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

User:   lacmarco@node250.cluster
Date:   Mon Mar 27 11:14:47 2023
Arch:   x86_64
Pid:    80889
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -8661686.411014

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 184.16 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       |  
 |    |    Au        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    PdAu      Pd   |  
 |   Au     Pd Au     Au  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Au     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 11:17:17  -151.299267
iter:   2 11:18:09  -142.195807  -1.30  -1.21
iter:   3 11:19:00  -136.735208  -1.63  -1.27
iter:   4 11:19:52  -162.438509  -0.57  -1.31
iter:   5 11:20:45  -124.762083  -1.17  -1.36
iter:   6 11:21:38  -122.590373  -1.87  -1.80
iter:   7 11:22:31  -121.142293  -2.37  -1.78
iter:   8 11:23:24  -118.296617  -2.12  -1.84
iter:   9 11:24:17  -117.817566  -2.38  -1.95
iter:  10 11:25:10  -117.638608  -2.79  -2.01
iter:  11 11:26:04  -117.369614  -2.51  -2.06
iter:  12 11:26:58  -117.366813c -3.21  -2.19
iter:  13 11:27:51  -117.731038  -3.06  -2.26
iter:  14 11:28:45  -117.190453  -3.10  -2.21
iter:  15 11:29:39  -117.304118  -3.50  -2.42
iter:  16 11:30:32  -117.112228c -3.09  -2.47
iter:  17 11:31:26  -117.087086c -4.10  -2.76
iter:  18 11:32:19  -117.100575c -4.21  -2.88
iter:  19 11:33:12  -117.076777c -4.29  -2.87
iter:  20 11:34:05  -117.078090c -4.72  -3.12
iter:  21 11:34:58  -117.073177c -4.78  -3.15
iter:  22 11:35:50  -117.072627c -5.10  -3.31
iter:  23 11:36:43  -117.072084c -5.27  -3.45
iter:  24 11:37:36  -117.071635c -5.53  -3.56
iter:  25 11:38:30  -117.071918c -5.65  -3.65
iter:  26 11:39:23  -117.071755c -5.74  -3.68
iter:  27 11:40:16  -117.071797c -6.17  -3.78
iter:  28 11:41:10  -117.071466c -5.93  -3.86
iter:  29 11:42:04  -117.071288c -6.63  -4.04c
iter:  30 11:42:57  -117.071214c -6.84  -4.33c
iter:  31 11:43:51  -117.071148c -6.86  -4.39c
iter:  32 11:44:45  -117.071143c -7.36  -4.47c
iter:  33 11:45:39  -117.071168c -7.17  -4.58c
iter:  34 11:46:33  -117.071142c -7.71c -4.43c

Converged after 34 iterations.

Dipole moment: (-3.294617, -0.125392, 0.189266) |e|*Ang

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

Kinetic:       -183.534708
Potential:      +12.142038
External:        +0.000000
XC:             +58.563238
Entropy (-ST):   -2.289224
Local:           -3.097099
--------------------------
Free energy:   -118.215754
Extrapolated:  -117.071142

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25781    1.39372
  0   307     -0.23484    1.29254
  0   308     -0.21412    1.19518
  0   309     -0.18609    1.05752

  1   306     -0.21095    1.17987
  1   307     -0.20333    1.14277
  1   308     -0.18017    1.02796
  1   309     -0.15734    0.91405


Fermi level: -0.17458

No gap

Forces in eV/Ang:
  0 Pd    0.13206   -0.00517    0.09054
  1 Pd   -0.11554    0.00146    0.06090
  2 Pd    0.11406    0.11038   -0.34121
  3 Pd   -0.24176   -0.11616   -0.24563
  4 Pd    0.00521   -0.26907   -0.01800
  5 Au   -0.16634    0.18380   -0.01579
  6 Pd   -0.15586   -0.05545    0.15411
  7 Au   -0.22829   -0.16567    0.15661
  8 Pd   -0.10722   -0.00183   -0.10005
  9 Pd    0.04947    0.11043    0.29874
 10 Pd   -0.00197    0.00263    0.24173
 11 Pd   -0.11562    0.00095    0.10054
 12 Pd    0.10849   -0.10861   -0.07900
 13 Pd   -0.22710    0.10969   -0.24690
 14 Pd    0.02756    0.29277   -0.02031
 15 Pd   -0.12541   -0.15032   -0.02873
 16 Pd   -0.15068    0.04376   -0.08594
 17 Pd    0.15782    0.11128   -0.04764
 18 Au   -0.10471    0.00039    0.58047
 19 Pd    0.04607   -0.09322    0.24162
 20 Pd    0.06312   -0.00393   -1.02236
 21 Pd   -0.11846   -0.00043   -0.16736
 22 Pd    0.11072    0.12935   -0.07741
 23 Au   -0.17050    0.16755   -0.49008
 24 Au    0.34026   -0.16271   -0.32353
 25 Pd    0.00116   -0.28647    0.28306
 26 Au    0.16729    0.17089    0.35161
 27 Pd    0.15523    0.25592    0.21182
 28 Pd    0.15677   -0.10935    0.07194
 29 Au    0.19060    0.00463    0.46615
 30 Pd   -0.04336   -0.00946   -0.10236
 31 Pd   -0.00169    0.00140   -0.04260
 32 Pd    0.11434   -0.12040   -0.03263
 33 Au   -0.16495   -0.16302   -0.12757
 34 Pd    0.24420    0.11183   -0.20139
 35 Pd   -0.01870    0.28215    0.23819
 36 Pd    0.12990   -0.13627    0.24938
 37 Pd    0.15378   -0.25548   -0.03875
 38 Pd   -0.11462    0.10713    0.15720
 39 Pd   -0.04441    0.00629    0.06357
 40 Pd   -0.03919    0.00830   -0.15416

