11.977561    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.003866    4.029141   14.017780    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008969    6.004656   14.027083    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.977425    6.014076   16.051626    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004796    4.010706   16.071777    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.954884    4.001299   18.031942    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995431    6.042186   18.030958    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994973    4.013328   19.777638    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.025127   -0.028239    9.864435    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.999640    2.003738    9.989093    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.998333    2.026864   11.977331    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.996071   -0.019028   11.988169    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.010333   -0.028718   14.021091    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.979903    1.995560   14.039824    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.996564    2.015710   16.047019    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983166   -0.012801   16.046956    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016648    0.010959   18.021544    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978341    2.000753   17.994851    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002512    4.049809    9.997393    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982851    6.011218   10.000808    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013300    6.002668   12.008507    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982933    4.032487   11.990338    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984399    4.038203   14.045490    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.966223    6.025377   14.033146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.009565    6.004898   16.046660    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974370    4.020494   16.068729    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036451    4.001151   18.038866    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.981943    6.026842   18.134400    ( 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 12:51:57  -118.070178  -2.90
iter:   2 12:52:39  -122.607597  -2.50  -2.50
iter:   3 12:53:17  -117.918057  -2.90  -1.91
iter:   4 12:53:59  -117.804033  -3.65  -2.73
iter:   5 12:54:42  -117.801491c -4.61  -3.29
iter:   6 12:55:25  -117.799897c -4.82  -3.36
iter:   7 12:56:07  -117.797829c -5.14  -3.45
iter:   8 12:56:52  -117.798544c -5.53  -3.66
iter:   9 12:57:36  -117.797515c -5.91  -3.64
iter:  10 12:58:21  -117.797652c -6.09  -3.77
iter:  11 12:59:06  -117.797609c -5.93  -3.88
iter:  12 12:59:49  -117.797560c -6.28  -4.11c
iter:  13 13:00:34  -117.797558c -6.62  -4.18c
iter:  14 13:01:19  -117.797393c -6.93  -4.31c
iter:  15 13:02:03  -117.797682c -6.86  -4.25c
iter:  16 13:02:47  -117.797424c -6.98  -4.24c
iter:  17 13:03:30  -117.797415c -7.19  -4.52c
iter:  18 13:04:12  -117.797419c -7.76c -4.62c

Converged after 18 iterations.

Dipole moment: (-2.892940, 4.759098, 0.206559) |e|*Ang

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

Kinetic:       -199.935482
Potential:      +24.844509
External:        +0.000000
XC:             +61.528204
Entropy (-ST):   -2.334996
Local:           -3.067153
--------------------------
Free energy:   -118.964917
Extrapolated:  -117.797419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29737    1.33816
  0   307     -0.27888    1.25387
  0   308     -0.24342    1.08207
  0   309     -0.22278    0.97905

  1   306     -0.25652    1.14667
  1   307     -0.22938    1.01205
  1   308     -0.20773    0.90411
  1   309     -0.20216    0.87657


Fermi level: -0.22697

No gap

Forces in eV/Ang:
  0 Pd    0.00296    0.00394    0.00994
  1 Pd   -0.00331   -0.00065   -0.01772
  2 Pd   -0.00174   -0.00413   -0.00994
  3 Au   -0.01086   -0.00696   -0.00095
  4 Pd   -0.01091   -0.00270   -0.04341
  5 Pd   -0.00186    0.02073   -0.01781
  6 Pd   -0.01277   -0.01217   -0.00436
  7 Au    0.00700   -0.00402   -0.01355
  8 Pd    0.00094    0.01022    0.02330
  9 Pd   -0.00077   -0.00487   -0.01111
 10 Au    0.00889   -0.00597    0.00383
 11 Pd   -0.00767    0.00750   -0.01189
 12 Pd    0.00331    0.00235    0.00346
 13 Pd    0.00494    0.00143   -0.00300
 14 Au    0.02749    0.00511    0.02664
 15 Pd   -0.00407   -0.01688    0.00110
 16 Pd   -0.01480    0.01090    0.00521
 17 Pd   -0.00604   -0.00182    0.01220
 18 Pd   -0.00694   -0.01363    0.00321
 19 Pd    0.00051    0.01854    0.00783
 20 Pd    0.00043   -0.00001    0.01589
 21 Au    0.00146    0.00761    0.00426
 22 Pd   -0.00473    0.00350   -0.01307
 23 Au    0.00735    0.01000    0.00146
 24 Pd    0.00385   -0.00193   -0.00183
 25 Pd    0.01089    0.00063    0.00720
 26 Au   -0.00516   -0.00987   -0.01518
 27 Pd    0.01398   -0.01923   -0.00221
 28 Pd   -0.00309   -0.00260   -0.00599
 29 Pd   -0.00384    0.00625    0.02018
 30 Pd    0.00507   -0.01922    0.02100
 31 Pd   -0.00200   -0.00964    0.00854
 32 Pd    0.00129    0.00489   -0.00335
 33 Pd   -0.00135   -0.00694   -0.00448
 34 Pd   -0.00137   -0.00268   -0.00383
 35 Pd   -0.01598   -0.00042   -0.01916
 36 Pd    0.00064    0.00938   -0.02526
 37 Pd    0.01665    0.01894   -0.00026
 38 Pd    0.00161   -0.00155   -0.01065
 39 Pd    0.00307   -0.00821    0.00418
 40 Au    0.00045    0.01943    0.05563

