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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 11:08:53 2023
Arch:   x86_64
Pid:    43829
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: 184.38 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:11:28  -153.092185
iter:   2 11:12:29  -143.693827  -1.26  -1.20
iter:   3 11:13:29  -137.361916  -1.65  -1.26
iter:   4 11:14:37  -131.074391  -0.61  -1.30
iter:   5 11:15:33  -136.003727  -1.26  -1.60
iter:   6 11:16:29  -122.670474  -1.89  -1.60
iter:   7 11:17:25  -119.978689  -2.31  -1.83
iter:   8 11:18:20  -118.583320  -2.11  -1.91
iter:   9 11:19:17  -118.238453  -2.42  -1.99
iter:  10 11:20:12  -118.481189  -2.56  -2.07
iter:  11 11:21:13  -117.980421  -3.20  -2.07
iter:  12 11:22:18  -117.899496  -3.28  -2.18
iter:  13 11:23:12  -117.937168c -3.03  -2.28
iter:  14 11:24:11  -117.753707c -3.05  -2.33
iter:  15 11:25:05  -117.721536c -3.49  -2.61
iter:  16 11:25:58  -117.730914c -4.10  -2.74
iter:  17 11:26:51  -117.708549c -3.85  -2.76
iter:  18 11:27:45  -117.698742c -4.26  -2.90
iter:  19 11:28:39  -117.698092c -4.57  -3.01
iter:  20 11:29:30  -117.696046c -4.51  -3.03
iter:  21 11:30:24  -117.694732c -4.92  -3.11
iter:  22 11:31:19  -117.695418c -5.52  -3.19
iter:  23 11:32:23  -117.696449c -5.05  -3.22
iter:  24 11:33:16  -117.693913c -5.13  -3.32
iter:  25 11:34:09  -117.693907c -5.93  -3.76
iter:  26 11:35:10  -117.693841c -5.48  -3.88
iter:  27 11:36:03  -117.693871c -6.53  -4.11c
iter:  28 11:36:58  -117.693811c -7.01  -4.17c
iter:  29 11:37:52  -117.693784c -7.31  -4.22c
iter:  30 11:38:47  -117.693783c -6.94  -4.26c
iter:  31 11:39:56  -117.693785c -7.00  -4.31c
iter:  32 11:41:01  -117.693806c -7.27  -4.47c
iter:  33 11:41:57  -117.693834c -7.38  -4.56c
iter:  34 11:42:52  -117.693824c -7.93c -4.81c

Converged after 34 iterations.

Dipole moment: (-4.514608, -0.115417, 0.230627) |e|*Ang

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

Kinetic:       -192.550754
Potential:      +18.390200
External:        +0.000000
XC:             +60.665984
Entropy (-ST):   -2.292094
Local:           -3.053207
--------------------------
Free energy:   -118.839871
Extrapolated:  -117.693824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.27679    1.37604
  0   307     -0.26303    1.31548
  0   308     -0.24274    1.22144
  0   309     -0.18778    0.95042

  1   306     -0.21342    1.07843
  1   307     -0.19411    0.98205
  1   308     -0.17410    0.88251
  1   309     -0.14622    0.74812


Fermi level: -0.19770

No gap

Forces in eV/Ang:
  0 Pd   -0.15109    0.00069    0.14705
  1 Au   -0.18031   -0.18145   -0.68431
  2 Pd   -0.42158   -0.13082   -0.05580
  3 Pd   -0.11558   -0.23221    0.04318
  4 Pd    0.00460   -0.13626   -0.14350
  5 Au   -0.16558   -0.17150    0.39101
  6 Pd   -0.02189    0.08483    0.16660
  7 Pd    0.00172    0.02103    0.17376
  8 Pd    0.12540    0.18959   -0.02231
  9 Pd   -0.00113    0.01479    0.08888
 10 Pd   -0.29135   -0.00104    0.00868
 11 Au    0.00955    0.18654   -0.48417
 12 Pd   -0.30391    0.12406    0.08024
 13 Au   -0.17344    0.34486    0.05597
 14 Pd   -0.24606    0.13905    0.13558
 15 Pd    0.00346    0.10233    0.11260
 16 Pd    0.09998   -0.09376   -0.23061
 17 Pd    0.00273   -0.03800    0.00463
 18 Pd   -0.01625   -0.20618    0.11615
 19 Au    0.00107    0.11540    0.58585
 20 Pd   -0.00093   -0.05666   -1.05686
 21 Pd    0.14212   -0.13268    0.01502
 22 Pd    0.12634    0.01665    0.10482
 23 Au    0.57527   -0.18079   -0.11142
 24 Pd    0.12032   -0.10808   -0.08685
 25 Pd   -0.00303   -0.27420    0.00054
 26 Pd    0.12923    0.13111   -0.00669
 27 Pd    0.03266    0.08983    0.19709
 28 Au   -0.00152    0.21771   -0.07524
 29 Pd   -0.12713    0.18215   -0.02797
 30 Pd    0.00228    0.15285   -0.08935
 31 Pd    0.27335    0.12505   -0.11973
 32 Pd   -0.00734   -0.01751    0.26264
 33 Pd    0.30542    0.13191    0.07920
 34 Pd    0.12604    0.11286   -0.06340
 35 Pd    0.24109    0.26679    0.27519
 36 Pd   -0.00256   -0.13321   -0.19085
 37 Pd   -0.09320   -0.09453   -0.20673
 38 Pd   -0.00315   -0.17368    0.03231
 39 Pd    0.01800   -0.20196    0.11118
 40 Au   -0.00254   -0.18466    0.46796