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001415   -0.000517   10.009054    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982103    2.005594   10.006090    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999615    2.016485   11.971326    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969480   -0.011616   11.980884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988730   -0.026907   14.009094    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977023    2.023828   14.009316    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.972623    1.999903   16.031753    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.970828   -0.016567   16.032003    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977487   -0.000183   18.011785    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998604    2.016491   18.051664    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988012    4.011157   10.024173    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.982095    6.016437   10.010054    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999058    6.005481   11.997547    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.970947    4.021864   11.980757    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990965    4.040172   14.008863    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.981116    6.001310   14.008022    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.973141    6.020718   16.007748    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009438    4.022022   16.011578    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.977739    4.010933   18.079837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.998264    6.007020   18.045952    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999969    4.010502   19.925001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987258   -0.000043    9.983264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.993834    2.018383    9.992259    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.982054    2.022203   11.956440    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.016788   -0.016271   11.973095    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999220   -0.028647   14.039200    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.999491    2.022536   14.046056    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014627    2.031040   16.037524    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.998439   -0.010935   16.023536    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.018164    0.000463   18.068404    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.978426    2.004502   18.011554    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998935    4.011035    9.995740    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994196    6.004302    9.996737    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.982608    6.000041   11.992691    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.007182    4.022078   11.985308    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.997234    4.039110   14.034714    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.995752    6.002715   14.035833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014482    5.990794   16.012467    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.971300    4.021607   16.032062    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.994663    4.011524   18.028146    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978842    6.017172   18.006373    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 11:47:56  -123.072342  -1.40
iter:   2 11:48:50  -121.049399  -1.63  -1.86
iter:   3 11:49:45  -119.491355  -2.26  -1.99
iter:   4 11:50:40  -119.849150  -2.52  -2.03
iter:   5 11:51:35  -117.561658  -3.01  -1.98
iter:   6 11:52:30  -117.390250  -3.10  -2.52
iter:   7 11:53:25  -117.356931c -3.78  -2.64
iter:   8 11:54:17  -117.333547c -3.50  -2.71
iter:   9 11:55:10  -117.315743c -4.07  -2.86
iter:  10 11:56:05  -117.312739c -4.45  -2.99
iter:  11 11:56:59  -117.315348c -4.71  -3.09
iter:  12 11:57:53  -117.315158c -4.76  -3.09
iter:  13 11:58:47  -117.311745c -4.62  -3.17
iter:  14 11:59:41  -117.312391c -5.34  -3.42
iter:  15 12:00:35  -117.311308c -5.25  -3.44
iter:  16 12:01:27  -117.310279c -5.27  -3.58
iter:  17 12:02:22  -117.310325c -5.46  -3.81
iter:  18 12:03:16  -117.310190c -6.20  -3.82
iter:  19 12:04:09  -117.310153c -6.33  -3.85
iter:  20 12:05:03  -117.310092c -6.54  -4.00
iter:  21 12:05:57  -117.310104c -6.31  -4.16c
iter:  22 12:06:50  -117.310091c -6.87  -4.32c
iter:  23 12:07:44  -117.310092c -7.22  -4.41c
iter:  24 12:08:37  -117.310143c -7.13  -4.48c
iter:  25 12:09:31  -117.310107c -7.24  -4.40c
iter:  26 12:10:25  -117.310130c -7.39  -4.60c
iter:  27 12:11:19  -117.310128c -7.73c -4.69c

Converged after 27 iterations.

