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

User:   lacmarco@node419.cluster
Date:   Mon Mar 27 11:03:16 2023
Arch:   x86_64
Pid:    37773
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -9041063.528220

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 182.53 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    AuAu      PdPd      |  
 |    |Au Pd     Pd Au    |  
 | Pd |    AuPd      Pd   |  
 |   Au        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 Au     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     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 Pd     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 Au     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 Au     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 Pd     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 Au     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 Au     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 Pd     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 Pd     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 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 Pd     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 Au     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 11:05:51  -152.527875
iter:   2 11:06:51  -146.986511  -1.25  -1.20
iter:   3 11:07:49  -153.708700  -1.49  -1.25
iter:   4 11:08:48  -137.394207  -1.50  -1.22
iter:   5 11:09:46  -127.605604  -0.76  -1.31
iter:   6 11:10:45  -123.824674  -1.43  -1.60
iter:   7 11:11:43  -120.510876  -2.10  -1.76
iter:   8 11:12:42  -119.069801  -1.82  -1.83
iter:   9 11:13:40  -118.765360  -2.52  -1.97
iter:  10 11:14:38  -118.389320  -2.60  -1.99
iter:  11 11:15:32  -118.029420  -2.86  -2.11
iter:  12 11:16:27  -117.758743  -3.36  -2.22
iter:  13 11:17:24  -117.525206  -2.86  -2.30
iter:  14 11:18:19  -117.581666c -3.19  -2.46
iter:  15 11:19:14  -117.459728c -3.43  -2.44
iter:  16 11:20:11  -117.331345c -3.51  -2.57
iter:  17 11:21:07  -117.321704c -3.93  -2.91
iter:  18 11:22:04  -117.317636c -4.55  -3.07
iter:  19 11:23:00  -117.317802c -4.78  -3.11
iter:  20 11:23:58  -117.316837c -4.82  -3.20
iter:  21 11:24:55  -117.315810c -4.78  -3.24
iter:  22 11:25:51  -117.314149c -5.56  -3.40
iter:  23 11:26:49  -117.313506c -5.68  -3.56
iter:  24 11:27:46  -117.313393c -5.93  -3.69
iter:  25 11:28:41  -117.313032c -6.09  -3.75
iter:  26 11:29:37  -117.313383c -6.15  -3.77
iter:  27 11:30:34  -117.312946c -6.50  -3.91
iter:  28 11:31:30  -117.313274c -6.61  -3.91
iter:  29 11:32:26  -117.313356c -6.41  -4.08c
iter:  30 11:33:22  -117.313311c -7.15  -4.18c
iter:  31 11:34:19  -117.313379c -7.02  -4.23c
iter:  32 11:35:17  -117.313135c -6.85  -4.27c
iter:  33 11:36:16  -117.313209c -7.53c -4.53c

Converged after 33 iterations.

Dipole moment: (-5.975886, 0.001464, 0.086887) |e|*Ang

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

Kinetic:       -186.074412
Potential:      +15.571401
External:        +0.000000
XC:             +57.130416
Entropy (-ST):   -2.196544
Local:           -2.842342
--------------------------
Free energy:   -118.411480
Extrapolated:  -117.313209

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37816    1.50434
  0   304     -0.33620    1.33222
  0   305     -0.30515    1.18779
  0   306     -0.27843    1.05638

  1   303     -0.31478    1.23380
  1   304     -0.30248    1.17492
  1   305     -0.27923    1.06037
  1   306     -0.21728    0.75575