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973101    0.000069   10.014705    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.975626    1.987303    9.931569    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.946052    1.992366   11.999868    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982099   -0.023221   12.009765    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988669   -0.013626   13.996545    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.977099    1.988298   14.049996    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.986020    2.013931   16.033003    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993829    0.002103   16.033719    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000749    0.018959   18.019560    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993544    2.006927   18.030679    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.959074    4.010791   10.000868    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.994612    6.034997    9.951583    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.957819    6.028749   12.013472    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.976313    4.045381   12.011045    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.963604    4.024800   14.024453    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994003    6.026576   14.022156    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998207    6.006966   15.993282    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993930    4.007095   16.016806    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.986585    3.990277   18.033406    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993764    6.027882   18.080375    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993564    4.005229   19.921552    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.013317   -0.013268   10.001502    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.995396    2.007113   10.010482    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.056631    1.987369   11.994306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994793   -0.010808   11.996763    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.998801   -0.027420   14.010950    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.995685    2.018558   14.010226    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.002371    2.014431   16.036052    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.982610    0.021771   16.008819    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986392    0.018215   18.018993    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982990    2.020733   18.012856    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.026439    4.023400    9.988027    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982028    6.014592   10.026264    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.029647    6.029534   12.013368    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995366    4.022181   11.999107    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.023214    4.037575   14.038415    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982506    6.003022   13.991810    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989785    6.006890   15.995670    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982447    3.993527   16.019574    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.000904    3.990700   18.032909    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982507    5.997877   18.068586    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:44:13  -124.080024  -1.43
iter:   2 11:45:20  -163.372310  -1.20  -1.84
iter:   3 11:46:14  -123.388555  -1.77  -1.41
iter:   4 11:47:09  -118.950167  -2.16  -1.92
iter:   5 11:48:04  -118.292059  -2.72  -2.27
iter:   6 11:49:00  -118.580255  -2.89  -2.45
iter:   7 11:49:53  -118.051319  -3.31  -2.28
iter:   8 11:50:47  -118.018687  -3.82  -2.69
iter:   9 11:51:41  -118.006796c -3.73  -2.78
iter:  10 11:52:34  -117.991721c -4.00  -2.85
iter:  11 11:53:32  -117.989073c -4.58  -3.01
iter:  12 11:54:48  -117.985720c -4.42  -3.10
iter:  13 11:55:44  -117.988947c -4.79  -3.29
iter:  14 11:56:57  -117.988395c -5.01  -3.29
iter:  15 11:58:07  -117.986054c -5.28  -3.35
iter:  16 11:59:12  -117.985641c -5.33  -3.52
iter:  17 12:00:08  -117.985096c -5.43  -3.71
iter:  18 12:01:04  -117.984999c -5.64  -3.77
iter:  19 12:01:59  -117.984931c -6.20  -3.84
iter:  20 12:02:54  -117.985290c -6.31  -3.88
iter:  21 12:03:49  -117.984872c -6.17  -3.77
iter:  22 12:04:45  -117.984738c -6.62  -4.01c
iter:  23 12:05:41  -117.984782c -6.76  -4.08c
iter:  24 12:06:35  -117.984783c -6.69  -4.13c
iter:  25 12:07:29  -117.984821c -6.73  -4.25c
iter:  26 12:08:24  -117.984837c -6.89  -4.28c
iter:  27 12:09:27  -117.984787c -6.95  -4.10c
iter:  28 12:10:20  -117.984823c -6.84  -4.39c
iter:  29 12:11:28  -117.984770c -7.44c -4.52c

Converged after 29 iterations.

Dipole moment: (-2.671741, 1.188316, 0.225228) |e|*Ang

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

Kinetic:       -198.907573
Potential:      +23.598468
External:        +0.000000
XC:             +61.569699
Entropy (-ST):   -2.289402
Local:           -3.100662
--------------------------
Free energy:   -119.129471
Extrapolated:  -117.984770

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29101    1.38947
  0   307     -0.27877    1.33632
  0   308     -0.24905    1.19869
  0   309     -0.20448    0.97852

  1   306     -0.21920    1.05208
  1   307     -0.20351    0.97367
  1   308     -0.18010    0.85757
  1   309     -0.15883    0.75531