Dipole moment: (-2.222634, 4.980825, 0.177616) |e|*Ang

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

Kinetic:       -188.172735
Potential:      +16.051014
External:        +0.000000
XC:             +59.062695
Entropy (-ST):   -2.306104
Local:           -3.098050
--------------------------
Free energy:   -118.463180
Extrapolated:  -117.310128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25950    1.37946
  0   307     -0.23427    1.26665
  0   308     -0.21459    1.17311
  0   309     -0.19459    1.07470

  1   306     -0.21878    1.19334
  1   307     -0.19933    1.09823
  1   308     -0.18122    1.00801
  1   309     -0.16810    0.94248


Fermi level: -0.17962

No gap

Forces in eV/Ang:
  0 Pd    0.09555   -0.02699   -0.11606
  1 Pd   -0.10191    0.00766   -0.11995
  2 Pd   -0.03906    0.01145    0.01179
  3 Pd    0.00816    0.00695    0.03523
  4 Pd    0.00118   -0.01700   -0.09247
  5 Au    0.03096   -0.03436   -0.01644
  6 Pd    0.06579    0.10984    0.14719
  7 Au    0.11590    0.01120    0.16588
  8 Pd   -0.06152   -0.02280    0.03614
  9 Pd    0.03233   -0.11996    0.00399
 10 Pd    0.00124    0.03191   -0.03069
 11 Pd   -0.07409   -0.00754   -0.08073
 12 Pd    0.00788   -0.03119   -0.02168
 13 Pd   -0.03341    0.00181   -0.05599
 14 Pd   -0.00391    0.05365    0.04164
 15 Pd   -0.01452   -0.00785   -0.01052
 16 Pd    0.00617   -0.14865    0.13550
 17 Pd   -0.11239    0.02834    0.13508
 18 Au   -0.25014    0.02112    0.13011
 19 Pd    0.03275    0.10296    0.01191
 20 Pd    0.13571    0.00628   -0.38581
 21 Pd   -0.03737   -0.04414   -0.08544
 22 Pd    0.06541    0.06328   -0.09848
 23 Au    0.10359   -0.05391    0.13650
 24 Au   -0.10378    0.05704    0.04588
 25 Pd    0.02781    0.02829   -0.02057
 26 Au   -0.05935   -0.02038   -0.18550
 27 Pd   -0.07559   -0.06760    0.09513
 28 Pd   -0.05296   -0.02623    0.04224
 29 Au    0.02554   -0.01700    0.17691
 30 Pd   -0.01817    0.01041    0.00706
 31 Pd    0.00205    0.05734   -0.14565
 32 Pd    0.04688   -0.08017   -0.09578
 33 Au    0.06042    0.04268    0.00033
 34 Pd    0.00063   -0.01563    0.03667
 35 Pd    0.02627   -0.02339   -0.11326
 36 Pd   -0.01052   -0.01220   -0.06840
 37 Pd   -0.02624    0.06730    0.13908
 38 Pd    0.09982    0.03581    0.21130
 39 Pd    0.11081    0.02999    0.02923
 40 Pd   -0.01813   -0.00803   -0.01408

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014330   -0.003506    9.998517    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.968847    2.006442    9.994530    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997785    2.019974   11.965581    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.965390   -0.013258   11.979604    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988963   -0.034245   13.998849    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976915    2.023931   14.007236    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.976450    2.010496   16.050637    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.978520   -0.018771   16.052934    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.968715   -0.002655   18.013590    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.003072    2.005946   18.058223    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988103    4.014620   10.025858    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.971809    6.015652   10.003496    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.002127    5.999921   11.993609    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.962717    4.024309   11.969710    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991113    4.051912   14.012894    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.976991    5.997387   14.006309    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.970707    6.005740   16.020455    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000675    4.027333   16.025027    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.948874    4.013197   18.105648    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.002707    6.016103   18.052183    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.015759    4.011091   19.862810    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.980835   -0.004766    9.970704    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.003092    2.027796    9.980153    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989618    2.019885   11.960959    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.012689   -0.013518   11.971354    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.002214   -0.031506   14.042814    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.996586    2.023868   14.033462    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.009740    2.029074   16.052031    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.996001   -0.015981   16.029524    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.024804   -0.001258   18.096867    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.975595    2.005419   18.010206    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999119    4.017188    9.979310    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.001551    5.993268    9.985838    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.985676    6.001253   11.990108    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.012261    4.022705   11.985091    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999656    4.042403   14.027507    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.997295    5.998615   14.033646    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.014836    5.992738   16.026526    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979608    4.027630   16.057856    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.005585    4.014856   18.032573    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.976102    6.016485   18.001705    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 12:12:42  -121.320103  -2.00
iter:   2 12:13:42  -155.910057  -1.33  -1.91
iter:   3 12:14:37  -121.112289  -1.85  -1.45
iter:   4 12:15:31  -118.012713  -2.40  -2.05
iter:   5 12:16:27  -117.508175  -3.01  -2.43
iter:   6 12:17:24  -117.480099  -4.00  -2.67
iter:   7 12:18:21  -117.389087c -3.46  -2.74
iter:   8 12:19:17  -117.382543c -4.48  -2.96
iter:   9 12:20:15  -117.371984c -4.26  -3.07
iter:  10 12:21:11  -117.370262c -4.58  -3.26
iter:  11 12:22:06  -117.369876c -5.22  -3.39
iter:  12 12:23:00  -117.372381c -5.10  -3.48
iter:  13 12:23:53  -117.370769c -5.52  -3.38
iter:  14 12:24:52  -117.370095c -5.50  -3.54
iter:  15 12:25:50  -117.369782c -6.05  -3.66
iter:  16 12:26:47  -117.369380c -6.03  -3.78
iter:  17 12:27:46  -117.369161c -6.00  -3.97
iter:  18 12:28:42  -117.369177c -6.25  -4.16c
iter:  19 12:29:34  -117.369245c -6.48  -4.14c
iter:  20 12:30:30  -117.369137c -6.77  -3.94
iter:  21 12:31:26  -117.369088c -7.25  -4.34c
iter:  22 12:32:23  -117.369070c -6.94  -4.48c
iter:  23 12:33:20  -117.369057c -7.43c -4.61c

Converged after 23 iterations.