Fermi level: -0.26714

No gap

Forces in eV/Ang:
  0 Pd    0.15485    0.13518   -0.01727
  1 Pd   -0.05578   -0.06809    0.07415
  2 Pd    0.26935   -0.16669    0.05293
  3 Pd    0.12107    0.00654   -0.15559
  4 Au    0.16184    0.17944    0.01381
  5 Pd    0.00591    0.17242    0.13752
  6 Pd    0.08487    0.18314    0.18286
  7 Pd    0.11960    0.00156    0.30828
  8 Pd    0.10426    0.00398   -0.07639
  9 Pd   -0.00429   -0.13073   -0.03875
 10 Au    0.40742   -0.18151   -0.69576
 11 Pd    0.20826    0.05471    0.07273
 12 Au    0.39359    0.22987    0.07346
 13 Pd    0.15961    0.00082    0.03115
 14 Pd    0.13266   -0.12823    0.33946
 15 Pd    0.28371   -0.16903    0.13812
 16 Pd    0.08467   -0.20187    0.19671
 17 Pd   -0.00199    0.00224   -0.01118
 18 Pd   -0.13522   -0.00560   -0.03718
 19 Pd    0.00154    0.13218   -0.03629
 20 Au   -0.00010    0.00106   -0.56760
 21 Pd   -0.13385   -0.12380    0.00153
 22 Au    0.07222   -0.29819   -0.68766
 23 Au   -0.39342   -0.19113    0.06572
 24 Pd   -0.13955    0.00097    0.01055
 25 Pd   -0.12690   -0.14386    0.00230
 26 Pd   -0.00023    0.15745    0.19444
 27 Pd   -0.09253    0.07514    0.07305
 28 Au   -0.16045    0.00111    0.29995
 29 Pd   -0.09475   -0.00666   -0.11193
 30 Pd    0.00856    0.11610   -0.11369
 31 Pd   -0.26974    0.13520   -0.10074
 32 Au   -0.30665    0.29560   -0.69486
 33 Pd   -0.27705    0.14523    0.08354
 34 Au   -0.22541    0.00081    0.43875
 35 Pd   -0.14763    0.12293    0.32204
 36 Pd   -0.25520   -0.15608    0.18555
 37 Pd   -0.08941   -0.07194    0.06538
 38 Pd    0.00168    0.00229    0.22828
 39 Pd    0.15125    0.00368   -0.06394
 40 Pd   -0.00587   -0.11628   -0.11271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003694    0.013518    9.998273    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.988079    1.998638   10.007415    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015144    1.988779   12.010741    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.005764    0.000654   11.989889    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.004393    0.017944   14.012276    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994248    2.022689   14.024647    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996696    2.023762   16.034628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005616    0.000156   16.047170    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998635    0.000398   18.014150    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993228    1.992375   18.017914    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.028951    3.992744    9.930424    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014482    6.021813   10.007273    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.027568    6.039329   12.012793    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009617    4.010977   12.008562    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001475    3.998072   14.044841    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022027    5.999439   14.024707    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996676    5.996155   16.036013    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993457    4.011119   16.015224    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.974687    4.010335   18.018072    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993810    6.029560   18.018161    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993647    4.011001   19.970477    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985718   -0.012380   10.000153    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.989983    1.975629    9.931234    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.959762    1.986334   12.012020    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968807    0.000097   12.006502    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986414   -0.014386   14.011125    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982739    2.021193   14.030338    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989851    2.012962   16.023647    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.966717    0.000111   16.046337    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.989629   -0.000666   18.010597    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983617    2.017057   18.010421    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.972130    4.024415    9.989926    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.952097    6.045902    9.930514    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.971399    6.030865   12.013802    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960220    4.010976   12.049322    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.984341    4.023188   14.043098    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.957242    6.000734   14.029450    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990162    6.009148   16.022881    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982930    4.011124   16.039170    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.014229    4.011263   18.015396    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982174    6.004714   18.010519    ( 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 11:37:41  -142.380241  -1.25
iter:   2 11:38:38  -257.221784  -0.47  -1.51
iter:   3 11:39:36  -131.247741  -1.29  -1.12
iter:   4 11:40:34  -119.032023  -1.77  -1.76
iter:   5 11:41:32  -118.004249  -2.43  -2.16
iter:   6 11:42:29  -118.202275  -2.86  -2.32
iter:   7 11:43:25  -117.671535  -3.29  -2.26
iter:   8 11:44:22  -117.610521  -3.60  -2.59
iter:   9 11:45:20  -117.582925c -3.56  -2.72
iter:  10 11:46:18  -117.581063c -4.15  -2.92
iter:  11 11:47:16  -117.575873c -4.63  -2.99
iter:  12 11:48:13  -117.571490c -4.52  -3.08
iter:  13 11:49:11  -117.572962c -4.95  -3.28
iter:  14 11:50:09  -117.574032c -4.94  -3.33
iter:  15 11:51:06  -117.570062c -5.20  -3.23
iter:  16 11:52:05  -117.569726c -5.43  -3.64
iter:  17 11:53:01  -117.569679c -5.63  -3.74
iter:  18 11:53:57  -117.569728c -5.91  -3.91
iter:  19 11:54:53  -117.569727c -6.32  -4.03c
iter:  20 11:55:50  -117.569719c -6.40  -4.10c
iter:  21 11:56:48  -117.569390c -6.53  -4.19c
iter:  22 11:57:45  -117.569870c -6.78  -4.10c
iter:  23 11:58:43  -117.569721c -7.06  -4.21c
iter:  24 11:59:40  -117.569732c -7.12  -4.46c
iter:  25 12:00:37  -117.569709c -7.32  -4.65c
iter:  26 12:01:34  -117.569690c -7.49c -4.77c

Converged after 26 iterations.

