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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    86701
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: 182.41 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      AuPd      |  
 |    |Pd Pd     Pd Au    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Au Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Au        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988210    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993658    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.988210    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993658    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988210    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993658    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988210    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993658    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988210    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993658    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988210    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993658    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988210    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993658    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988210    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993658    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988210    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.993658    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988210    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993658    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993658    4.010896   20.027239    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999106    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999106    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999106    0.000000   14.010896    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010896    ( 0.0000,  0.0000,  0.0000)
  27 Au     6.999106    2.005448   16.016344    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016344    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999106    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999106    4.010896   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016344   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999106    6.016344   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010896   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999106    4.010896   14.010896    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016344   14.010896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999106    6.016344   16.016344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010896   16.016344    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999106    4.010896   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016344   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:27  -152.151581
iter:   2 11:18:15  -142.927037  -1.28  -1.21
iter:   3 11:19:03  -137.231489  -1.63  -1.27
iter:   4 11:19:51  -174.575598  -0.60  -1.30
iter:   5 11:20:39  -126.883901  -1.09  -1.30
iter:   6 11:21:27  -122.925783  -1.78  -1.76
iter:   7 11:22:16  -121.754807  -2.26  -1.78
iter:   8 11:23:03  -118.447460  -1.94  -1.83
iter:   9 11:23:49  -117.978593  -2.56  -1.96
iter:  10 11:24:35  -117.780912  -2.82  -2.02
iter:  11 11:25:21  -117.689111c -2.68  -2.10
iter:  12 11:26:08  -117.996105c -2.98  -2.21
iter:  13 11:26:54  -117.578148  -3.35  -2.22
iter:  14 11:27:41  -117.452761  -3.44  -2.32
iter:  15 11:28:27  -117.515218c -3.25  -2.51
iter:  16 11:29:13  -117.361542c -3.66  -2.50
iter:  17 11:29:59  -117.347857c -3.93  -2.87
iter:  18 11:30:45  -117.346348c -4.06  -3.04
iter:  19 11:31:35  -117.342801c -4.57  -3.18
iter:  20 11:32:23  -117.342901c -5.09  -3.32
iter:  21 11:33:11  -117.342636c -5.32  -3.39
iter:  22 11:33:59  -117.342557c -5.74  -3.42
iter:  23 11:34:44  -117.342348c -5.56  -3.53
iter:  24 11:35:30  -117.342252c -6.11  -3.64
iter:  25 11:36:15  -117.342398c -5.76  -3.74
iter:  26 11:36:58  -117.342294c -6.01  -3.83
iter:  27 11:37:39  -117.342378c -6.30  -4.03c
iter:  28 11:38:25  -117.342079c -6.50  -3.97
iter:  29 11:39:11  -117.342007c -6.56  -4.00c
iter:  30 11:39:57  -117.342008c -6.90  -4.28c
iter:  31 11:40:43  -117.341970c -7.21  -4.32c
iter:  32 11:41:29  -117.341982c -7.25  -4.39c
iter:  33 11:42:15  -117.341975c -7.27  -4.45c
iter:  34 11:43:01  -117.342177c -7.27  -4.67c
iter:  35 11:43:46  -117.341981c -7.56c -4.23c

Converged after 35 iterations.

Dipole moment: (-4.497092, -0.214311, 0.237838) |e|*Ang

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

Kinetic:       -189.050430
Potential:      +15.991523
External:        +0.000000
XC:             +59.943175
Entropy (-ST):   -2.310735
Local:           -3.070882
--------------------------
Free energy:   -118.497349
Extrapolated:  -117.341981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28881    1.42010
  0   307     -0.23773    1.19007
  0   308     -0.22417    1.12397
  0   309     -0.19084    0.95797

  1   306     -0.23497    1.17674
  1   307     -0.21912    1.09903
  1   308     -0.19596    0.98355
  1   309     -0.15936    0.80313