Dipole moment: (-1.850530, 6.260881, 0.164339) |e|*Ang

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

Kinetic:       -190.796276
Potential:      +18.139334
External:        +0.000000
XC:             +59.542760
Entropy (-ST):   -2.308831
Local:           -3.100460
--------------------------
Free energy:   -118.523473
Extrapolated:  -117.369057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26763    1.39225
  0   307     -0.23771    1.25882
  0   308     -0.22066    1.17769
  0   309     -0.20005    1.07642

  1   306     -0.22623    1.20454
  1   307     -0.20363    1.09419
  1   308     -0.17993    0.97599
  1   309     -0.17481    0.95041


Fermi level: -0.18474

No gap

Forces in eV/Ang:
  0 Pd    0.00852   -0.02395   -0.06398
  1 Pd   -0.00623    0.00963   -0.04934
  2 Pd   -0.02128   -0.02376    0.03811
  3 Pd    0.05842    0.02908    0.02413
  4 Pd    0.02056    0.03230    0.05302
  5 Au    0.00524   -0.02769    0.04998
  6 Pd    0.03591    0.02748    0.00150
  7 Au    0.02536    0.01635   -0.00013
  8 Pd   -0.04991   -0.02327    0.03408
  9 Pd   -0.00608   -0.11895   -0.05442
 10 Pd   -0.00682    0.02031   -0.08511
 11 Pd   -0.01371   -0.00424   -0.06910
 12 Pd   -0.04758    0.04126   -0.02880
 13 Pd    0.07332   -0.04604   -0.01588
 14 Pd   -0.01293   -0.06320    0.04406
 15 Pd    0.04120    0.03788    0.04395
 16 Pd    0.05648   -0.00685    0.07975
 17 Pd   -0.05014   -0.01305    0.11120
 18 Au   -0.13484    0.00780    0.08320
 19 Pd   -0.00961    0.11212   -0.04141
 20 Pd    0.11200    0.00376   -0.06911
 21 Pd   -0.01887   -0.01465   -0.02171
 22 Pd    0.01882    0.02194   -0.05189
 23 Au   -0.00905   -0.01204   -0.03212
 24 Au   -0.04337   -0.00072   -0.07353
 25 Pd   -0.01940    0.01837    0.00440
 26 Au    0.01538    0.00780    0.04514
 27 Pd   -0.02787   -0.03496   -0.01140
 28 Pd   -0.01891    0.03868   -0.02756
 29 Au    0.03443   -0.00576    0.13470
 30 Pd   -0.03455   -0.04043    0.04106
 31 Pd   -0.00830    0.01093   -0.05285
 32 Pd    0.02449   -0.01655   -0.04339
 33 Au    0.02610    0.02954   -0.04862
 34 Pd   -0.04601   -0.00524    0.00269
 35 Pd    0.00146   -0.03414    0.00391
 36 Pd   -0.02860    0.00810   -0.02098
 37 Pd   -0.04149    0.04145    0.03409
 38 Pd   -0.00572   -0.06416   -0.01700
 39 Pd    0.13829    0.01356   -0.04703
 40 Pd   -0.02938    0.05086    0.07679