Dipole moment: (-8.375547, -0.228294, 0.104331) |e|*Ang

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

Kinetic:       -196.053867
Potential:      +24.266536
External:        +0.000000
XC:             +58.172320
Entropy (-ST):   -2.200297
Local:           -2.854530
--------------------------
Free energy:   -118.669838
Extrapolated:  -117.569690

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38599    1.51286
  0   304     -0.34486    1.34603
  0   305     -0.30440    1.15735
  0   306     -0.28400    1.05660

  1   303     -0.31770    1.22141
  1   304     -0.31085    1.18860
  1   305     -0.28508    1.06195
  1   306     -0.21819    0.73414


Fermi level: -0.27267

No gap

Forces in eV/Ang:
  0 Pd    0.06851    0.01041   -0.02939
  1 Pd    0.00850   -0.04772   -0.06158
  2 Pd   -0.05886    0.11164   -0.07793
  3 Pd    0.02295   -0.00736    0.01954
  4 Au    0.00053   -0.02656    0.22437
  5 Pd    0.02772    0.02560    0.15476
  6 Pd    0.01888   -0.02809    0.10321
  7 Pd   -0.00707   -0.00292    0.05004
  8 Pd    0.03396    0.00277   -0.03267
  9 Pd    0.01048   -0.07380    0.00045
 10 Au   -0.02131    0.02529   -0.17024
 11 Pd    0.08161    0.01003   -0.05218
 12 Au   -0.13331   -0.16469   -0.10858
 13 Pd   -0.04595    0.01850    0.00305
 14 Pd    0.02524    0.03785    0.04516
 15 Pd    0.00492    0.00228    0.14843
 16 Pd    0.02060    0.03940   -0.00731
 17 Pd    0.01789    0.00115    0.16510
 18 Pd   -0.08091   -0.00558    0.02556
 19 Pd    0.01508    0.07460    0.00238
 20 Au    0.00583    0.00104   -0.38879
 21 Pd   -0.08425   -0.00779   -0.07526
 22 Au   -0.01212    0.01299   -0.18943
 23 Au    0.12204    0.02982   -0.04420
 24 Pd   -0.02168   -0.00841   -0.01074
 25 Pd   -0.03387    0.00188    0.11566
 26 Pd   -0.05199   -0.02638    0.12824
 27 Pd   -0.04020    0.01530    0.01904
 28 Au    0.04529   -0.00426   -0.02407
 29 Pd   -0.04872   -0.00523    0.03204
 30 Pd   -0.00169    0.05630   -0.00845
 31 Pd   -0.01825    0.00879    0.01327
 32 Au    0.01080   -0.03424   -0.18470
 33 Pd    0.02913    0.00667   -0.00579
 34 Au    0.09662    0.01606   -0.26805
 35 Pd   -0.05578   -0.04633    0.16264
 36 Pd    0.04680    0.04968    0.12047
 37 Pd   -0.03549   -0.01471    0.11992
 38 Pd   -0.02072   -0.00020    0.08403
 39 Pd    0.08032    0.00273   -0.02700
 40 Pd   -0.01333   -0.05601   -0.00765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.014233    0.017190    9.994663    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.987995    1.992035   10.001898    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.013552    1.998183   12.003000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010577   -0.000049   11.989191    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007453    0.018299   14.037643    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997460    2.028752   14.044517    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000383    2.024014   16.049569    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007042   -0.000141   16.058487    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004369    0.000782   18.009077    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994322    1.981692   18.017246    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.034120    3.992208    9.898469    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.027477    6.023949   10.002782    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.019947    6.025159   12.002003    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007434    4.013062   12.009480    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.006760    3.999930   14.056190    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.027838    5.996560   14.043880    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000552    5.996822   16.038842    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995423    4.011289   16.033495    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.963124    4.009606   18.020243    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995526    6.040361   18.017754    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994298    4.011137   19.916439    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.973808   -0.015548    9.991759    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.989966    1.971554    9.897283    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.966126    1.986128   12.008291    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.963794   -0.000826   12.005496    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.980270   -0.016844   14.024112    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.976916    2.021160   14.048296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983636    2.016067   16.027132    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.968810   -0.000346   16.049204    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.982420   -0.001375   18.012107    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983587    2.025511   18.007367    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.965086    4.027905    9.989544    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.947619    6.047550    9.896958    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.969522    6.034304   12.014703    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.966854    4.012789   12.027458    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.975360    4.020282   14.067272    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.957748    6.003400   14.046373    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984532    6.006168   16.037514    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980642    4.011144   16.052807    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.026022    4.011637   18.011188    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980573    5.996289   18.007573    ( 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 12:02:59  -128.964808  -1.83
iter:   2 12:03:56  -191.013551  -0.92  -1.70
iter:   3 12:04:51  -125.074906  -1.63  -1.30
iter:   4 12:05:48  -118.279432  -2.11  -1.91
iter:   5 12:06:44  -117.775219  -2.84  -2.38
iter:   6 12:07:43  -117.795484  -3.28  -2.59
iter:   7 12:08:40  -117.662546c -3.86  -2.60
iter:   8 12:09:38  -117.657921c -4.06  -2.87
iter:   9 12:10:35  -117.640375c -4.20  -2.87
iter:  10 12:11:32  -117.636768c -4.52  -3.11
iter:  11 12:12:28  -117.634367c -5.11  -3.21
iter:  12 12:13:25  -117.631565c -4.88  -3.32
iter:  13 12:14:21  -117.630660c -5.38  -3.63
iter:  14 12:15:18  -117.631114c -5.73  -3.62
iter:  15 12:16:13  -117.630077c -5.89  -3.84
iter:  16 12:17:09  -117.630055c -5.88  -3.67
iter:  17 12:18:04  -117.630259c -6.37  -4.06c
iter:  18 12:19:00  -117.630430c -6.62  -4.14c
iter:  19 12:19:57  -117.630571c -6.88  -4.26c
iter:  20 12:20:53  -117.630282c -6.83  -4.31c
iter:  21 12:21:49  -117.630656c -7.06  -4.27c
iter:  22 12:22:46  -117.630390c -7.18  -4.42c
iter:  23 12:23:43  -117.630377c -7.36  -4.62c
iter:  24 12:24:39  -117.630419c -7.85c -4.81c