Fermi level: -0.19925

No gap

Forces in eV/Ang:
  0 Pd   -0.00448   -0.12321    0.02121
  1 Pd    0.20572   -0.07334    0.07021
  2 Au    0.36353   -0.22579    0.08910
  3 Pd    0.13430    0.02657    0.04835
  4 Pd    0.00503   -0.27070    0.03591
  5 Pd   -0.00667    0.01208   -0.25801
  6 Pd   -0.15188   -0.04323    0.22960
  7 Au   -0.17525   -0.15837    0.18665
  8 Pd   -0.10603    0.00021   -0.10574
  9 Pd   -0.11719    0.03281    0.48778
 10 Au   -0.01675    0.17688   -0.52274
 11 Au    0.12611    0.12228   -0.30386
 12 Pd   -0.16076    0.16221    0.21404
 13 Pd    0.28164   -0.02082    0.11738
 14 Pd    0.03183    0.27289    0.04089
 15 Pd   -0.01851   -0.01386   -0.27209
 16 Pd   -0.25677    0.03450    0.08138
 17 Au   -0.16080    0.15491    0.02747
 18 Pd   -0.09797    0.00109    0.19769
 19 Pd    0.00699   -0.02963    0.33031
 20 Pd   -0.00031   -0.00352   -1.10627
 21 Pd    0.00477    0.00058    0.14738
 22 Au   -0.30731   -0.11230   -0.53196
 23 Pd   -0.26460   -0.01059   -0.08926
 24 Pd   -0.12564   -0.39317   -0.05860
 25 Pd   -0.00585   -0.28061   -0.27411
 26 Au    0.00135    0.01136    0.01642
 27 Au    0.20315   -0.02941    0.27777
 28 Pd    0.10990   -0.22956    0.18241
 29 Pd    0.10870   -0.12552    0.03545
 30 Pd    0.13492    0.02778   -0.06421
 31 Pd    0.00501   -0.00910    0.15379
 32 Pd   -0.07543    0.07997    0.16952
 33 Pd    0.16139    0.01422    0.07661
 34 Pd   -0.27877    0.38685    0.07319
 35 Pd   -0.02219    0.26807   -0.24500
 36 Pd    0.00322   -0.01210    0.05927
 37 Pd    0.27397    0.04016    0.05886
 38 Pd    0.11045    0.24115    0.29489
 39 Pd    0.09265    0.13127    0.34538
 40 Pd   -0.00021   -0.03271   -0.21413

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987762   -0.012321   10.002121    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.014230    1.998114   10.007021    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.024563    1.982869   12.014358    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007087    0.002657   12.010283    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988713   -0.027070   14.014487    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.992991    2.006656   13.985095    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973022    2.001125   16.039303    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.976133   -0.015837   16.035008    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977607    0.000021   18.011218    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.981938    2.008728   18.070570    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.986535    4.028584    9.947726    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.006269    6.028572    9.969614    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972134    6.032565   12.026852    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.021821    4.008814   12.017186    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991393    4.038185   14.014985    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991806    6.014958   13.983687    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.962533    6.019794   16.024481    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.977577    4.026387   16.019090    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978413    4.011005   18.041560    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994357    6.013380   18.054823    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993626    4.010544   19.916612    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999582    0.000058   10.014738    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.952031    1.994218    9.946804    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.972645    2.004388   11.996522    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970198   -0.039317   11.999587    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998520   -0.028061   13.983485    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982897    2.006584   14.012538    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.019420    2.002506   16.044121    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993752   -0.022956   16.034585    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009976   -0.012552   18.025337    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.996254    2.008225   18.015371    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999607    4.009986   10.015379    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.975219    6.024340   10.016952    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.015245    6.017765   12.013109    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.954885    4.049581   12.012766    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996887    4.037703   13.986396    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983084    6.015134   14.016823    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.026502    6.020359   16.022230    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993807    4.035011   16.045833    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008370    4.024023   18.056329    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982741    6.013073   18.000379    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:45:12  -126.496491  -1.41
iter:   2 11:46:07  -183.882579  -0.98  -1.74
iter:   3 11:46:54  -124.551906  -1.57  -1.32
iter:   4 11:47:44  -118.431397  -2.03  -1.87
iter:   5 11:48:34  -117.903193  -2.75  -2.32
iter:   6 11:49:22  -118.020369  -2.93  -2.45
iter:   7 11:50:13  -117.750990c -3.22  -2.36
iter:   8 11:51:02  -117.651943  -3.99  -2.54
iter:   9 11:51:50  -117.644354c -3.68  -2.76
iter:  10 11:52:40  -117.623157c -3.93  -2.81
iter:  11 11:53:25  -117.621544c -4.56  -3.02
iter:  12 11:54:11  -117.621931c -4.55  -3.08
iter:  13 11:55:00  -117.649464c -4.64  -3.13
iter:  14 11:55:49  -117.619870c -4.43  -2.89
iter:  15 11:56:37  -117.618926c -5.22  -3.34
iter:  16 11:57:27  -117.617736c -5.14  -3.49
iter:  17 11:58:16  -117.617229c -5.43  -3.62
iter:  18 11:59:04  -117.617092c -5.58  -3.73
iter:  19 11:59:53  -117.617063c -5.96  -3.87
iter:  20 12:00:37  -117.616966c -6.29  -4.04c
iter:  21 12:01:23  -117.617073c -6.28  -4.07c
iter:  22 12:02:12  -117.616915c -6.83  -4.11c
iter:  23 12:03:01  -117.616911c -7.00  -4.34c
iter:  24 12:03:48  -117.616931c -7.09  -4.37c
iter:  25 12:04:37  -117.616950c -7.18  -4.49c
iter:  26 12:05:26  -117.616987c -7.20  -4.63c
iter:  27 12:06:12  -117.616998c -7.64c -4.80c

Converged after 27 iterations.