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.020693   -0.007691    9.987248    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.962792    2.008003    9.984636    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995201    2.018800   11.966222    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.969979   -0.010813   11.980577    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991787   -0.034374   14.002309    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.976364    2.021649   14.013020    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.981320    2.017228   16.058215    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.982756   -0.018549   16.060994    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.958451   -0.006556   18.017955    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004111    1.987573   18.055393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987220    4.018463   10.016953    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.965752    6.014840    9.992944    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.997661    6.002727   11.987934    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.968004    4.019847   11.962162    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989658    4.049600   14.019890    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.980143    5.999987   14.011324    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.976250    6.000188   16.034557    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992306    4.028183   16.043796    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.920772    4.014978   18.129385    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.003248    6.033215   18.050546    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.036214    4.011753   19.825661    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.975359   -0.008265    9.962463    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.009447    2.034747    9.968738    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989695    2.018745   11.954667    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.008083   -0.013882   11.958738    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.000658   -0.032113   14.046646    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.998864    2.026578   14.037788    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.005574    2.025671   16.056876    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.993838   -0.013349   16.028398    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.032926   -0.002554   18.127442    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969788    2.000326   18.014429    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998073    4.020680    9.966588    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008047    5.986555    9.976269    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988935    6.004365   11.981918    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.009654    4.023033   11.983912    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.000516    4.041043   14.027362    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994980    5.997334   14.031965    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010601    5.996991   16.035399    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980777    4.021949   16.065309    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027111    4.017793   18.028304    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.971036    6.023021   18.009159    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 12:34:46  -119.845202  -2.23
iter:   2 12:35:43  -145.307021  -1.53  -2.02
iter:   3 12:36:39  -119.985286  -2.08  -1.52
iter:   4 12:37:36  -117.691746  -2.58  -2.15
iter:   5 12:38:31  -117.448661  -3.32  -2.55
iter:   6 12:39:27  -117.490811c -4.07  -2.84
iter:   7 12:40:22  -117.412379c -4.11  -2.72
iter:   8 12:41:13  -117.402762c -4.41  -3.06
iter:   9 12:42:09  -117.400127c -4.69  -3.24
iter:  10 12:43:06  -117.398817c -5.23  -3.39
iter:  11 12:44:03  -117.398813c -5.55  -3.48
iter:  12 12:44:59  -117.398137c -5.45  -3.53
iter:  13 12:45:56  -117.398284c -5.68  -3.73
iter:  14 12:46:53  -117.398337c -6.12  -3.92
iter:  15 12:47:51  -117.398093c -6.08  -3.82
iter:  16 12:48:43  -117.397908c -6.35  -4.08c
iter:  17 12:49:38  -117.397826c -6.47  -4.19c
iter:  18 12:50:35  -117.397810c -6.74  -4.32c
iter:  19 12:51:30  -117.397761c -7.23  -4.46c
iter:  20 12:52:27  -117.397783c -7.28  -4.58c
iter:  21 12:53:24  -117.397780c -7.27  -4.63c
iter:  22 12:54:22  -117.397795c -7.83c -4.80c

Converged after 22 iterations.

Dipole moment: (-1.730241, 6.648300, 0.151866) |e|*Ang

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

Kinetic:       -194.291171
Potential:      +21.011400
External:        +0.000000
XC:             +60.138792
Entropy (-ST):   -2.306947
Local:           -3.103343
--------------------------
Free energy:   -118.551268
Extrapolated:  -117.397795

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27931    1.40817
  0   307     -0.24462    1.25428
  0   308     -0.22785    1.17430
  0   309     -0.20695    1.07151

  1   306     -0.23602    1.21363
  1   307     -0.21164    1.09476
  1   308     -0.18602    0.96696
  1   309     -0.18160    0.94492


Fermi level: -0.19263

No gap

Forces in eV/Ang:
  0 Pd   -0.01149    0.00233   -0.02723
  1 Pd    0.00717    0.00122   -0.02269
  2 Pd   -0.00630   -0.02087    0.01588
  3 Pd    0.01904    0.00982    0.00066
  4 Pd   -0.01806    0.01133    0.03702
  5 Au    0.01697    0.01763    0.02111
  6 Pd    0.00279   -0.01619    0.01704
  7 Au   -0.00311    0.02216   -0.03127
  8 Pd   -0.03479    0.00008    0.02672
  9 Pd   -0.02467   -0.04308   -0.02029
 10 Pd    0.00436   -0.00379   -0.04935
 11 Pd    0.01076   -0.00401   -0.03061
 12 Pd    0.00832    0.01352    0.02187
 13 Pd    0.02660   -0.00212    0.02600
 14 Pd    0.02392   -0.01159   -0.00351
 15 Pd    0.01568   -0.01249    0.00511
 16 Pd   -0.00976    0.02427    0.01843
 17 Pd    0.00013   -0.02296    0.07972
 18 Au   -0.00681   -0.00767    0.06131
 19 Pd   -0.02009    0.04077    0.00077
 20 Pd    0.07222   -0.00140    0.02951
 21 Pd   -0.01223    0.00402   -0.02446
 22 Pd   -0.00093    0.00266   -0.02045
 23 Au    0.00341   -0.00310   -0.03576
 24 Au    0.00238    0.03220   -0.02967
 25 Pd    0.01188    0.02513   -0.02965
 26 Au   -0.00868   -0.03633    0.00573
 27 Pd   -0.00539   -0.02978   -0.01989
 28 Pd   -0.00845    0.01129   -0.01228
 29 Au    0.01105    0.00564    0.06894
 30 Pd   -0.01896   -0.05713    0.04848
 31 Pd   -0.00289   -0.00484   -0.02688
 32 Pd   -0.00127    0.00383   -0.04310
 33 Au   -0.01908   -0.00695   -0.02728
 34 Pd   -0.02847   -0.01935   -0.00852
 35 Pd   -0.03242   -0.01610    0.02972
 36 Pd   -0.00181    0.02241    0.01581
 37 Pd    0.00663    0.01754   -0.00432
 38 Pd   -0.01949   -0.00286   -0.06495
 39 Pd    0.07711    0.00111   -0.05079
 40 Pd   -0.02197    0.05317    0.06060