Fermi level: -0.20878

No gap

Forces in eV/Ang:
  0 Pd   -0.07989   -0.03297    0.02811
  1 Au   -0.01453   -0.00348   -0.12479
  2 Pd    0.08790    0.03032    0.01093
  3 Pd    0.02795    0.05800   -0.05923
  4 Pd   -0.04251   -0.03737    0.02299
  5 Au    0.07555    0.04947   -0.16716
  6 Pd   -0.00891    0.01835    0.06513
  7 Pd   -0.00739   -0.06439    0.16889
  8 Pd    0.00087    0.05174   -0.03401
  9 Pd   -0.00382   -0.10573   -0.00278
 10 Pd   -0.07735    0.02539    0.01341
 11 Au   -0.00929    0.03920   -0.22894
 12 Pd    0.01296    0.00523   -0.03799
 13 Au    0.06071   -0.13408   -0.06013
 14 Pd   -0.00795   -0.00812    0.01623
 15 Pd   -0.01758    0.00431    0.01858
 16 Pd   -0.03358    0.00498    0.10078
 17 Pd   -0.00876    0.07416    0.10811
 18 Pd   -0.10104   -0.05189   -0.02334
 19 Au   -0.00380    0.21599    0.14234
 20 Pd   -0.00020   -0.13234   -0.46515
 21 Pd    0.05218   -0.06112   -0.00642
 22 Pd    0.09112    0.00905   -0.09886
 23 Au   -0.23431    0.08079    0.02680
 24 Pd    0.03570   -0.05053    0.04245
 25 Pd    0.00362    0.00644    0.00411
 26 Pd    0.02732    0.02230    0.04028
 27 Pd   -0.01170    0.01745   -0.00195
 28 Au    0.01841   -0.12639    0.05217
 29 Pd   -0.00279    0.04669   -0.03362
 30 Pd    0.00785    0.06410    0.04134
 31 Pd    0.03462    0.03687    0.03365
 32 Pd    0.00530   -0.00563    0.03722
 33 Pd   -0.02327   -0.01654   -0.03181
 34 Pd    0.01010    0.02333    0.01212
 35 Pd   -0.03265   -0.07218   -0.04886
 36 Pd    0.02118    0.02260    0.07101
 37 Pd    0.03370    0.00704    0.16347
 38 Pd    0.01596    0.05453    0.14044
 39 Pd    0.10165   -0.04877   -0.01981
 40 Au    0.00446   -0.02067    0.10727

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.961697   -0.003567   10.020311    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.970957    1.983836    9.906142    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.948617    1.993498   12.000129    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.983229   -0.020748   12.003946    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.984044   -0.020074   13.996651    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.982646    1.990858   14.038143    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.984663    2.017402   16.043038    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993041   -0.004663   16.055354    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002975    0.027903   18.015419    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993103    1.995481   18.031880    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.945569    4.013582   10.002499    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.993747    6.042501    9.918032    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.954091    6.031434   12.010632    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.980084    4.036404   12.005342    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.958546    4.026263   14.028551    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992117    6.028790   14.026123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996190    6.005925   16.000515    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993007    4.014655   16.028845    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975131    3.981035   18.032796    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.993362    6.053738   18.106071    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993526    3.989626   19.852143    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.021503   -0.022283   10.001047    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.007622    2.008397   10.001325    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.040478    1.993237   11.995379    ( 0.0000,  0.0000,  0.0000)
  24 Pd     1.000786   -0.018234   11.999985    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999150   -0.031363   14.011413    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.000902    2.023252   14.014568    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001631    2.017887   16.039183    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984620    0.011486   16.013314    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.983924    0.026474   18.014798    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983897    2.030420   18.015912    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.034911    4.029602    9.989716    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982489    6.013672   10.034842    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.032259    6.029945   12.011193    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.998624    4.026679   11.999372    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.023696    4.034119   14.037682    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984805    6.003260   13.996425    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991931    6.006063   16.010245    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.984159    3.996611   16.035659    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.012456    3.981874   18.032606    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982958    5.992454   18.088401    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:12:48  -121.778483  -2.15
iter:   2 12:13:57  -159.446540  -1.29  -1.92
iter:   3 12:15:03  -122.518040  -1.89  -1.43
iter:   4 12:16:17  -118.646418  -2.38  -2.02
iter:   5 12:17:21  -118.119259  -3.00  -2.45
iter:   6 12:18:18  -118.126521  -3.82  -2.84
iter:   7 12:19:09  -118.059431c -3.93  -2.79
iter:   8 12:20:11  -118.056657c -4.59  -3.11
iter:   9 12:21:17  -118.053027c -4.48  -3.16
iter:  10 12:22:23  -118.050481c -4.74  -3.35
iter:  11 12:23:16  -118.050470c -5.29  -3.46
iter:  12 12:24:11  -118.051742c -5.49  -3.51
iter:  13 12:25:06  -118.049561c -5.39  -3.39
iter:  14 12:26:02  -118.049899c -5.46  -3.72
iter:  15 12:26:58  -118.049446c -5.91  -3.72
iter:  16 12:28:15  -118.049204c -6.08  -3.93
iter:  17 12:29:18  -118.049087c -6.18  -4.10c
iter:  18 12:30:33  -118.049299c -6.33  -4.26c
iter:  19 12:31:59  -118.049068c -6.89  -4.11c
iter:  20 12:35:08  -118.049070c -7.27  -4.45c
iter:  21 12:36:05  -118.049093c -6.98  -4.54c
iter:  22 12:37:06  -118.049106c -7.39  -4.65c
iter:  23 12:38:00  -118.049128c -7.77c -4.78c

Converged after 23 iterations.