Converged after 24 iterations.

Dipole moment: (-8.738338, -0.030961, 0.110292) |e|*Ang

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

Kinetic:       -198.724463
Potential:      +26.473415
External:        +0.000000
XC:             +58.577023
Entropy (-ST):   -2.198441
Local:           -2.857173
--------------------------
Free energy:   -118.729640
Extrapolated:  -117.630419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38618    1.50709
  0   304     -0.34976    1.35984
  0   305     -0.30552    1.15426
  0   306     -0.28419    1.04879

  1   303     -0.31835    1.21615
  1   304     -0.31282    1.18968
  1   305     -0.28770    1.06630
  1   306     -0.22546    0.75998


Fermi level: -0.27442

No gap

Forces in eV/Ang:
  0 Pd    0.01668   -0.02391    0.01973
  1 Pd    0.01890   -0.00303   -0.02964
  2 Pd   -0.06779    0.02657    0.00562
  3 Pd   -0.08273   -0.01052    0.11411
  4 Au    0.02087   -0.02157   -0.06192
  5 Pd   -0.01154   -0.02190    0.01176
  6 Pd   -0.01007    0.00157    0.04398
  7 Pd    0.00243    0.00134   -0.00928
  8 Pd   -0.01885   -0.01160    0.02333
  9 Pd    0.01753   -0.07188    0.00645
 10 Au   -0.00805    0.02520   -0.10523
 11 Pd    0.00230   -0.01063   -0.02939
 12 Au   -0.07933   -0.00923   -0.02356
 13 Pd   -0.02806   -0.00712    0.00661
 14 Pd   -0.04262    0.01521   -0.00444
 15 Pd   -0.06422    0.02668    0.01531
 16 Pd   -0.00076    0.00653    0.02881
 17 Pd   -0.03660    0.00483    0.16962
 18 Pd   -0.07292    0.01418    0.00134
 19 Pd   -0.00966    0.07079    0.00682
 20 Au    0.01291    0.00087   -0.15964
 21 Pd   -0.00851    0.01708   -0.05373
 22 Au   -0.02021   -0.00260   -0.08114
 23 Au    0.10428    0.05934    0.00418
 24 Pd    0.05188   -0.01045   -0.02127
 25 Pd   -0.01176    0.02175    0.05571
 26 Pd   -0.00498    0.03622   -0.00847
 27 Pd    0.01312   -0.04343    0.06328
 28 Au   -0.02095    0.00312    0.04856
 29 Pd    0.02555    0.01092    0.04734
 30 Pd   -0.01913   -0.01905    0.02603
 31 Pd    0.00510   -0.01654    0.01607
 32 Au    0.01944   -0.00200   -0.08164
 33 Pd    0.08854   -0.04380    0.03685
 34 Au    0.01752   -0.00121   -0.09326
 35 Pd    0.07376   -0.01488   -0.03250
 36 Pd    0.02494   -0.03505   -0.00895
 37 Pd    0.02364    0.03066    0.07507
 38 Pd    0.01779    0.00306   -0.03192
 39 Pd    0.06407   -0.01273    0.00252
 40 Pd    0.00306    0.01678    0.02675