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.957433   -0.006311   10.000974    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983900    2.013373    9.971283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.984015    2.005581   11.981183    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.975632   -0.011021   11.995586    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976286   -0.021705   14.029984    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000836    2.018404   14.042450    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.987730    2.006614   16.061076    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993225   -0.002297   16.044183    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969208    0.011884   18.042714    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996419    1.968315   18.044270    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985578    4.014390    9.895066    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000357    6.003323    9.996495    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971893    6.017070   11.991050    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.990818    4.023371   11.976638    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.007100    4.029672   14.021789    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008464    6.002791   14.027961    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974462    6.015762   16.054377    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004155    4.010568   16.076487    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951004    3.999561   18.032018    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995511    6.047685   18.031003    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994987    4.013587   19.774180    ( 0.0000,  0.0000,  0.0000)
  21 Au     7.025370   -0.027322    9.861646    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.998977    2.004435    9.986788    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999021    2.026956   11.976356    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995329   -0.018674   11.987849    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.011252   -0.028268   14.022121    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.979319    1.994657   14.038300    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998260    2.013155   16.046616    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.983205   -0.014057   16.047357    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.017563    0.011891   18.025721    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978787    1.997029   17.998280    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.002655    4.049412    9.997855    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983317    6.011353    9.999241    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.012937    6.003008   12.007780    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.983871    4.031544   11.990059    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982386    4.037833   14.043632    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.966559    6.025994   14.030777    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012600    6.007345   16.048751    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.974704    4.021330   16.067388    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.040014    3.999884   18.039121    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982158    6.030811   18.147177    ( 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 13:05:13  -117.890637  -3.51
iter:   2 13:05:53  -119.984513  -2.89  -2.70
iter:   3 13:06:34  -117.842547  -3.26  -2.07
iter:   4 13:07:14  -117.801707  -4.16  -2.96
iter:   5 13:07:57  -117.800767c -5.01  -3.62
iter:   6 13:08:40  -117.800153c -5.53  -3.63
iter:   7 13:09:24  -117.799925c -5.78  -3.84
iter:   8 13:10:07  -117.799843c -6.25  -4.01c
iter:   9 13:10:51  -117.800492c -6.40  -4.09c
iter:  10 13:11:34  -117.799900c -6.65  -3.95
iter:  11 13:12:17  -117.800005c -6.71  -4.27c
iter:  12 13:13:00  -117.799966c -6.98  -4.43c
iter:  13 13:13:41  -117.799986c -7.46c -4.52c

Converged after 13 iterations.

Dipole moment: (-2.799478, 4.689517, 0.204236) |e|*Ang

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

Kinetic:       -201.229222
Potential:      +25.948487
External:        +0.000000
XC:             +61.724100
Entropy (-ST):   -2.333877
Local:           -3.076413
--------------------------
Free energy:   -118.966924
Extrapolated:  -117.799986

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29981    1.33947
  0   307     -0.28124    1.25491
  0   308     -0.24615    1.08498
  0   309     -0.22469    0.97788

  1   306     -0.25910    1.14881
  1   307     -0.23214    1.01514
  1   308     -0.20953    0.90239
  1   309     -0.20391    0.87465