Dipole moment: (-2.256994, 2.477340, 0.216637) |e|*Ang

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

Kinetic:       -200.133869
Potential:      +24.476369
External:        +0.000000
XC:             +61.818540
Entropy (-ST):   -2.283628
Local:           -3.068354
--------------------------
Free energy:   -119.190942
Extrapolated:  -118.049128

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29955    1.39979
  0   307     -0.28469    1.33558
  0   308     -0.25556    1.20070
  0   309     -0.21277    0.98948

  1   306     -0.22432    1.04718
  1   307     -0.20680    0.95969
  1   308     -0.18556    0.85448
  1   309     -0.16386    0.75035


Fermi level: -0.21487

No gap

Forces in eV/Ang:
  0 Pd   -0.02515   -0.01864   -0.00027
  1 Au   -0.01034   -0.00255   -0.05963
  2 Pd    0.06593    0.01737   -0.00105
  3 Pd    0.01049   -0.00441   -0.08061
  4 Pd    0.03451    0.02987    0.05640
  5 Au   -0.02296   -0.01821    0.03828
  6 Pd    0.03407   -0.02092   -0.05880
  7 Pd   -0.00704    0.00955   -0.03449
  8 Pd   -0.06895    0.02251    0.02063
  9 Pd    0.00407   -0.12947   -0.08662
 10 Pd    0.00769    0.03238    0.00603
 11 Au   -0.02091   -0.01321   -0.08139
 12 Pd    0.13104   -0.04964   -0.02286
 13 Au   -0.01188    0.03418   -0.12047
 14 Pd    0.04675   -0.00590    0.01359
 15 Pd    0.00173   -0.01858   -0.00564
 16 Pd   -0.00751   -0.00302    0.11906
 17 Pd   -0.00300    0.05029    0.08330
 18 Pd   -0.07119    0.02367   -0.05295
 19 Au   -0.01010    0.14658    0.02483
 20 Pd   -0.00007   -0.11879   -0.14054
 21 Pd    0.03906    0.00177    0.01682
 22 Pd   -0.00380   -0.00681   -0.00479
 23 Au   -0.01732   -0.00666   -0.07075
 24 Pd   -0.05961    0.08422    0.05221
 25 Pd    0.00052    0.01856    0.03188
 26 Pd   -0.01653   -0.01513    0.02331
 27 Pd   -0.00326   -0.02085   -0.05958
 28 Au   -0.00799   -0.04287    0.05794
 29 Pd    0.07192    0.03605    0.01157
 30 Pd   -0.00778   -0.02877    0.04282
 31 Pd    0.00160    0.01486    0.01816
 32 Pd    0.00117   -0.00253   -0.02461
 33 Pd   -0.09572   -0.02733   -0.00533
 34 Pd   -0.02745   -0.04895    0.04609
 35 Pd   -0.00994    0.00172    0.00996
 36 Pd   -0.02304   -0.01542    0.07386
 37 Pd    0.01231   -0.01118    0.10835
 38 Pd   -0.00967    0.06109    0.02864
 39 Pd    0.07453    0.00884   -0.06004
 40 Au    0.00926    0.03684    0.08348