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.020981    0.016088    9.996034    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990136    1.989010    9.996614    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005739    2.003676   12.001609    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.001805   -0.001653   12.003300    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.012384    0.016740   14.037622    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996986    2.028955   14.053513    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.000807    2.025573   16.061629    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008660   -0.000045   16.063041    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.004407   -0.000633   18.010051    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997015    1.967609   18.017632    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.037526    3.994185    9.869067    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.033449    6.023586    9.997856    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.009473    6.020894   11.995821    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004037    4.012784   12.010886    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003638    4.001703   14.061624    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023012    5.998060   14.053134    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002294    5.996526   16.045011    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991104    4.012012   16.062264    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.948583    4.011246   18.020872    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994790    6.054344   18.018293    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996252    4.011306   19.873395    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.967862   -0.015125    9.981784    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.987730    1.967819    9.870540    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.979561    1.992755   12.008097    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968207   -0.002530   12.002370    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975809   -0.015698   14.035874    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.974349    2.027128   14.054333    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.982748    2.011730   16.037316    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.965554   -0.000065   16.058766    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.982873   -0.000177   18.018219    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981053    2.026488   18.009105    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.961623    4.027740    9.990895    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.946671    6.049857    9.870227    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.978955    6.030510   12.020549    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969821    4.013220   12.010785    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981383    4.018176   14.072964    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.959518    5.998455   14.051947    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.985278    6.008843   16.052860    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982313    4.011580   16.054505    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.039552    4.010064   18.009719    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980426    5.995014   18.009450    ( 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 12:26:02  -123.886892  -2.15
iter:   2 12:26:58  -165.916145  -1.18  -1.83
iter:   3 12:27:54  -122.386105  -1.82  -1.40
iter:   4 12:28:50  -117.986101  -2.33  -1.99
iter:   5 12:29:46  -117.717841  -3.06  -2.55
iter:   6 12:30:43  -117.690899c -3.60  -2.79
iter:   7 12:31:41  -117.674953c -4.37  -2.93
iter:   8 12:32:39  -117.673134c -4.15  -3.01
iter:   9 12:33:37  -117.660222c -4.55  -3.02
iter:  10 12:34:34  -117.658686c -5.09  -3.32
iter:  11 12:35:32  -117.656538c -5.28  -3.41
iter:  12 12:36:29  -117.659766c -5.45  -3.62
iter:  13 12:37:27  -117.656113c -5.51  -3.50
iter:  14 12:38:25  -117.655822c -6.05  -3.77
iter:  15 12:39:22  -117.656279c -5.85  -3.77
iter:  16 12:40:19  -117.655578c -6.27  -3.92
iter:  17 12:41:16  -117.655868c -6.47  -4.10c
iter:  18 12:42:13  -117.655485c -6.80  -4.11c
iter:  19 12:43:11  -117.655791c -6.71  -4.22c
iter:  20 12:44:08  -117.655650c -6.97  -4.28c
iter:  21 12:45:07  -117.655523c -7.08  -4.55c
iter:  22 12:46:05  -117.655610c -7.67c -4.57c

Converged after 22 iterations.

Dipole moment: (-8.468820, 0.163131, 0.112534) |e|*Ang

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

Kinetic:       -200.529172
Potential:      +27.878833
External:        +0.000000
XC:             +58.958324
Entropy (-ST):   -2.194179
Local:           -2.866506
--------------------------
Free energy:   -118.752699
Extrapolated:  -117.655610

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.38920    1.50185
  0   304     -0.35531    1.36476
  0   305     -0.31009    1.15499
  0   306     -0.28745    1.04301

  1   303     -0.32351    1.21971
  1   304     -0.31606    1.18397
  1   305     -0.29294    1.07037
  1   306     -0.23202    0.77008


