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

User:   lacmarco@node429.cluster
Date:   Mon Mar 27 11:30:49 2023
Arch:   x86_64
Pid:    33200
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: 184.11 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993657    4.010895   20.027237    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  29 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 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 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 11:33:21  -150.508088
iter:   2 11:34:18  -141.240535  -1.32  -1.21
iter:   3 11:35:14  -136.055786  -1.55  -1.27
iter:   4 11:36:11  -149.587324  -0.57  -1.31
iter:   5 11:37:08  -128.020757  -1.14  -1.44
iter:   6 11:38:06  -121.452840  -2.19  -1.75
iter:   7 11:39:03  -119.515087  -2.10  -1.85
iter:   8 11:40:01  -117.894122  -2.40  -1.85
iter:   9 11:41:00  -118.108060  -2.26  -1.94
iter:  10 11:41:56  -117.333377  -2.66  -2.01
iter:  11 11:42:53  -117.061741  -2.81  -2.15
iter:  12 11:43:51  -117.070119c -2.90  -2.23
iter:  13 11:44:50  -116.862994c -2.87  -2.30
iter:  14 11:45:49  -116.832845c -3.24  -2.41
iter:  15 11:46:48  -117.297773  -3.22  -2.44
iter:  16 11:47:49  -116.760907  -3.79  -2.23
iter:  17 11:48:49  -116.766676  -3.63  -2.54
iter:  18 11:49:48  -116.754617c -3.99  -2.67
iter:  19 11:50:45  -116.736375c -3.66  -2.67
iter:  20 11:51:42  -116.728461c -4.04  -2.91
iter:  21 11:52:39  -116.727204c -4.66  -3.22
iter:  22 11:53:38  -116.731171c -4.98  -3.36
iter:  23 11:54:37  -116.725605c -5.12  -3.26
iter:  24 11:55:36  -116.724943c -5.35  -3.52
iter:  25 11:56:35  -116.724719c -5.77  -3.75
iter:  26 11:57:33  -116.724771c -5.85  -3.89
iter:  27 11:58:32  -116.724739c -6.34  -4.00c
iter:  28 11:59:31  -116.724832c -6.58  -4.03c
iter:  29 12:00:30  -116.724792c -6.97  -3.92
iter:  30 12:01:27  -116.724822c -7.11  -4.13c
iter:  31 12:02:25  -116.724867c -6.44  -4.15c
iter:  32 12:03:24  -116.724869c -7.09  -4.22c
iter:  33 12:04:22  -116.724887c -7.22  -4.26c
iter:  34 12:05:22  -116.724864c -6.78  -4.42c
iter:  35 12:06:20  -116.724813c -7.54c -4.51c

Converged after 35 iterations.

Dipole moment: (-5.310463, 0.055178, 0.191355) |e|*Ang

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

Kinetic:       -180.197656
Potential:       +9.964606
External:        +0.000000
XC:             +57.747408
Entropy (-ST):   -2.269895
Local:           -3.104224
--------------------------
Free energy:   -117.859761
Extrapolated:  -116.724813

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25229    1.39727
  0   307     -0.21103    1.21089
  0   308     -0.18938    1.10543
  0   309     -0.18043    1.06102

  1   306     -0.20199    1.16729
  1   307     -0.19262    1.12143
  1   308     -0.17909    1.05435
  1   309     -0.17051    1.01147