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.023000   -0.008983    9.978547    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.959896    2.008749    9.976778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993399    2.016106   11.967407    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.973088   -0.009102   11.980452    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989943   -0.034248   14.007004    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978505    2.023847   14.017344    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983508    2.018351   16.066054    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984453   -0.015776   16.062192    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.948977   -0.008014   18.023259    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.001551    1.974627   18.053048    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.987634    4.019523   10.007813    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.963871    6.013901    9.984604    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998293    6.004449   11.988872    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971754    4.018844   11.961843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992838    4.049518   14.021917    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.982492    5.998045   14.013130    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.975755    5.999846   16.043094    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.988790    4.026030   16.062791    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.907268    4.014706   18.149760    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.001217    6.045260   18.051507    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.055072    4.011820   19.808542    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970880   -0.009401    9.954372    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.012683    2.038721    9.960548    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.991263    2.017789   11.947873    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.006893   -0.008976   11.950282    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.002474   -0.029372   14.044240    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.997922    2.022381   14.038147    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003021    2.020330   16.057884    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.991784   -0.011921   16.027346    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.038068   -0.002353   18.151108    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964903    1.990671   18.022377    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.997392    4.021928    9.956427    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.010964    5.983347    9.965497    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.987330    6.004204   11.975104    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.005862    4.020505   11.982073    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996354    4.039163   14.030787    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.994482    5.999457   14.033759    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010656    6.000759   16.039439    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.979457    4.021087   16.062181    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.046063    4.019310   18.020463    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965930    6.032525   18.019171    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 12:55:47  -118.260760  -2.53
iter:   2 12:56:44  -128.074246  -2.02  -2.25
iter:   3 12:57:41  -118.146916  -2.47  -1.75
iter:   4 12:59:09  -117.468289  -3.07  -2.36
iter:   5 13:00:04  -117.425821  -3.76  -2.83
iter:   6 13:00:57  -117.426002c -4.49  -3.03
iter:   7 13:01:48  -117.413318c -4.88  -3.06
iter:   8 13:02:43  -117.410403c -4.67  -3.32
iter:   9 13:03:37  -117.410270c -5.37  -3.54
iter:  10 13:04:33  -117.409440c -5.81  -3.59
iter:  11 13:05:28  -117.409755c -5.87  -3.74
iter:  12 13:06:21  -117.409433c -5.85  -3.80
iter:  13 13:07:17  -117.409470c -6.23  -4.00c
iter:  14 13:08:12  -117.409380c -6.61  -4.15c
iter:  15 13:09:04  -117.409333c -6.41  -4.11c
iter:  16 13:09:52  -117.409340c -6.66  -4.33c
iter:  17 13:10:44  -117.409236c -7.32  -4.33c
iter:  18 13:11:37  -117.409259c -7.32  -4.43c
iter:  19 13:12:29  -117.409225c -7.12  -4.49c
iter:  20 13:13:25  -117.409242c -7.86c -4.68c

Converged after 20 iterations.

Dipole moment: (-1.710372, 6.190618, 0.144272) |e|*Ang

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

Kinetic:       -197.280586
Potential:      +23.469625
External:        +0.000000
XC:             +60.667446
Entropy (-ST):   -2.303904
Local:           -3.113776
--------------------------
Free energy:   -118.561194
Extrapolated:  -117.409242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28776    1.42117
  0   307     -0.24958    1.25262
  0   308     -0.23175    1.16749
  0   309     -0.21199    1.07017

  1   306     -0.24324    1.22270
  1   307     -0.21733    1.09665
  1   308     -0.19150    0.96785
  1   309     -0.18529    0.93684