Dipole moment: (-4.449544, 6.923016, 0.231607) |e|*Ang

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

Kinetic:       -194.671342
Potential:      +20.564345
External:        +0.000000
XC:             +60.726726
Entropy (-ST):   -2.319946
Local:           -3.076754
--------------------------
Free energy:   -118.776971
Extrapolated:  -117.616998

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30317    1.44255
  0   307     -0.24844    1.19905
  0   308     -0.23127    1.11538
  0   309     -0.20029    0.96106

  1   306     -0.24787    1.19636
  1   307     -0.22997    1.10896
  1   308     -0.20404    0.97975
  1   309     -0.16757    0.80015


Fermi level: -0.20809

No gap

Forces in eV/Ang:
  0 Pd   -0.02039   -0.04732    0.01870
  1 Pd    0.05935   -0.00575   -0.02948
  2 Au   -0.20731    0.09433   -0.18167
  3 Pd    0.05792   -0.14957   -0.04113
  4 Pd   -0.02281   -0.04494    0.07554
  5 Pd    0.09611   -0.01847    0.22086
  6 Pd    0.01361    0.01126    0.01496
  7 Au    0.06608    0.00426    0.05527
  8 Pd   -0.05446   -0.02206    0.05838
  9 Pd   -0.02631   -0.13200    0.09849
 10 Au   -0.03371    0.01077   -0.09485
 11 Au    0.04532    0.03243   -0.09171
 12 Pd    0.06359   -0.05042   -0.07796
 13 Pd   -0.06533    0.12165   -0.13938
 14 Pd   -0.04338    0.02418   -0.03693
 15 Pd    0.01053    0.02485   -0.03130
 16 Pd    0.00489   -0.01412    0.07020
 17 Au    0.06135   -0.01056    0.07141
 18 Pd   -0.15826    0.02027    0.08260
 19 Pd    0.00526    0.12499    0.08587
 20 Pd   -0.01233    0.01346   -0.49960
 21 Pd   -0.01025   -0.03719    0.03558
 22 Au   -0.00687   -0.00492   -0.10110
 23 Pd    0.11102   -0.02977    0.00119
 24 Pd    0.00501    0.09384   -0.03267
 25 Pd   -0.01822   -0.00872    0.06256
 26 Au   -0.00292    0.01458   -0.06838
 27 Au   -0.09765    0.02708    0.03076
 28 Pd   -0.01375    0.00249   -0.02852
 29 Pd    0.03015   -0.08055    0.06258
 30 Pd    0.08100    0.02133    0.06462
 31 Pd   -0.00384    0.03359    0.03992
 32 Pd   -0.03395    0.02295   -0.00978
 33 Pd   -0.07622    0.02942   -0.07995
 34 Pd    0.10165   -0.10365   -0.08697
 35 Pd    0.00361    0.00848    0.12289
 36 Pd   -0.00479   -0.01039    0.10972
 37 Pd   -0.03711   -0.00836    0.01248
 38 Pd   -0.00487   -0.00341    0.07510
 39 Pd    0.14394    0.06214    0.08636
 40 Pd    0.00256   -0.01620    0.06265

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.985435   -0.019806   10.004571    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.024562    1.996127   10.005072    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.008455    1.989085   11.996005    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.015943   -0.013317   12.006647    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986296   -0.037016   14.023466    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.003447    2.004845   14.004644    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971716    2.001567   16.045190    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.980171   -0.018292   16.044539    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.969654   -0.002404   18.015692    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.976878    1.994804   18.090419    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.982515    4.033036    9.927633    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.013586    6.034400    9.953907    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.976166    6.030010   12.022223    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.019830    4.021821   12.004010    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987206    4.045885   14.011675    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992623    6.017438   13.975218    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.958330    6.018877   16.033712    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981362    4.028085   16.027458    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.959183    4.013257   18.054304    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995065    6.026592   18.070374    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.992263    4.011961   19.841189    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.998542   -0.004025   10.021376    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.945600    1.991603    9.925853    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.979981    2.000916   11.995005    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968429   -0.036246   11.994909    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996407   -0.034201   13.985311    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982600    2.008399   14.005313    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.012422    2.004944   16.052636    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.994267   -0.026921   16.034814    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.015302   -0.023736   18.032881    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.007662    2.011087   18.021299    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999277    4.013515   10.022613    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.970089    6.028343   10.019006    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.009834    6.021266   12.005723    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.960926    4.045314   12.004544    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996875    4.043586   13.995401    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982617    6.013766   14.029995    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.027476    6.020180   16.024690    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.995311    4.039089   16.059545    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.025926    4.033288   18.072213    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983018    6.010686   18.003321    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:07:24  -120.371289  -2.06
iter:   2 12:08:11  -145.801543  -1.48  -1.99
iter:   3 12:09:00  -120.425473  -2.00  -1.54
iter:   4 12:09:49  -117.950952  -2.54  -2.09
iter:   5 12:10:36  -117.737380  -3.19  -2.56
iter:   6 12:11:24  -117.747313c -3.96  -2.75
iter:   7 12:12:11  -117.688664c -4.13  -2.78
iter:   8 12:12:57  -117.687481c -4.50  -3.11
iter:   9 12:13:45  -117.680827c -4.49  -3.09
iter:  10 12:14:33  -117.679990c -4.91  -3.32
iter:  11 12:15:21  -117.679354c -5.40  -3.43
iter:  12 12:16:10  -117.679837c -5.44  -3.49
iter:  13 12:16:59  -117.679347c -5.22  -3.53
iter:  14 12:17:47  -117.679625c -5.86  -3.77
iter:  15 12:18:36  -117.678968c -5.74  -3.71
iter:  16 12:19:24  -117.678768c -6.26  -3.99
iter:  17 12:20:11  -117.678691c -6.40  -4.15c
iter:  18 12:20:59  -117.678640c -6.49  -4.21c
iter:  19 12:21:47  -117.678633c -6.91  -4.19c
iter:  20 12:22:34  -117.678616c -7.15  -4.49c
iter:  21 12:23:23  -117.678626c -7.22  -4.61c
iter:  22 12:24:10  -117.678638c -7.60c -4.69c