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.952213   -0.007717   10.023737    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.966235    1.980705    9.882060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.955891    1.995473   11.999706    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984357   -0.021919   11.990571    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.986848   -0.019692   14.003494    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.980708    1.988242   14.041053    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988635    2.016606   16.040420    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991737   -0.006126   16.061177    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.995278    0.036228   18.016322    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993467    1.972706   18.021036    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.938733    4.019265   10.004101    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.990544    6.045236    9.888826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.968476    6.026601   12.006801    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.978855    4.039669   11.986592    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.961094    4.027057   14.033161    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991564    6.027897   14.027854    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994980    6.004396   16.018507    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992211    4.024624   16.045623    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.960201    3.978857   18.026020    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.991797    6.086041   18.124761    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993493    3.966025   19.795184    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.031454   -0.026877   10.003283    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.013283    2.008127    9.997431    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.035125    1.993587   11.985269    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995979   -0.010555   12.007996    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999352   -0.032430   14.016030    ( 0.0000,  0.0000,  0.0000)
  26 Pd     1.001783    2.024113   14.019629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.001089    2.017131   16.033680    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984375    0.002626   16.022752    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.991915    0.036324   18.014385    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983230    2.031711   18.022534    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.040725    4.035225    9.992120    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982799    6.012799   10.037000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.022290    6.027268   12.010071    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.997123    4.022646   12.005420    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.024223    4.034736   14.040677    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982595    6.000293   14.007307    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993909    6.003493   16.030104    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983540    4.005181   16.046821    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.027902    3.977853   18.024946    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984417    5.993905   18.111831    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:41:17  -121.395145  -2.16
iter:   2 12:42:28  -155.270213  -1.36  -1.95
iter:   3 12:43:24  -121.853015  -1.96  -1.46
iter:   4 12:44:27  -118.432038  -2.43  -2.06
iter:   5 12:45:23  -118.133971  -3.15  -2.55
iter:   6 12:46:19  -118.142945c -3.89  -2.89
iter:   7 12:47:13  -118.097251c -4.21  -2.85
iter:   8 12:48:18  -118.093684c -4.40  -3.13
iter:   9 12:49:23  -118.090503c -4.65  -3.15
iter:  10 12:50:20  -118.087589c -4.88  -3.31
iter:  11 12:51:15  -118.087189c -5.42  -3.50
iter:  12 12:52:11  -118.087449c -5.13  -3.59
iter:  13 12:53:07  -118.086629c -5.69  -3.53
iter:  14 12:54:03  -118.086489c -6.12  -3.84
iter:  15 12:54:58  -118.086318c -6.17  -3.78
iter:  16 12:55:58  -118.086119c -6.06  -3.96
iter:  17 12:57:00  -118.086138c -6.65  -4.30c
iter:  18 12:58:03  -118.086172c -6.96  -4.41c
iter:  19 12:59:11  -118.086128c -7.22  -4.45c
iter:  20 13:00:13  -118.086193c -7.27  -4.37c
iter:  21 13:01:08  -118.086187c -7.44c -4.58c

Converged after 21 iterations.

Dipole moment: (-2.051230, 2.251492, 0.206560) |e|*Ang

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

Kinetic:       -201.365045
Potential:      +25.394431
External:        +0.000000
XC:             +62.082285
Entropy (-ST):   -2.274481
Local:           -3.060617
--------------------------
Free energy:   -119.223428
Extrapolated:  -118.086187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31022    1.40751
  0   307     -0.29247    1.33096
  0   308     -0.26249    1.19159
  0   309     -0.22435    1.00328

  1   306     -0.23309    1.04693
  1   307     -0.21193    0.94127
  1   308     -0.19393    0.85226
  1   309     -0.17155    0.74502


Fermi level: -0.22369

No gap

Forces in eV/Ang:
  0 Pd   -0.00745   -0.00458   -0.00744
  1 Au   -0.00325   -0.00125   -0.00740
  2 Pd    0.04362    0.00422   -0.00209
  3 Pd    0.00767    0.00692   -0.03239
  4 Pd    0.00707   -0.01550    0.00782
  5 Au    0.01868    0.03833   -0.00900
  6 Pd   -0.03007   -0.01108   -0.04743
  7 Pd    0.01104   -0.01729   -0.09523
  8 Pd   -0.08167    0.01782    0.05516
  9 Pd    0.00592   -0.07853   -0.10643
 10 Pd    0.01599    0.00498   -0.02441
 11 Au   -0.00081   -0.00543   -0.03548
 12 Pd    0.00595    0.00896    0.03134
 13 Au    0.01403   -0.01795   -0.03288
 14 Pd    0.05527    0.00868    0.00528
 15 Pd    0.01177   -0.02232    0.01382
 16 Pd    0.00866    0.01571    0.04884
 17 Pd    0.00962    0.01137    0.04357
 18 Pd   -0.01187    0.02513   -0.03921
 19 Au    0.00057    0.03335    0.00138
 20 Pd    0.00295   -0.06218    0.05136
 21 Pd    0.00753    0.00897   -0.00930
 22 Pd   -0.01922    0.00083    0.01274
 23 Au   -0.02853    0.00566   -0.01268
 24 Pd   -0.00287   -0.00226    0.05747
 25 Pd   -0.01166    0.00587    0.00954
 26 Pd   -0.02424   -0.01870    0.01299
 27 Pd    0.02462   -0.01436   -0.05116
 28 Au   -0.00041    0.01822    0.00608
 29 Pd    0.07720    0.01981    0.04628
 30 Pd   -0.00065   -0.05238    0.00990
 31 Pd   -0.01072   -0.00326   -0.01480
 32 Pd    0.00307    0.00674    0.01236
 33 Pd   -0.03291   -0.00419    0.01361
 34 Pd   -0.00974   -0.01105    0.04289
 35 Pd   -0.05447   -0.00416    0.00226
 36 Pd    0.00943    0.01006   -0.01215
 37 Pd   -0.02011    0.01598    0.03494
 38 Pd    0.00238   -0.00276   -0.04944
 39 Pd    0.00721    0.02121   -0.04077
 40 Au    0.00218    0.06232    0.07661