Fermi level: -0.27884

No gap

Forces in eV/Ang:
  0 Pd    0.00235   -0.01525    0.01436
  1 Pd    0.01565    0.00311    0.03477
  2 Pd   -0.03550    0.02654   -0.02158
  3 Pd    0.03811    0.01479    0.02421
  4 Au   -0.07180    0.00948   -0.01522
  5 Pd    0.00061    0.03280   -0.02389
  6 Pd   -0.02372   -0.03226   -0.02725
  7 Pd   -0.02482    0.00153   -0.03607
  8 Pd   -0.03660   -0.00693    0.04835
  9 Pd    0.00284   -0.06459    0.01938
 10 Au   -0.00139    0.00843   -0.02729
 11 Pd   -0.02141   -0.00192    0.02885
 12 Au   -0.01723   -0.02724   -0.03199
 13 Pd   -0.03055   -0.00588    0.00357
 14 Pd   -0.00335   -0.00068   -0.02045
 15 Pd   -0.01524   -0.04497   -0.01620
 16 Pd   -0.02646    0.03206    0.00475
 17 Pd    0.01095    0.00032    0.01933
 18 Pd   -0.06738    0.01059    0.01644
 19 Pd   -0.01126    0.06599    0.01846
 20 Au    0.00959   -0.00010    0.00121
 21 Pd   -0.00224    0.01713    0.03652
 22 Au   -0.00085   -0.00578   -0.01826
 23 Au   -0.00747   -0.04342   -0.00131
 24 Pd   -0.00021    0.00375   -0.02696
 25 Pd    0.03383    0.01407   -0.02779
 26 Pd    0.03163   -0.01661   -0.02659
 27 Pd    0.01346    0.00176    0.01477
 28 Au    0.03777    0.00134   -0.03782
 29 Pd    0.03499    0.00608    0.08481
 30 Pd   -0.00664   -0.03287    0.05802
 31 Pd    0.01161   -0.01104   -0.00502
 32 Au    0.00805    0.00522   -0.02155
 33 Pd    0.02759    0.01272    0.00777
 34 Au    0.04117    0.00249   -0.06042
 35 Pd   -0.00673    0.01285   -0.01507
 36 Pd    0.01336    0.00706   -0.02448
 37 Pd    0.01261   -0.00328   -0.01621
 38 Pd    0.00108    0.00080   -0.04443
 39 Pd    0.05902   -0.00950    0.00668
 40 Pd    0.01228    0.03326    0.05797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.023542    0.014270    9.997959    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992458    1.988298    9.999071    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999767    2.008264   11.998644    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003947   -0.000420   12.009821    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005810    0.017597   14.036449    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997000    2.033087   14.053891    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998393    2.022536   16.062422    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006443    0.000151   16.060790    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.000480   -0.001807   18.015650    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998112    1.955910   18.019895    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.038893    3.995485    9.856241    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.033194    6.023374    9.999758    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004852    6.016538   11.990283    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999729    4.012081   12.011743    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002648    4.002018   14.061439    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020369    5.993089   14.054448    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999938    5.999893   16.047563    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991188    4.012258   16.072907    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.936413    4.012892   18.022933    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993337    6.066180   18.020503    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.997908    4.011346   19.859670    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965531   -0.013259    9.982984    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.987088    1.965689    9.859455    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.982162    1.989428   12.007885    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969150   -0.002597   11.998405    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.978148   -0.013987   14.036276    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977117    2.027076   14.053597    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983797    2.010870   16.042010    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.968822    0.000158   16.057521    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.986733    0.000830   18.029524    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979594    2.023323   18.016025    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.961522    4.026662    9.990577    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.946883    6.051468    9.858769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.984392    6.031141   12.023186    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.975246    4.013665   11.999234    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981935    4.019130   14.073728    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.961264    5.997761   14.051289    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986702    6.009070   16.055696    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982855    4.011797   16.050460    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.050508    4.008551   18.009908    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981746    5.998141   18.016405    ( 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 12:47:31  -117.768025  -2.96
iter:   2 12:48:30  -117.972284  -3.22  -2.72
iter:   3 12:49:29  -117.925432c -3.40  -2.45
iter:   4 12:50:17  -117.670222c -4.10  -2.53
iter:   5 12:51:03  -117.668579c -4.92  -3.32
iter:   6 12:51:56  -117.666456c -5.00  -3.39
iter:   7 12:52:56  -117.665692c -5.26  -3.58
iter:   8 12:53:56  -117.665883c -5.76  -3.76
iter:   9 12:54:56  -117.665407c -5.81  -3.88
iter:  10 12:55:56  -117.665925c -6.11  -3.71
iter:  11 12:56:54  -117.665689c -6.41  -4.02c
iter:  12 12:57:51  -117.665691c -6.67  -4.12c
iter:  13 12:58:47  -117.665659c -6.45  -4.22c
iter:  14 12:59:43  -117.665585c -6.81  -4.36c
iter:  15 13:00:39  -117.665608c -7.17  -4.45c
iter:  16 13:01:37  -117.665318c -7.17  -4.50c
iter:  17 13:02:35  -117.665483c -7.37  -4.42c
iter:  18 13:03:32  -117.665478c -8.13c -4.82c

Converged after 18 iterations.

Dipole moment: (-8.071633, -0.024598, 0.110170) |e|*Ang

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

Kinetic:       -202.696804
Potential:      +29.734621
External:        +0.000000
XC:             +59.254818
Entropy (-ST):   -2.190579
Local:           -2.862824
--------------------------
Free energy:   -118.760768
Extrapolated:  -117.665478

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39267    1.50239
  0   304     -0.35922    1.36726
  0   305     -0.31371    1.15641
  0   306     -0.29093    1.04380

  1   303     -0.32867    1.22840
  1   304     -0.31932    1.18364
  1   305     -0.29740    1.07600
  1   306     -0.23286    0.75834


Fermi level: -0.28217

No gap

Forces in eV/Ang:
  0 Pd    0.00732   -0.00175    0.01072
  1 Pd   -0.00054    0.00699    0.03261
  2 Pd   -0.00152   -0.00502   -0.02500
  3 Pd   -0.00517   -0.00880    0.01781
  4 Au   -0.00901   -0.00334   -0.04572
  5 Pd   -0.00816    0.01312   -0.00953
  6 Pd   -0.00144    0.00040   -0.00184
  7 Pd   -0.00044   -0.00064   -0.03158
  8 Pd   -0.03212    0.00420    0.04489
  9 Pd   -0.01145   -0.02212    0.01385
 10 Au    0.00657   -0.00689   -0.01780
 11 Pd   -0.00624    0.00282    0.03508
 12 Au    0.01754    0.01359   -0.00431
 13 Pd    0.00560   -0.00578   -0.00988
 14 Pd   -0.00061    0.00065    0.00064
 15 Pd   -0.01080   -0.00994   -0.01409
 16 Pd   -0.00864    0.00372    0.00177
 17 Pd   -0.00299   -0.00314    0.01263
 18 Pd   -0.02024   -0.00291    0.00753
 19 Pd   -0.00221    0.02390    0.01305
 20 Au    0.00519   -0.00015    0.01685
 21 Pd    0.00060   -0.00287    0.02443
 22 Au    0.00323   -0.00561   -0.00295
 23 Au    0.00065    0.01126    0.00943
 24 Pd    0.00349    0.00006   -0.02901
 25 Pd    0.02057   -0.00111   -0.00559
 26 Pd   -0.00290    0.01090   -0.03666
 27 Pd    0.01230   -0.00728   -0.00364
 28 Au   -0.01660   -0.00229    0.00047
 29 Pd    0.03604   -0.00491    0.03454
 30 Pd    0.00456   -0.03101    0.03685
 31 Pd    0.00518   -0.00432    0.00139
 32 Au   -0.00778    0.01031   -0.00842
 33 Pd    0.00216   -0.00513   -0.00926
 34 Au   -0.01266   -0.01255   -0.01831
 35 Pd    0.00481   -0.00304   -0.02647
 36 Pd    0.00260   -0.00366   -0.03113
 37 Pd    0.00641    0.01654   -0.00862
 38 Pd    0.00261   -0.00202   -0.01306
 39 Pd    0.02227    0.00258    0.01084
 40 Pd   -0.00053    0.03264    0.03660