Converged after 22 iterations.

Dipole moment: (-4.295776, 9.694611, 0.222062) |e|*Ang

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

Kinetic:       -196.588616
Potential:      +22.080487
External:        +0.000000
XC:             +61.071772
Entropy (-ST):   -2.316091
Local:           -3.084235
--------------------------
Free energy:   -118.836683
Extrapolated:  -117.678638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31006    1.44225
  0   307     -0.25383    1.19150
  0   308     -0.23586    1.10365
  0   309     -0.20465    0.94801

  1   306     -0.25637    1.20371
  1   307     -0.23801    1.11429
  1   308     -0.20913    0.97039
  1   309     -0.17639    0.80907


Fermi level: -0.21505

No gap

Forces in eV/Ang:
  0 Pd   -0.00310   -0.02320    0.01019
  1 Pd    0.01340   -0.00498    0.01972
  2 Au    0.02852    0.02559   -0.04036
  3 Pd   -0.07195    0.05176    0.00947
  4 Pd    0.01375    0.05726   -0.02044
  5 Pd   -0.04814   -0.00388   -0.01535
  6 Pd    0.02650    0.02059   -0.02182
  7 Au    0.02081   -0.01308    0.03980
  8 Pd   -0.04056   -0.02148    0.05425
  9 Pd   -0.01017   -0.18511   -0.05980
 10 Au   -0.00680    0.01085   -0.06724
 11 Au   -0.00982   -0.00521   -0.11040
 12 Pd    0.01063   -0.03258   -0.07674
 13 Pd   -0.07626   -0.02540   -0.05711
 14 Pd    0.01472   -0.04391   -0.00615
 15 Pd   -0.00722   -0.01233    0.06671
 16 Pd    0.08880   -0.03031    0.05841
 17 Au   -0.00884    0.02221    0.13669
 18 Pd   -0.13003    0.02086   -0.02741
 19 Pd   -0.00966    0.16407   -0.05396
 20 Pd   -0.02152    0.02034   -0.08842
 21 Pd    0.00903   -0.00623   -0.02906
 22 Au   -0.00120    0.00211   -0.08605
 23 Pd    0.02519    0.01686    0.03658
 24 Pd    0.03400    0.05011    0.02349
 25 Pd    0.02136    0.02818    0.06610
 26 Au   -0.00774    0.00671    0.03857
 27 Au    0.01753    0.01082    0.07521
 28 Pd   -0.05140    0.08235   -0.01361
 29 Pd    0.04904   -0.02746    0.04274
 30 Pd    0.00762   -0.02228    0.03950
 31 Pd    0.01066    0.01673    0.00610
 32 Pd   -0.01684    0.00424   -0.01932
 33 Pd    0.02140   -0.03516    0.00036
 34 Pd    0.04601   -0.04036   -0.04917
 35 Pd    0.01698   -0.01599    0.03478
 36 Pd   -0.01890   -0.01790   -0.02168
 37 Pd   -0.06905   -0.01080    0.03127
 38 Pd   -0.02042   -0.08038   -0.00655
 39 Pd    0.15739    0.01628   -0.03945
 40 Pd    0.00064    0.03026    0.10172