Fermi level: -0.22911

No gap

Forces in eV/Ang:
  0 Pd   -0.00199    0.00126   -0.00029
  1 Pd   -0.00074    0.00040   -0.00861
  2 Pd    0.00043    0.00941   -0.00819
  3 Au    0.00492   -0.00447    0.00368
  4 Pd    0.00290   -0.00045   -0.00542
  5 Pd    0.00077   -0.00016    0.00004
  6 Pd   -0.00361   -0.01243   -0.00537
  7 Au   -0.00847    0.00100   -0.00776
  8 Pd    0.01227    0.00080    0.00538
  9 Pd   -0.00042    0.01975   -0.00049
 10 Au    0.00368    0.00004    0.01300
 11 Pd   -0.00139    0.00135   -0.00750
 12 Pd   -0.00048   -0.01229   -0.00637
 13 Pd   -0.00059    0.00408   -0.01037
 14 Au   -0.00424   -0.00064    0.00254
 15 Pd    0.00896    0.00235    0.00185
 16 Pd   -0.01517    0.00870    0.01391
 17 Pd    0.01548    0.00392    0.01435
 18 Pd    0.00143    0.00279    0.00371
 19 Pd    0.00050   -0.01362    0.01076
 20 Pd    0.00004   -0.00064   -0.00199
 21 Au    0.00298   -0.00082    0.01060
 22 Pd    0.00038    0.00288   -0.01035
 23 Au   -0.00418    0.00213   -0.00317
 24 Pd   -0.00318   -0.00757   -0.01708
 25 Pd   -0.00427   -0.00862   -0.01029
 26 Au    0.00532    0.00944   -0.00552
 27 Pd    0.00314    0.00966   -0.00230
 28 Pd    0.00717   -0.01181   -0.00179
 29 Pd   -0.01126   -0.00174    0.00920
 30 Pd    0.00146    0.00697    0.01059
 31 Pd   -0.00213    0.00027    0.00264
 32 Pd   -0.00060    0.00154    0.00271
 33 Pd   -0.00168   -0.00365   -0.00682
 34 Pd    0.00915    0.00691   -0.00216
 35 Pd    0.00042    0.00856    0.01163
 36 Pd   -0.00428   -0.00851   -0.00841
 37 Pd    0.01537   -0.01530    0.00442
 38 Pd   -0.01246    0.01172    0.01031
 39 Pd   -0.00189    0.00605   -0.00500
 40 Au   -0.00123   -0.01207    0.01281

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.762    16.761   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.794    84.794   1.4% ||
Hamiltonian:                                12.056     0.058   0.0% |
 Atomic:                                     1.951     1.083   0.0% |
  XC Correction:                             0.867     0.867   0.0% |
 Calculate atomic Hamiltonians:              6.764     6.764   0.1% |
 Communicate:                                0.025     0.025   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 3.219     3.219   0.1% |
LCAO initialization:                        71.453     0.411   0.0% |
 LCAO eigensolver:                           5.832     0.003   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.376     0.376   0.0% |
  Potential matrix:                          5.328     5.328   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              63.796    63.796   1.0% |
 Set positions (LCAO WFS):                   1.414     0.265   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.838     0.838   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.072     0.072   0.0% |
PWDescriptor:                                0.557     0.557   0.0% |
Redistribute:                                0.029     0.029   0.0% |
SCF-cycle:                                5932.262   285.011   4.6% |-|
 Davidson:                                4904.519  1001.932  16.3% |------|
  Apply H:                                 495.127   483.225   7.9% |--|
   HMM T:                                   11.902    11.902   0.2% |
  Subspace diag:                           821.801     0.042   0.0% |
   calc_h_matrix:                          588.049   130.927   2.1% ||
    Apply H:                               457.123   445.171   7.2% |--|
     HMM T:                                 11.951    11.951   0.2% |
   diagonalize:                             19.596    19.596   0.3% |
   rotate_psi:                             214.114   214.114   3.5% ||
  calc. matrices:                         1768.518   822.471  13.4% |----|
   Apply H:                                946.047   921.852  15.0% |-----|
    HMM T:                                  24.195    24.195   0.4% |
  diagonalize:                             413.918   413.918   6.7% |--|
  rotate_psi:                              403.222   403.222   6.6% |--|
 Density:                                  450.877     0.008   0.0% |
  Atomic density matrices:                   1.635     1.635   0.0% |
  Mix:                                     184.421   184.421   3.0% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          264.708   264.699   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              272.985     1.519   0.0% |
  Atomic:                                   50.716    32.158   0.5% |
   XC Correction:                           18.558    18.558   0.3% |
  Calculate atomic Hamiltonians:           150.306   150.306   2.4% ||
  Communicate:                               0.109     0.109   0.0% |
  Poisson:                                   1.000     1.000   0.0% |
  XC 3D grid:                               69.335    69.335   1.1% |
 Orthonormalize:                            18.869     0.003   0.0% |
  calc_s_matrix:                             2.873     2.873   0.0% |
  inverse-cholesky:                          0.370     0.370   0.0% |
  projections:                              10.448    10.448   0.2% |
  rotate_psi_s:                              5.175     5.175   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.009    32.009   0.5% |
-------------------------------------------------------------------
Total:                                              6149.924 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:13:52 2023