Fermi level: -0.16821

No gap

Forces in eV/Ang:
  0 Pd    0.13139   -0.00845    0.10013
  1 Pd    0.00707    0.00465    0.18136
  2 Pd    0.22195   -0.00785   -0.34702
  3 Pd   -0.10679    0.01260   -0.20774
  4 Pd    0.13447   -0.14769   -0.01486
  5 Au    0.00423   -0.17513   -0.19690
  6 Pd   -0.16438   -0.16674    0.30047
  7 Pd    0.12054    0.14373    0.18374
  8 Pd   -0.08341    0.23484   -0.06261
  9 Pd   -0.00890   -0.07719    0.25624
 10 Pd    0.12704    0.00551    0.10929
 11 Pd   -0.12364    0.00556    0.09910
 12 Pd    0.22434    0.00340   -0.12623
 13 Pd   -0.10805   -0.00857   -0.28162
 14 Pd    0.02660    0.15272   -0.16399
 15 Pd    0.00007    0.10257   -0.17814
 16 Au   -0.39252    0.19736   -0.08090
 17 Au    0.16895   -0.22604   -0.01035
 18 Pd   -0.20267   -0.22856    0.35136
 19 Au    0.16439    0.25459    0.92230
 20 Pd    0.00420   -0.05551   -1.02424
 21 Pd   -0.12469    0.12075   -0.03960
 22 Pd   -0.00575    0.00512   -0.08384
 23 Pd   -0.24020   -0.00868   -0.34228
 24 Au    0.16674    0.01359   -0.31962
 25 Pd   -0.14499   -0.15301    0.27682
 26 Au    0.00271    0.00351    0.37103
 27 Pd    0.16349   -0.15546    0.30416
 28 Pd   -0.11155    0.02334    0.20167
 29 Pd    0.08307    0.10621   -0.20156
 30 Pd    0.00313    0.02142   -0.19521
 31 Pd   -0.11994   -0.12188   -0.03060
 32 Pd    0.11633   -0.00246   -0.15044
 33 Au   -0.32912    0.00335   -0.13717
 34 Au    0.16449   -0.01440   -0.30529
 35 Pd   -0.03092    0.14641    0.11702
 36 Pd    0.00473   -0.00058    0.26617
 37 Pd    0.30555    0.14794   -0.02861
 38 Pd   -0.12406   -0.01531    0.33762
 39 Pd    0.21367   -0.10269    0.20940
 40 Pd   -0.12631   -0.03023   -0.10808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.001348   -0.000845   10.010013    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.994363    2.005912   10.018136    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010404    2.004662   11.970746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982978    0.001260   11.984673    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001656   -0.014769   14.009408    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994079    1.987934   13.991205    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.971771    1.988773   16.046389    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005710    0.014373   16.034716    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979868    0.023484   18.015529    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992766    1.997729   18.047413    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.000913    4.011446   10.010929    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.981293    6.016898   10.009910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010643    6.016682   11.992824    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.982852    4.010038   11.977285    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.990869    4.026167   13.994495    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993663    6.026599   13.993081    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.948957    6.036078   16.008252    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.010552    3.988290   16.015307    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967942    3.988038   18.056926    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.010095    6.041801   18.114020    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994077    4.005343   19.924813    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.986634    0.012075    9.996040    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982187    2.005959    9.991616    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.975084    2.004580   11.971219    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.999436    0.001359   11.973486    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984604   -0.015301   14.038577    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983033    2.005799   14.047998    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.015453    1.989901   16.046758    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971607    0.002334   16.036509    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.007411    0.010621   18.001634    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983074    2.007590   18.002268    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.987110    3.998707    9.996940    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.994395    6.016096    9.984956    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.966191    6.016677   11.991730    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.999211    4.009455   11.974919    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.996012    4.025536   14.022597    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983234    6.016284   14.037512    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.029659    6.031136   16.013481    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970356    4.009364   16.050104    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.020471    4.000625   18.042730    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.970131    6.013320   18.010982    ( 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 12:07:48  -124.238636  -1.37
iter:   2 12:08:47  -135.730062  -1.41  -1.80
iter:   3 12:09:48  -123.637891  -1.67  -1.62
iter:   4 12:10:46  -117.725304  -2.41  -1.87
iter:   5 12:11:45  -117.398429  -2.73  -2.31
iter:   6 12:12:44  -117.111931  -3.49  -2.34
iter:   7 12:13:41  -117.082016  -3.32  -2.60
iter:   8 12:14:39  -117.032055c -3.70  -2.65
iter:   9 12:15:37  -117.052443c -3.93  -2.83
iter:  10 12:16:36  -117.017188c -4.35  -2.79
iter:  11 12:17:34  -117.013795c -4.71  -3.05
iter:  12 12:18:33  -117.012786c -4.37  -3.14
iter:  13 12:19:31  -117.014000c -4.90  -3.33
iter:  14 12:20:28  -117.014097c -5.09  -3.35
iter:  15 12:21:25  -117.014858c -5.24  -3.47
iter:  16 12:22:23  -117.012934c -5.41  -3.34
iter:  17 12:23:20  -117.012193c -5.31  -3.61
iter:  18 12:24:18  -117.011792c -5.76  -3.78
iter:  19 12:25:15  -117.011726c -6.36  -3.96
iter:  20 12:26:12  -117.011539c -6.04  -4.04c
iter:  21 12:27:09  -117.011827c -6.46  -4.17c
iter:  22 12:28:06  -117.011585c -6.86  -4.09c
iter:  23 12:29:04  -117.011611c -7.06  -4.21c
iter:  24 12:30:02  -117.011694c -6.93  -4.35c
iter:  25 12:31:00  -117.011722c -7.03  -4.52c
iter:  26 12:31:58  -117.011739c -7.24  -4.61c
iter:  27 12:32:56  -117.011661c -7.32  -4.67c
iter:  28 12:33:53  -117.011759c -7.60c -4.58c