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.984155   -0.026210   10.006884    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.031266    1.994342   10.007227    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.008135    1.993315   11.984623    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010965   -0.012601   12.006763    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987154   -0.035073   14.024442    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.001249    2.003755   14.008502    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.973689    2.004069   16.045955    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.983282   -0.021757   16.054153    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.960994   -0.006003   18.023563    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.973047    1.966559   18.093084    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.980070    4.037069    9.908716    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.015797    6.036614    9.932455    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.978078    6.025897   12.012088    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011124    4.023346   11.992611    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987681    4.044797   14.009906    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991914    6.016731   13.978889    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.966451    6.014927   16.044949    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980736    4.032395   16.047900    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.935135    4.016721   18.056732    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994154    6.051945   18.071271    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.989051    4.015022   19.795695    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999318   -0.006322   10.021039    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.941296    1.990252    9.904202    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984355    2.001682   11.998525    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.971321   -0.031065   11.995784    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998271   -0.034554   13.992721    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.981525    2.009981   14.007567    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.013188    2.007041   16.066845    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.988632   -0.019365   16.034235    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.024066   -0.032065   18.041258    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.013634    2.009511   18.028097    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.000522    4.016877   10.026952    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.965633    6.030822   10.018314    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.011438    6.018232   12.003462    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.967354    4.040876   11.995729    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.998877    4.045302   14.001713    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.980088    6.010940   14.032509    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.020735    6.018987   16.029871    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.993938    4.031889   16.065511    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.052757    4.039530   18.075143    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983201    6.013413   18.015966    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:25:19  -119.809520  -2.26
iter:   2 12:26:08  -144.965870  -1.54  -2.04
iter:   3 12:26:55  -120.384838  -2.09  -1.54
iter:   4 12:27:43  -117.857539  -2.58  -2.10
iter:   5 12:28:32  -117.752405  -3.28  -2.68
iter:   6 12:29:20  -117.750794c -4.23  -2.80
iter:   7 12:30:08  -117.723247c -4.50  -2.92
iter:   8 12:30:58  -117.715588c -4.43  -3.14
iter:   9 12:31:46  -117.713878c -4.86  -3.25
iter:  10 12:32:34  -117.711710c -5.02  -3.32
iter:  11 12:33:23  -117.711292c -5.63  -3.55
iter:  12 12:34:12  -117.711318c -5.52  -3.61
iter:  13 12:35:00  -117.711247c -5.56  -3.74
iter:  14 12:35:49  -117.710964c -6.18  -3.91
iter:  15 12:36:36  -117.710514c -6.10  -3.97
iter:  16 12:37:24  -117.710508c -6.65  -4.29c
iter:  17 12:38:13  -117.710502c -6.98  -4.32c
iter:  18 12:38:59  -117.710585c -7.17  -4.51c
iter:  19 12:39:47  -117.710608c -7.37  -4.43c
iter:  20 12:40:36  -117.710614c -7.50c -4.59c

Converged after 20 iterations.

Dipole moment: (-3.956683, 10.086598, 0.213483) |e|*Ang

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

Kinetic:       -198.955345
Potential:      +24.019640
External:        +0.000000
XC:             +61.464136
Entropy (-ST):   -2.309940
Local:           -3.084075
--------------------------
Free energy:   -118.865584
Extrapolated:  -117.710614

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31795    1.44177
  0   307     -0.26131    1.18895
  0   308     -0.24381    1.10339
  0   309     -0.20975    0.93355

  1   306     -0.26473    1.20538
  1   307     -0.24684    1.11832
  1   308     -0.21463    0.95788
  1   309     -0.18551    0.81440


Fermi level: -0.22306

No gap

Forces in eV/Ang:
  0 Pd   -0.00488    0.00213   -0.01859
  1 Pd    0.00527   -0.00273   -0.00144
  2 Au    0.00427    0.01536   -0.00823
  3 Pd   -0.02194    0.01633    0.01117
  4 Pd    0.00491    0.02226   -0.01182
  5 Pd   -0.02209    0.02844   -0.00887
  6 Pd    0.03058   -0.00787   -0.01570
  7 Au   -0.01138    0.04140   -0.05607
  8 Pd   -0.05147   -0.00712    0.03291
  9 Pd   -0.00691   -0.09546   -0.05465
 10 Au   -0.00333   -0.00612   -0.05353
 11 Au   -0.00301   -0.00504   -0.05066
 12 Pd    0.00843   -0.01794   -0.02517
 13 Pd   -0.02313   -0.01044   -0.00638
 14 Pd    0.02769   -0.02323    0.02051
 15 Pd   -0.01257   -0.02392    0.03715
 16 Pd   -0.02340    0.01597   -0.01115
 17 Au    0.00304   -0.04232    0.10357
 18 Pd   -0.04511    0.00261   -0.02506
 19 Pd   -0.00143    0.07594   -0.01198
 20 Pd   -0.00993    0.00731    0.01171
 21 Pd    0.00473    0.00345   -0.01446
 22 Au    0.01066   -0.00015   -0.03350
 23 Pd    0.00480    0.01667    0.02660
 24 Pd    0.01813    0.03152    0.02207
 25 Pd   -0.00488    0.02655    0.02359
 26 Au    0.00947    0.01334    0.01879
 27 Au   -0.02662    0.00697    0.02722
 28 Pd    0.00664   -0.00120    0.00038
 29 Pd    0.05804    0.00212    0.05044
 30 Pd   -0.00314   -0.05229    0.05549
 31 Pd    0.00468    0.00019   -0.01750
 32 Pd   -0.00719    0.00453   -0.02940
 33 Pd   -0.01638   -0.00831    0.02831
 34 Pd    0.02623   -0.03540   -0.01814
 35 Pd   -0.02901   -0.03426    0.00117
 36 Pd    0.02844   -0.00931   -0.01332
 37 Pd    0.01231   -0.00812    0.02061
 38 Pd    0.00264   -0.00194   -0.06277
 39 Pd    0.05577    0.00068   -0.02435
 40 Pd    0.00848    0.05687    0.05045