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.947368   -0.009769   10.024464    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.963879    1.979144    9.871311    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.963137    1.996489   11.999296    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.985625   -0.021297   11.982429    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.987916   -0.022517   14.006050    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.983097    1.992636   14.039671    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.985561    2.015489   16.035034    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992744   -0.009494   16.053108    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983243    0.041876   18.023143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994267    1.955579   18.004862    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.937158    4.021650   10.001556    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.989552    6.046322    9.872454    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972027    6.027015   12.009647    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.980602    4.037507   11.977079    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.967969    4.028709   14.035631    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992725    6.025178   14.030666    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.995674    6.005809   16.029866    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993147    4.029419   16.056843    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953582    3.980223   18.019342    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.991436    6.101568   18.133309    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993860    3.950225   19.778198    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.036034   -0.028085   10.002604    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.013806    2.008339    9.997144    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.028875    1.994888   11.981116    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.995261   -0.009940   12.017679    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.997936   -0.032725   14.018465    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.999644    2.022623   14.023069    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004079    2.015604   16.026314    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984498    0.001808   16.026328    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.003416    0.042517   18.019720    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983090    2.026602   18.025715    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.042110    4.037083    9.990870    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983319    6.013323   10.040450    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.016231    6.026263   12.011382    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.996026    4.020881   12.012412    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.017670    4.034254   14.041947    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983530    6.000724   14.008770    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.991953    6.004705   16.041033    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983892    4.007119   16.045164    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.034062    3.978309   18.017878    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.985112    6.001444   18.130425    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:02:28  -118.586686  -2.69
iter:   2 13:03:21  -126.871666  -2.18  -2.37
iter:   3 13:04:15  -118.415984  -2.66  -1.78
iter:   4 13:05:08  -118.109440  -3.32  -2.52
iter:   5 13:06:03  -118.106847  -4.25  -3.23
iter:   6 13:06:57  -118.103732c -4.64  -3.27
iter:   7 13:07:51  -118.102572c -4.97  -3.39
iter:   8 13:08:45  -118.101688c -5.20  -3.53
iter:   9 13:09:38  -118.102296c -5.74  -3.69
iter:  10 13:10:33  -118.101559c -5.77  -3.66
iter:  11 13:11:28  -118.101399c -5.90  -3.86
iter:  12 13:12:23  -118.101388c -6.04  -3.99
iter:  13 13:13:18  -118.101256c -6.40  -4.06c
iter:  14 13:14:23  -118.101259c -6.54  -4.17c
iter:  15 13:15:28  -118.101151c -6.95  -4.33c
iter:  16 13:16:35  -118.101193c -6.70  -4.19c
iter:  17 13:17:31  -118.101202c -7.17  -4.42c
iter:  18 13:18:25  -118.101188c -7.51c -4.48c

Converged after 18 iterations.

Dipole moment: (-2.033127, 2.149483, 0.201979) |e|*Ang

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

Kinetic:       -202.654013
Potential:      +26.451016
External:        +0.000000
XC:             +62.292263
Entropy (-ST):   -2.268553
Local:           -3.056177
--------------------------
Free energy:   -119.235465
Extrapolated:  -118.101188

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31536    1.41100
  0   307     -0.29662    1.33025
  0   308     -0.26504    1.18313
  0   309     -0.22869    1.00348

  1   306     -0.23764    1.04819
  1   307     -0.21561    0.93816
  1   308     -0.19792    0.85076
  1   309     -0.17482    0.74023


Fermi level: -0.22800

No gap

Forces in eV/Ang:
  0 Pd   -0.00455   -0.00193   -0.00576
  1 Au   -0.00045   -0.00289   -0.00134
  2 Pd   -0.00518   -0.00354    0.00328
  3 Pd   -0.00034   -0.00672    0.00222
  4 Pd    0.02439    0.00147   -0.00408
  5 Au   -0.00361    0.01387    0.00508
  6 Pd   -0.00994   -0.00949   -0.02448
  7 Pd   -0.00121   -0.00984   -0.03289
  8 Pd   -0.02420    0.00839    0.03820
  9 Pd    0.00227   -0.01163   -0.05947
 10 Pd    0.00859    0.00428   -0.01387
 11 Au    0.00007   -0.00521    0.00230
 12 Pd    0.00547   -0.00498    0.00911
 13 Au   -0.00636    0.01639   -0.01666
 14 Pd    0.02750    0.01034    0.00600
 15 Pd    0.00403   -0.01547   -0.00055
 16 Pd   -0.00726    0.01923    0.01519
 17 Pd    0.00186   -0.01425    0.01445
 18 Pd    0.01482    0.00790   -0.00812
 19 Au    0.00063   -0.01159    0.01677
 20 Pd    0.00127   -0.03695    0.03353
 21 Pd    0.00428    0.00693   -0.00802
 22 Pd   -0.01852    0.00019    0.03542
 23 Au    0.01729   -0.01130    0.00008
 24 Pd   -0.00612    0.00921    0.01240
 25 Pd   -0.01188   -0.00556   -0.01099
 26 Pd   -0.00792    0.00142   -0.02857
 27 Pd    0.01568   -0.00723   -0.00742
 28 Au   -0.00191   -0.00838   -0.02126
 29 Pd    0.02715    0.00609    0.03643
 30 Pd   -0.00247   -0.00730   -0.00081
 31 Pd   -0.00362   -0.00143   -0.02255
 32 Pd   -0.00048    0.00251    0.02570
 33 Pd   -0.00638    0.00178    0.00291
 34 Pd    0.00108   -0.00815    0.01770
 35 Pd   -0.01898    0.01993    0.01163
 36 Pd   -0.00825   -0.00685    0.00642
 37 Pd    0.01443    0.01915    0.00047
 38 Pd   -0.00308    0.01068   -0.02940
 39 Pd   -0.01121    0.00727   -0.01068
 40 Au   -0.00478    0.03125    0.03541