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.026260    0.013355   10.000116    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993367    1.988654   10.004156    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.996637    2.010144   11.993295    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003678   -0.001409   12.015581    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.002321    0.017135   14.030665    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995946    2.036657   14.053979    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997443    2.021369   16.063603    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005594    0.000111   16.055759    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.994501   -0.001648   18.024174    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996988    1.947363   18.022790    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.040304    3.995204    9.846725    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.032930    6.023756   10.005088    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004422    6.015718   11.986679    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998552    4.011076   12.010656    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002204    4.002572   14.061944    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.017587    5.989947   14.054163    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998008    6.001923   16.048933    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990695    4.011918   16.080932    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.927911    4.013085   18.024987    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992554    6.075042   18.023279    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.999396    4.011352   19.852956    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.964005   -0.013030    9.986119    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.987149    1.964061    9.852764    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.984637    1.990437   12.008909    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.970088   -0.002742   11.992462    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981649   -0.013453   14.036856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977225    2.028750   14.048940    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.985719    2.009373   16.043709    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.967690   -0.000118   16.057368    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993197    0.000480   18.039195    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979628    2.017964   18.024020    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.962032    4.025661    9.990832    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.945879    6.053410    9.851164    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987310    6.030451   12.022958    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976089    4.012079   11.989848    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982785    4.018605   14.071305    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.962696    5.997093   14.047414    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987985    6.011650   16.056870    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983378    4.011591   16.047649    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.058826    4.008342   18.011360    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982046    6.003717   18.024388    ( 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 13:04:56  -117.912973  -3.02
iter:   2 13:05:54  -121.460844  -2.49  -2.48
iter:   3 13:06:53  -117.806342  -2.93  -1.97
iter:   4 13:07:49  -117.682601  -3.71  -2.73
iter:   5 13:08:47  -117.673535c -4.33  -3.23
iter:   6 13:09:46  -117.673137c -5.14  -3.27
iter:   7 13:10:43  -117.670906c -5.34  -3.53
iter:   8 13:11:41  -117.670415c -5.49  -3.70
iter:   9 13:12:37  -117.671115c -5.75  -3.82
iter:  10 13:13:35  -117.670473c -6.14  -3.96
iter:  11 13:14:33  -117.670782c -6.41  -4.01c
iter:  12 13:15:29  -117.670510c -6.57  -4.10c
iter:  13 13:16:26  -117.670561c -6.79  -4.33c
iter:  14 13:17:23  -117.670345c -6.81  -4.45c
iter:  15 13:18:21  -117.670441c -7.45c -4.71c

Converged after 15 iterations.

Dipole moment: (-7.809098, 0.079734, 0.108112) |e|*Ang

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

Kinetic:       -203.992591
Potential:      +30.801078
External:        +0.000000
XC:             +59.479030
Entropy (-ST):   -2.187848
Local:           -2.864033
--------------------------
Free energy:   -118.764365
Extrapolated:  -117.670441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.39551    1.50384
  0   304     -0.36211    1.36916
  0   305     -0.31673    1.15922
  0   306     -0.29402    1.04697

  1   303     -0.33273    1.23602
  1   304     -0.32250    1.18718
  1   305     -0.30089    1.08116
  1   306     -0.23138    0.73995