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982652   -0.029322   10.005260    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.036182    1.992915   10.007536    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.006916    1.997459   11.977133    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007739   -0.012341   12.008004    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987798   -0.033200   14.024440    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998848    2.007403   14.010898    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.978380    2.003670   16.045215    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.982842   -0.017365   16.050667    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.949119   -0.008582   18.031458    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.969785    1.941253   18.089792    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.978144    4.038472    9.890579    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.017427    6.037704    9.915054    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980245    6.021841   12.004824    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005161    4.024233   11.986245    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991388    4.042711   14.011982    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989899    6.013287   13.983758    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.964373    6.015987   16.048433    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.981254    4.028010   16.071206    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.917606    4.018560   18.056114    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993774    6.073313   18.072818    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986338    4.017298   19.769190    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000120   -0.007164   10.020087    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.939920    1.989174    9.888039    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.987063    2.003859   12.003206    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974426   -0.025021   11.998523    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997796   -0.032203   13.998333    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982557    2.012779   14.010011    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.008782    2.009064   16.077286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.988133   -0.018215   16.034508    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.036556   -0.036363   18.052685    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.017086    2.001693   18.039331    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001576    4.018498   10.027134    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.962204    6.033061   10.014357    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008987    6.016595   12.005990    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.973688    4.034292   11.989101    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995132    4.042167   14.004788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983468    6.008418   14.033463    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.021130    6.017448   16.035092    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994348    4.030424   16.060724    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.072492    4.043301   18.075570    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.984568    6.022343   18.027544    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:41:48  -118.820946  -2.49
iter:   2 12:42:36  -135.220989  -1.79  -2.17
iter:   3 12:43:24  -119.056489  -2.32  -1.65
iter:   4 12:44:13  -117.762466  -2.85  -2.23
iter:   5 12:44:59  -117.740674  -3.65  -2.96
iter:   6 12:45:47  -117.744085c -4.42  -3.00
iter:   7 12:46:37  -117.730977c -5.03  -3.08
iter:   8 12:47:24  -117.725892c -4.64  -3.26
iter:   9 12:48:14  -117.724634c -4.97  -3.46
iter:  10 12:49:02  -117.724790c -5.61  -3.65
iter:  11 12:49:49  -117.724530c -5.76  -3.66
iter:  12 12:50:38  -117.724763c -5.97  -3.81
iter:  13 12:51:27  -117.724467c -5.89  -3.78
iter:  14 12:52:15  -117.724139c -6.21  -4.09c
iter:  15 12:53:03  -117.724080c -6.49  -4.25c
iter:  16 12:53:51  -117.724020c -6.85  -4.19c
iter:  17 12:54:39  -117.724039c -7.12  -4.41c
iter:  18 12:55:27  -117.724047c -7.25  -4.52c
iter:  19 12:56:17  -117.724082c -7.50c -4.65c

Converged after 19 iterations.

Dipole moment: (-3.562580, 9.839015, 0.208013) |e|*Ang

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

Kinetic:       -201.191060
Potential:      +25.847945
External:        +0.000000
XC:             +61.857465
Entropy (-ST):   -2.304144
Local:           -3.086360
--------------------------
Free energy:   -118.876154
Extrapolated:  -117.724082

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32417    1.44172
  0   307     -0.26731    1.18778
  0   308     -0.25125    1.10930
  0   309     -0.21387    0.92302

  1   306     -0.27163    1.20855
  1   307     -0.25424    1.12407
  1   308     -0.21955    0.95130
  1   309     -0.19197    0.81549


Fermi level: -0.22930

No gap

Forces in eV/Ang:
  0 Pd   -0.00030    0.01747   -0.01717
  1 Pd   -0.00566   -0.00162   -0.00246
  2 Au    0.01025   -0.00243    0.00361
  3 Pd    0.00204    0.00163   -0.00001
  4 Pd   -0.00490    0.00697   -0.03422
  5 Pd   -0.01102    0.03327   -0.03306
  6 Pd   -0.02850   -0.01174    0.01005
  7 Au   -0.00704   -0.01452   -0.03776
  8 Pd   -0.01267   -0.00120    0.00209
  9 Pd   -0.00769   -0.00101    0.01355
 10 Au    0.00429   -0.00758   -0.02789
 11 Au   -0.00043   -0.00421    0.00285
 12 Pd   -0.00524   -0.00122    0.00141
 13 Pd    0.00894   -0.00210    0.00651
 14 Pd    0.03183   -0.00624    0.02426
 15 Pd   -0.00591   -0.02670    0.03290
 16 Pd   -0.00938    0.01344   -0.01989
 17 Au   -0.00942    0.00968    0.05558
 18 Pd    0.01164   -0.00402   -0.01973
 19 Pd   -0.00288    0.00973   -0.01326
 20 Pd    0.00046   -0.01602    0.02551
 21 Pd    0.00422    0.00805    0.01381
 22 Au    0.00672   -0.00494    0.00746
 23 Pd   -0.01104    0.00449   -0.00906
 24 Pd   -0.00529   -0.01255    0.00249
 25 Pd    0.00268    0.00784   -0.01018
 26 Au    0.00510    0.00070    0.02398
 27 Au    0.03790   -0.01664    0.00342
 28 Pd    0.00372    0.00264   -0.00611
 29 Pd    0.02138    0.02455    0.00984
 30 Pd   -0.01616   -0.03017    0.00712
 31 Pd    0.00179   -0.00665   -0.01328
 32 Pd   -0.00299    0.00252    0.00226
 33 Pd    0.00168    0.00381    0.02218
 34 Pd   -0.00680    0.01039    0.00521
 35 Pd   -0.02673   -0.01057   -0.01133
 36 Pd    0.00658   -0.00168   -0.04465
 37 Pd    0.01674    0.00723    0.00046
 38 Pd    0.00316    0.00585   -0.02689
 39 Pd   -0.00963   -0.00597   -0.00101
 40 Pd    0.01270    0.02147    0.00874