Fermi level: -0.19794

No gap

Forces in eV/Ang:
  0 Pd   -0.01499    0.00450    0.00844
  1 Pd    0.00905    0.00448    0.00975
  2 Pd    0.02351    0.00630   -0.00432
  3 Pd   -0.01263    0.00354   -0.00656
  4 Pd    0.00268    0.00514    0.01241
  5 Au   -0.00479    0.01282   -0.00396
  6 Pd   -0.03956   -0.00721    0.00175
  7 Au   -0.00955   -0.01616   -0.03214
  8 Pd   -0.00382    0.00587    0.01213
  9 Pd   -0.01469    0.01485    0.02373
 10 Pd    0.01197   -0.00780    0.00834
 11 Pd    0.00785   -0.00549    0.00224
 12 Pd   -0.00202    0.00140    0.00254
 13 Pd   -0.00830   -0.00461    0.00296
 14 Pd    0.00060   -0.00964   -0.00063
 15 Pd    0.00505   -0.00022    0.02061
 16 Pd   -0.01615    0.01322    0.00108
 17 Pd    0.01126   -0.00083    0.03709
 18 Au    0.01838   -0.00540    0.01102
 19 Pd   -0.01448   -0.00480    0.01244
 20 Pd    0.05047   -0.00826    0.04180
 21 Pd   -0.00080    0.00634   -0.01160
 22 Pd   -0.00516   -0.00492   -0.00776
 23 Au   -0.01883    0.01498   -0.03253
 24 Au    0.01523   -0.02793   -0.02584
 25 Pd   -0.00300   -0.00722   -0.03478
 26 Au    0.00468    0.00538    0.00703
 27 Pd    0.02410   -0.01624    0.00170
 28 Pd   -0.01091    0.00059    0.01490
 29 Au   -0.03120    0.00600    0.00866
 30 Pd    0.00538   -0.01419    0.01763
 31 Pd   -0.00503   -0.01155   -0.00163
 32 Pd   -0.00735    0.01784    0.00665
 33 Au    0.01074   -0.00668   -0.00501
 34 Pd    0.00273    0.00900   -0.00438
 35 Pd   -0.00783    0.00331    0.02184
 36 Pd   -0.00703    0.00759   -0.01426
 37 Pd    0.00208    0.02107   -0.01676
 38 Pd    0.02116   -0.00152   -0.03121
 39 Pd    0.00774   -0.01066   -0.02396
 40 Pd    0.00668    0.00856    0.02451

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.021884   -0.008757    9.977804    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.960242    2.009374    9.976308    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.995530    2.016378   11.967394    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.972345   -0.008356   11.980012    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.989987   -0.033512   14.008751    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.978499    2.025316   14.017478    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.979779    2.018120   16.067711    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.984190   -0.017015   16.059237    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.947098   -0.007648   18.025540    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.999638    1.973958   18.055125    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989020    4.018917   10.007162    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964314    6.013136    9.983333    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998092    6.004831   11.989263    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.971434    4.018108   11.962119    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993311    4.048386   14.022293    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.983432    5.997845   14.015658    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.974047    6.000736   16.044933    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.989046    4.025647   16.070046    ( 0.0000,  0.0000,  0.0000)
  18 Au     2.906638    4.014143   18.153839    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.999405    6.046843   18.052867    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.063709    4.010940   19.810243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.970127   -0.009007    9.951799    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.012701    2.038850    9.958268    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989864    2.019008   11.944134    ( 0.0000,  0.0000,  0.0000)
  24 Au     1.007807   -0.011074   11.946618    ( 0.0000,  0.0000,  0.0000)
  25 Pd     7.002481   -0.029480   14.039784    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.997994    2.022201   14.038115    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004959    2.017370   16.058366    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.989997   -0.011652   16.028926    ( 0.0000,  0.0000,  0.0000)
  29 Au     7.035287   -0.001722   18.155635    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.964781    1.987788   18.025543    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.996747    4.021015    9.954370    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.010634    5.984692    9.964430    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.988622    6.003711   11.973684    ( 0.0000,  0.0000,  0.0000)
  34 Pd     1.005447    4.021013   11.981603    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995010    4.038973   14.033131    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.993498    6.000655   14.032016    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.010683    6.004035   16.038644    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982026    4.020822   16.058872    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.049990    4.018440   18.016760    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.965919    6.034775   18.023362    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  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 13:14:48  -117.521317  -3.53
iter:   2 13:15:42  -120.410704  -2.78  -2.65
iter:   3 13:16:37  -117.475923  -3.15  -2.00
iter:   4 13:17:33  -117.415441  -4.04  -2.87
iter:   5 13:18:23  -117.412864c -4.80  -3.49
iter:   6 13:19:14  -117.412355c -5.50  -3.61
iter:   7 13:20:09  -117.411921c -5.75  -3.89
iter:   8 13:21:01  -117.411906c -6.17  -4.01c
iter:   9 13:21:50  -117.411881c -6.47  -4.12c
iter:  10 13:22:41  -117.412087c -6.63  -4.25c
iter:  11 13:23:29  -117.411898c -6.79  -4.16c
iter:  12 13:24:15  -117.411852c -7.13  -4.49c
iter:  13 13:25:11  -117.411911c -7.52c -4.62c

Converged after 13 iterations.

Dipole moment: (-1.709288, 6.193931, 0.143200) |e|*Ang

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

Kinetic:       -198.389123
Potential:      +24.424624
External:        +0.000000
XC:             +60.824892
Entropy (-ST):   -2.303373
Local:           -3.120618
--------------------------
Free energy:   -118.563598
Extrapolated:  -117.411911

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28949    1.42408
  0   307     -0.25074    1.25327
  0   308     -0.23228    1.16504
  0   309     -0.21314    1.07076

  1   306     -0.24483    1.22538
  1   307     -0.21867    1.09823
  1   308     -0.19262    0.96831
  1   309     -0.18547    0.93265