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.944807   -0.010847   10.024167    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.963038    1.978264    9.867062    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.964722    1.996483   11.999728    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986063   -0.021759   11.980178    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.991316   -0.023137   14.006412    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.983515    1.995656   14.039050    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.983673    2.014064   16.030969    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.992667   -0.012046   16.048448    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977238    0.044881   18.029568    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994724    1.948923   17.992991    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.937169    4.023126    9.999296    ( 0.0000,  0.0000,  0.0000)
  11 Au     4.989171    6.046228    9.866668    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.974124    6.026261   12.011046    ( 0.0000,  0.0000,  0.0000)
  13 Au     4.980434    4.038555   11.971715    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.973151    4.030458   14.037268    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993361    6.022505   14.031357    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.994519    6.008719   16.035634    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993493    4.029317   16.062511    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.953005    3.981098   18.016477    ( 0.0000,  0.0000,  0.0000)
  19 Au     4.991361    6.105889   18.139170    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994105    3.940078   19.773720    ( 0.0000,  0.0000,  0.0000)
  21 Pd     7.038323   -0.028005   10.001402    ( 0.0000,  0.0000,  0.0000)
  22 Pd     1.012244    2.008463   10.001141    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.028194    1.994154   11.980088    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.994350   -0.008611   12.021918    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.996043   -0.033582   14.017632    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.998375    2.022741   14.020272    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.006738    2.014407   16.023628    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.984381   -0.000769   16.024829    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.009724    0.045334   18.025557    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982750    2.025126   18.026784    ( 0.0000,  0.0000,  0.0000)
  31 Pd     7.042396    4.037758    9.987824    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983404    6.013696   10.045081    ( 0.0000,  0.0000,  0.0000)
  33 Pd     7.013621    6.026101   12.011774    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.995988    4.019424   12.016563    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.013563    4.036458   14.043607    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982632    5.999886   14.010884    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.993889    6.007538   16.045206    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983624    4.009706   16.042235    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.035078    3.978866   18.014570    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.984675    6.007146   18.140761    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:19:47  -118.132638  -3.25
iter:   2 13:20:43  -118.717778  -3.43  -2.99
iter:   3 13:21:38  -118.107700  -3.75  -2.31
iter:   4 13:22:33  -118.106885  -4.80  -3.49
iter:   5 13:23:29  -118.106486c -5.23  -3.65
iter:   6 13:24:24  -118.106647c -5.49  -3.73
iter:   7 13:25:23  -118.106064c -5.61  -3.76
iter:   8 13:26:33  -118.106195c -6.03  -3.98
iter:   9 13:27:30  -118.105971c -6.04  -4.00
iter:  10 13:28:26  -118.106064c -6.39  -4.21c
iter:  11 13:29:20  -118.106007c -6.67  -4.34c
iter:  12 13:30:14  -118.105967c -6.98  -4.48c
iter:  13 13:31:07  -118.106004c -7.21  -4.54c
iter:  14 13:31:59  -118.105953c -7.18  -4.59c
iter:  15 13:32:52  -118.105976c -7.54c -4.79c

Converged after 15 iterations.

Dipole moment: (-2.041642, 2.196345, 0.200289) |e|*Ang

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

Kinetic:       -203.445531
Potential:      +27.139011
External:        +0.000000
XC:             +62.400926
Entropy (-ST):   -2.266253
Local:           -3.067255
--------------------------
Free energy:   -119.239102
Extrapolated:  -118.105976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31718    1.41295
  0   307     -0.29808    1.33078
  0   308     -0.26535    1.17811
  0   309     -0.22961    1.00134

  1   306     -0.23964    1.05146
  1   307     -0.21674    0.93709
  1   308     -0.19940    0.85140
  1   309     -0.17589    0.73891