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.982402   -0.027782   10.003263    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.036075    1.992640   10.007143    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.006904    1.998144   11.976075    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.007673   -0.012633   12.007956    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987255   -0.032126   14.020916    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997704    2.011335   14.008493    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.975952    2.002431   16.046062    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.982411   -0.018333   16.046201    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.946425   -0.009055   18.032801    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.968633    1.938031   18.090775    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.978318    4.037662    9.885834    ( 0.0000,  0.0000,  0.0000)
  11 Au     5.017575    6.037347    9.913532    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980256    6.020967   12.003759    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.005028    4.024501   11.985726    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995075    4.041628   14.014681    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989096    6.010111   13.988016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.963410    6.017478   16.046787    ( 0.0000,  0.0000,  0.0000)
  17 Au     4.980628    4.028436   16.079907    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.916616    4.018381   18.053975    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993429    6.077049   18.071489    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.986063    4.015838   19.768639    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.000627   -0.006496   10.021464    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.940776    1.988614    9.887336    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.986751    2.004492   12.002798    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.974311   -0.025081   11.999032    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997990   -0.030864   13.998277    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983207    2.013182   14.012649    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.011954    2.007578   16.078592    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.988329   -0.017568   16.033604    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.040183   -0.034280   18.055117    ( 0.0000,  0.0000,  0.0000)
  30 Pd     1.015818    1.997634   18.041546    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.001866    4.018061   10.025692    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.961482    6.033567   10.013999    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.008523    6.016916   12.008339    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.974201    4.034038   11.988625    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.991867    4.040463   14.004505    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984513    6.007948   14.028989    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.022605    6.018010   16.035674    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.994612    4.030656   16.057262    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.073893    4.043121   18.075450    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.986103    6.025592   18.030118    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027239   140     0.2145

  Lengths:   8.021791   8.021791  30.027239
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:57:28  -117.825345  -3.62
iter:   2 12:58:17  -120.564607  -2.83  -2.70
iter:   3 12:59:04  -117.748437  -3.22  -2.01
iter:   4 12:59:53  -117.727779  -4.20  -3.07
iter:   5 13:00:42  -117.727181c -5.13  -3.70
iter:   6 13:01:30  -117.726785c -5.69  -3.77
iter:   7 13:02:19  -117.726463c -5.82  -3.88
iter:   8 13:03:07  -117.726429c -6.21  -4.07c
iter:   9 13:03:54  -117.726591c -6.55  -4.13c
iter:  10 13:04:43  -117.726465c -6.60  -3.92
iter:  11 13:05:31  -117.726483c -6.71  -4.28c
iter:  12 13:06:19  -117.726462c -7.19  -4.49c
iter:  13 13:07:08  -117.726448c -7.38  -4.56c
iter:  14 13:07:57  -117.726402c -7.44c -4.68c

Converged after 14 iterations.

Dipole moment: (-3.456549, 9.588006, 0.207227) |e|*Ang

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

Kinetic:       -201.785278
Potential:      +26.361515
External:        +0.000000
XC:             +61.943396
Entropy (-ST):   -2.303883
Local:           -3.094094
--------------------------
Free energy:   -118.878343
Extrapolated:  -117.726402

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32482    1.44061
  0   307     -0.26827    1.18796
  0   308     -0.25332    1.11497
  0   309     -0.21451    0.92159

  1   306     -0.27230    1.20735
  1   307     -0.25541    1.12526
  1   308     -0.22040    0.95090
  1   309     -0.19284    0.81524