Fermi level: -0.28462

No gap

Forces in eV/Ang:
  0 Pd    0.00718    0.00374   -0.00716
  1 Pd    0.00094    0.00087    0.01716
  2 Pd    0.01238   -0.00597   -0.00858
  3 Pd    0.01171    0.00566    0.00776
  4 Au   -0.00196    0.01299   -0.00884
  5 Pd   -0.01032   -0.00083   -0.00296
  6 Pd   -0.00652   -0.00812   -0.00138
  7 Pd    0.00007    0.00163    0.00673
  8 Pd   -0.01256    0.00434    0.01668
  9 Pd   -0.00434   -0.00550    0.00099
 10 Au    0.00528   -0.00257   -0.00620
 11 Pd    0.00258    0.00041    0.01371
 12 Au    0.00506   -0.00758    0.00185
 13 Pd    0.00442   -0.00102   -0.00310
 14 Pd   -0.00276   -0.00315   -0.00429
 15 Pd    0.01146   -0.00506   -0.00190
 16 Pd   -0.00472    0.00369    0.00939
 17 Pd    0.00674    0.00261    0.00373
 18 Pd    0.00399   -0.00156    0.00359
 19 Pd    0.00026    0.00406   -0.00017
 20 Au    0.00137    0.00052    0.00687
 21 Pd   -0.00371    0.00007    0.01529
 22 Au    0.00203   -0.00811   -0.00369
 23 Au   -0.01631   -0.00517    0.00612
 24 Pd   -0.00453   -0.00027   -0.01884
 25 Pd    0.00491   -0.00735   -0.01682
 26 Pd    0.00743    0.00155   -0.01245
 27 Pd    0.00155    0.00151    0.00375
 28 Au    0.00364    0.00527   -0.00509
 29 Pd    0.00612   -0.00215    0.00404
 30 Pd    0.00537   -0.01241    0.01273
 31 Pd   -0.00334    0.00020   -0.01479
 32 Au   -0.00396    0.00494   -0.00078
 33 Pd   -0.00792   -0.00403   -0.00155
 34 Au    0.00154    0.00948    0.00577
 35 Pd   -0.00284    0.01070   -0.00025
 36 Pd   -0.00450   -0.00837   -0.02138
 37 Pd   -0.00284   -0.00358   -0.00540
 38 Pd   -0.00488    0.00152    0.01748
 39 Pd    0.00119    0.00454    0.00085
 40 Pd   -0.00166    0.01117    0.01350

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.266    18.265   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    105.254   105.254   1.3% ||
Hamiltonian:                                14.207     0.071   0.0% |
 Atomic:                                     2.735     1.685   0.0% |
  XC Correction:                             1.050     1.050   0.0% |
 Calculate atomic Hamiltonians:              7.424     7.424   0.1% |
 Communicate:                                0.040     0.040   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.064     0.064   0.0% |
 XC 3D grid:                                 3.873     3.873   0.0% |
LCAO initialization:                        81.017     0.448   0.0% |
 LCAO eigensolver:                           7.275     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.471     0.471   0.0% |
  Potential matrix:                          6.630     6.630   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              71.442    71.442   0.9% |
 Set positions (LCAO WFS):                   1.852     0.452   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.926     0.926   0.0% |
  ST tci:                                    0.366     0.366   0.0% |
  mktci:                                     0.105     0.105   0.0% |
PWDescriptor:                                0.613     0.613   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                7863.314   292.457   3.6% ||
 Davidson:                                6734.531  1471.229  18.1% |------|
  Apply H:                                 522.844   513.051   6.3% |--|
   HMM T:                                    9.793     9.793   0.1% |
  Subspace diag:                          1099.269     0.036   0.0% |
   calc_h_matrix:                          746.938   215.680   2.7% ||
    Apply H:                               531.259   520.904   6.4% |--|
     HMM T:                                 10.355    10.355   0.1% |
   diagonalize:                             20.969    20.969   0.3% |
   rotate_psi:                             331.326   331.326   4.1% |-|
  calc. matrices:                         2438.213  1386.834  17.1% |------|
   Apply H:                               1051.379  1031.413  12.7% |----|
    HMM T:                                  19.966    19.966   0.2% |
  diagonalize:                             522.975   522.975   6.4% |--|
  rotate_psi:                              680.001   680.001   8.4% |--|
 Density:                                  487.639     0.007   0.0% |
  Atomic density matrices:                   1.691     1.691   0.0% |
  Mix:                                     193.863   193.863   2.4% ||
  Multipole moments:                         0.144     0.144   0.0% |
  Pseudo density:                          291.934   291.927   3.6% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              320.822     1.344   0.0% |
  Atomic:                                   64.263    41.446   0.5% |
   XC Correction:                           22.817    22.817   0.3% |
  Calculate atomic Hamiltonians:           167.580   167.580   2.1% ||
  Communicate:                               0.190     0.190   0.0% |
  Poisson:                                   1.200     1.200   0.0% |
  XC 3D grid:                               86.244    86.244   1.1% |
 Orthonormalize:                            27.866     0.003   0.0% |
  calc_s_matrix:                             4.767     4.767   0.1% |
  inverse-cholesky:                          0.469     0.469   0.0% |
  projections:                              15.153    15.153   0.2% |
  rotate_psi_s:                              7.474     7.474   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      41.207    41.207   0.5% |
-------------------------------------------------------------------
Total:                                              8123.913 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 13:18:40 2023