Fermi level: -0.22934

No gap

Forces in eV/Ang:
  0 Pd   -0.00024    0.00004    0.00234
  1 Au   -0.00084   -0.00525    0.00763
  2 Pd   -0.00383   -0.00060   -0.00336
  3 Pd   -0.00292   -0.00713   -0.00310
  4 Pd    0.00646   -0.00407   -0.01190
  5 Au    0.00126    0.00272    0.00439
  6 Pd   -0.01719   -0.00887   -0.01390
  7 Pd    0.00318   -0.01011   -0.00205
  8 Pd   -0.00467    0.00408    0.01708
  9 Pd    0.00016    0.00732   -0.02293
 10 Pd   -0.00279   -0.00177   -0.00505
 11 Au    0.00228    0.00478    0.01391
 12 Pd   -0.00612    0.00241    0.00560
 13 Au   -0.00125    0.00617   -0.00814
 14 Pd    0.00368    0.00974    0.00413
 15 Pd    0.00122   -0.00505    0.00290
 16 Pd   -0.00252    0.00604    0.00324
 17 Pd    0.00197    0.00369   -0.00277
 18 Pd    0.00374    0.00625   -0.00169
 19 Au    0.00395   -0.02117    0.01236
 20 Pd    0.00223   -0.02774    0.01056
 21 Pd   -0.00266    0.00039   -0.00347
 22 Pd   -0.00555    0.00356    0.02626
 23 Au    0.00120    0.00222    0.00121
 24 Pd    0.00559   -0.00948    0.00570
 25 Pd   -0.00833   -0.00609   -0.01011
 26 Pd    0.00319    0.00320   -0.01006
 27 Pd    0.01451   -0.01041   -0.01008
 28 Au    0.00273    0.00800   -0.01993
 29 Pd    0.00425   -0.00166    0.01835
 30 Pd    0.00243    0.00881   -0.01104
 31 Pd    0.00178   -0.00131   -0.01137
 32 Pd   -0.00171   -0.00170    0.02571
 33 Pd    0.00302    0.00043   -0.00424
 34 Pd    0.00267    0.00592    0.00235
 35 Pd   -0.00648    0.01203    0.00438
 36 Pd    0.00332   -0.00160   -0.01088
 37 Pd    0.00135    0.00831    0.00126
 38 Pd    0.00316    0.00829   -0.00378
 39 Pd   -0.00508    0.01066    0.00096
 40 Au   -0.00345    0.00084    0.01447

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.408    17.407   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    100.363   100.363   1.2% |
Hamiltonian:                                15.299     0.069   0.0% |
 Atomic:                                     4.892     3.794   0.0% |
  XC Correction:                             1.098     1.098   0.0% |
 Calculate atomic Hamiltonians:              6.701     6.701   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.565     3.565   0.0% |
LCAO initialization:                        83.768     0.416   0.0% |
 LCAO eigensolver:                           7.293     0.001   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.059     0.059   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.456     0.456   0.0% |
  Potential matrix:                          6.653     6.653   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              74.255    74.255   0.9% |
 Set positions (LCAO WFS):                   1.805     0.428   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.935     0.935   0.0% |
  ST tci:                                    0.341     0.341   0.0% |
  mktci:                                     0.098     0.098   0.0% |
PWDescriptor:                                0.618     0.618   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                                8320.118   501.742   5.8% |-|
 Davidson:                                6792.587  1494.034  17.3% |------|
  Apply H:                                 530.791   519.575   6.0% |-|
   HMM T:                                   11.215    11.215   0.1% |
  Subspace diag:                          1131.705     0.038   0.0% |
   calc_h_matrix:                          761.879   219.059   2.5% ||
    Apply H:                               542.821   530.512   6.1% |-|
     HMM T:                                 12.308    12.308   0.1% |
   diagonalize:                             33.128    33.128   0.4% |
   rotate_psi:                             336.659   336.659   3.9% |-|
  calc. matrices:                         2459.843  1398.650  16.2% |-----|
   Apply H:                               1061.193  1038.425  12.0% |----|
    HMM T:                                  22.768    22.768   0.3% |
  diagonalize:                             492.947   492.947   5.7% |-|
  rotate_psi:                              683.268   683.268   7.9% |--|
 Density:                                  640.949     0.007   0.0% |
  Atomic density matrices:                   5.265     5.265   0.1% |
  Mix:                                     320.555   320.555   3.7% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          314.995   314.989   3.6% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              333.692     1.647   0.0% |
  Atomic:                                   85.155    60.053   0.7% |
   XC Correction:                           25.103    25.103   0.3% |
  Calculate atomic Hamiltonians:           161.065   161.065   1.9% ||
  Communicate:                               1.274     1.274   0.0% |
  Poisson:                                   1.247     1.247   0.0% |
  XC 3D grid:                               83.304    83.304   1.0% |
 Orthonormalize:                            51.148     0.003   0.0% |
  calc_s_matrix:                             4.583     4.583   0.1% |
  inverse-cholesky:                         23.551    23.551   0.3% |
  projections:                              15.477    15.477   0.2% |
  rotate_psi_s:                              7.534     7.534   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     117.884   117.884   1.4% ||
-------------------------------------------------------------------
Total:                                              8655.498 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:33:09 2023