Fermi level: -0.23022

No gap

Forces in eV/Ang:
  0 Pd    0.00110    0.00724   -0.01068
  1 Pd   -0.00249    0.00002   -0.00637
  2 Au    0.00127    0.00211    0.00304
  3 Pd   -0.00027   -0.00611    0.00570
  4 Pd    0.00145    0.00151   -0.01914
  5 Pd   -0.00061    0.01231    0.00298
  6 Pd   -0.00351   -0.01117    0.01037
  7 Au   -0.00122    0.00967   -0.01110
  8 Pd    0.00734   -0.00056    0.00020
  9 Pd   -0.00373   -0.00875    0.00812
 10 Au    0.00203   -0.00197   -0.01543
 11 Au    0.00030   -0.00194    0.01116
 12 Pd    0.00447   -0.00453   -0.00376
 13 Pd    0.00404    0.00685   -0.00579
 14 Pd    0.01079   -0.00227    0.01333
 15 Pd    0.00100   -0.00930    0.00839
 16 Pd   -0.01718    0.00982   -0.01288
 17 Au    0.00730   -0.00909    0.02123
 18 Pd   -0.00019   -0.00250   -0.00019
 19 Pd    0.00092    0.00263    0.00948
 20 Pd   -0.00136   -0.00525    0.00517
 21 Pd    0.00196    0.00347    0.00783
 22 Au    0.00125   -0.00125    0.00595
 23 Pd    0.00032    0.00368   -0.00311
 24 Pd   -0.00326   -0.00259   -0.00090
 25 Pd   -0.00242    0.00254   -0.00959
 26 Au    0.00099    0.00536   -0.01006
 27 Au   -0.00463   -0.00311   -0.00431
 28 Pd    0.00577   -0.01853   -0.01527
 29 Pd   -0.00242    0.01141    0.00464
 30 Pd   -0.00515   -0.00268    0.01330
 31 Pd    0.00345   -0.00305   -0.00804
 32 Pd   -0.00106   -0.00150    0.00392
 33 Pd   -0.00539   -0.00318    0.00904
 34 Pd   -0.00422    0.00372    0.00573
 35 Pd   -0.00977   -0.00261    0.00540
 36 Pd   -0.00164   -0.00497   -0.01246
 37 Pd    0.02086    0.00457   -0.00296
 38 Pd   -0.00225    0.01819    0.00182
 39 Pd   -0.00058    0.00045    0.00557
 40 Pd    0.00584   -0.00282    0.00169

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.577    22.577   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.000    91.000   1.3% ||
Hamiltonian:                                15.632     0.088   0.0% |
 Atomic:                                     4.836     4.063   0.1% |
  XC Correction:                             0.773     0.773   0.0% |
 Calculate atomic Hamiltonians:              7.054     7.054   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 3.594     3.594   0.1% |
LCAO initialization:                        75.673     0.342   0.0% |
 LCAO eigensolver:                           6.461     0.002   0.0% |
  Calculate projections:                     0.039     0.039   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.356     0.356   0.0% |
  Potential matrix:                          5.979     5.979   0.1% |
  Sum over cells:                            0.043     0.043   0.0% |
 LCAO to grid:                              67.087    67.087   1.0% |
 Set positions (LCAO WFS):                   1.782     0.787   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.706     0.706   0.0% |
  ST tci:                                    0.220     0.220   0.0% |
  mktci:                                     0.066     0.066   0.0% |
PWDescriptor:                                0.703     0.703   0.0% |
Redistribute:                                0.034     0.034   0.0% |
SCF-cycle:                                6562.182   168.758   2.5% ||
 Davidson:                                5531.547   967.181  14.2% |-----|
  Apply H:                                 609.487   597.256   8.8% |---|
   HMM T:                                   12.231    12.231   0.2% |
  Subspace diag:                           995.500     0.036   0.0% |
   calc_h_matrix:                          760.913   149.986   2.2% ||
    Apply H:                               610.927   598.139   8.8% |---|
     HMM T:                                 12.788    12.788   0.2% |
   diagonalize:                             22.996    22.996   0.3% |
   rotate_psi:                             211.555   211.555   3.1% ||
  calc. matrices:                         2077.620   897.831  13.2% |----|
   Apply H:                               1179.789  1156.311  17.0% |------|
    HMM T:                                  23.479    23.479   0.3% |
  diagonalize:                             527.441   527.441   7.7% |--|
  rotate_psi:                              354.319   354.319   5.2% |-|
 Density:                                  569.077     0.008   0.0% |
  Atomic density matrices:                   1.450     1.450   0.0% |
  Mix:                                     204.384   204.384   3.0% ||
  Multipole moments:                         0.112     0.112   0.0% |
  Pseudo density:                          363.123   363.116   5.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              273.563     1.798   0.0% |
  Atomic:                                   36.431    19.582   0.3% |
   XC Correction:                           16.849    16.849   0.2% |
  Calculate atomic Hamiltonians:           153.735   153.735   2.3% ||
  Communicate:                               0.031     0.031   0.0% |
  Poisson:                                   1.340     1.340   0.0% |
  XC 3D grid:                               80.227    80.227   1.2% |
 Orthonormalize:                            19.237     0.003   0.0% |
  calc_s_matrix:                             3.437     3.437   0.1% |
  inverse-cholesky:                          0.307     0.307   0.0% |
  projections:                              10.302    10.302   0.2% |
  rotate_psi_s:                              5.189     5.189   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.110    38.110   0.6% |
-------------------------------------------------------------------
Total:                                              6805.913 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:08:13 2023