Fermi level: -0.19896

No gap

Forces in eV/Ang:
  0 Pd    0.00140    0.00208   -0.00218
  1 Pd   -0.00221   -0.00137   -0.00898
  2 Pd   -0.00740    0.00116   -0.00341
  3 Pd   -0.00806   -0.01398   -0.00618
  4 Pd   -0.00803   -0.00149   -0.00335
  5 Au    0.00060    0.01023    0.01479
  6 Pd   -0.00319   -0.00603    0.00066
  7 Au   -0.00819    0.00710    0.00175
  8 Pd    0.01175    0.00341    0.00953
  9 Pd   -0.00734    0.00216    0.00695
 10 Pd   -0.00020   -0.00035    0.00453
 11 Pd    0.00194    0.00012    0.00482
 12 Pd    0.01507   -0.00755    0.00672
 13 Pd   -0.00418    0.02022    0.00994
 14 Pd    0.00408    0.01077    0.00413
 15 Pd   -0.00674   -0.01358   -0.00098
 16 Pd   -0.01352    0.00095   -0.00642
 17 Pd    0.00472   -0.00450    0.00763
 18 Au    0.02538    0.00003    0.00890
 19 Pd   -0.00428   -0.00826    0.01464
 20 Pd    0.03642   -0.00157    0.01642
 21 Pd   -0.00628    0.00111   -0.01319
 22 Pd    0.00274    0.00226   -0.00218
 23 Au    0.00841    0.00424   -0.00180
 24 Au    0.00990    0.01117    0.00212
 25 Pd    0.00183    0.00585   -0.02361
 26 Au   -0.00562   -0.00350   -0.02122
 27 Pd    0.00266   -0.01005    0.00308
 28 Pd   -0.01379   -0.01015    0.00543
 29 Au   -0.03051   -0.00058    0.00151
 30 Pd   -0.00398   -0.00077    0.01759
 31 Pd    0.00074    0.00006   -0.00946
 32 Pd    0.00064   -0.00267   -0.00882
 33 Au   -0.01603   -0.01252    0.00027
 34 Pd    0.00787   -0.00607   -0.00433
 35 Pd   -0.00283    0.00187    0.01371
 36 Pd    0.00579    0.00091    0.00144
 37 Pd    0.01280    0.00417    0.00372
 38 Pd    0.00497    0.01492    0.00128
 39 Pd    0.00591   -0.00051   -0.01651
 40 Pd   -0.00741   -0.00341    0.01017

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    20.617    20.617   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    103.938   103.938   1.3% ||
Hamiltonian:                                15.520     0.080   0.0% |
 Atomic:                                     3.575     2.458   0.0% |
  XC Correction:                             1.117     1.117   0.0% |
 Calculate atomic Hamiltonians:              7.371     7.371   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.056     0.056   0.0% |
 XC 3D grid:                                 4.427     4.427   0.1% |
LCAO initialization:                        79.177     0.490   0.0% |
 LCAO eigensolver:                           7.254     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.340     0.340   0.0% |
  Potential matrix:                          6.786     6.786   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              69.841    69.841   0.9% |
 Set positions (LCAO WFS):                   1.594     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.892     0.892   0.0% |
  ST tci:                                    0.293     0.293   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.682     0.682   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                7581.160   423.713   5.4% |-|
 Davidson:                                6291.449  1323.222  16.9% |------|
  Apply H:                                 583.814   572.227   7.3% |--|
   HMM T:                                   11.587    11.587   0.1% |
  Subspace diag:                          1064.888     0.042   0.0% |
   calc_h_matrix:                          760.960   171.682   2.2% ||
    Apply H:                               589.279   576.337   7.3% |--|
     HMM T:                                 12.942    12.942   0.2% |
   diagonalize:                             28.059    28.059   0.4% |
   rotate_psi:                             275.826   275.826   3.5% ||
  calc. matrices:                         2242.048  1079.390  13.8% |-----|
   Apply H:                               1162.658  1138.756  14.5% |-----|
    HMM T:                                  23.902    23.902   0.3% |
  diagonalize:                             565.611   565.611   7.2% |--|
  rotate_psi:                              511.865   511.865   6.5% |--|
 Density:                                  516.833     0.008   0.0% |
  Atomic density matrices:                   1.925     1.925   0.0% |
  Mix:                                     194.732   194.732   2.5% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          320.034   320.026   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              325.021     1.688   0.0% |
  Atomic:                                   75.299    50.326   0.6% |
   XC Correction:                           24.973    24.973   0.3% |
  Calculate atomic Hamiltonians:           152.808   152.808   1.9% ||
  Communicate:                               0.054     0.054   0.0% |
  Poisson:                                   1.141     1.141   0.0% |
  XC 3D grid:                               94.030    94.030   1.2% |
 Orthonormalize:                            24.146     0.003   0.0% |
  calc_s_matrix:                             3.700     3.700   0.0% |
  inverse-cholesky:                          0.541     0.541   0.0% |
  projections:                              13.797    13.797   0.2% |
  rotate_psi_s:                              6.104     6.104   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      41.616    41.616   0.5% |
-------------------------------------------------------------------
Total:                                              7842.751 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 13:25:30 2023