Converged after 28 iterations.

Dipole moment: (-5.368971, -1.500802, 0.172311) |e|*Ang

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

Kinetic:       -184.313746
Potential:      +13.241817
External:        +0.000000
XC:             +58.316115
Entropy (-ST):   -2.273045
Local:           -3.119422
--------------------------
Free energy:   -118.148281
Extrapolated:  -117.011759

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.25924    1.39448
  0   307     -0.21559    1.19629
  0   308     -0.19458    1.09354
  0   309     -0.18866    1.06413

  1   306     -0.20781    1.15862
  1   307     -0.19309    1.08615
  1   308     -0.17743    1.00808
  1   309     -0.17167    0.97924


Fermi level: -0.17582

No gap

Forces in eV/Ang:
  0 Pd    0.09907   -0.01744   -0.08904
  1 Pd   -0.00502   -0.00778   -0.06886
  2 Pd   -0.04139   -0.01009   -0.02318
  3 Pd   -0.00204    0.00650   -0.06307
  4 Pd   -0.00426    0.01834   -0.05044
  5 Au   -0.00784   -0.00449   -0.01376
  6 Pd    0.05863    0.01279    0.04278
  7 Pd   -0.02995   -0.06159    0.19610
  8 Pd   -0.02173    0.06750    0.03714
  9 Pd    0.00216   -0.13045    0.10648
 10 Pd    0.08451    0.01675   -0.08644
 11 Pd   -0.07481    0.01377   -0.09967
 12 Pd   -0.01061    0.01537   -0.01522
 13 Pd   -0.00158   -0.03232   -0.02887
 14 Pd    0.03249   -0.00431    0.00177
 15 Pd   -0.04247   -0.01132    0.10316
 16 Au    0.25109   -0.09359    0.23958
 17 Au   -0.07419    0.13343    0.19264
 18 Pd   -0.11146   -0.01200    0.04537
 19 Au   -0.00357    0.25265    0.15578
 20 Pd    0.01392   -0.14798   -0.44828
 21 Pd   -0.06573    0.03200   -0.08464
 22 Pd   -0.00127    0.00353   -0.13107
 23 Pd    0.07324   -0.01083    0.02101
 24 Au   -0.06246    0.00500    0.07148
 25 Pd    0.03945   -0.02505   -0.04263
 26 Au   -0.00502    0.00228   -0.10699
 27 Pd   -0.03915   -0.00212    0.09062
 28 Pd   -0.01840    0.03814    0.05363
 29 Pd    0.04863    0.04783    0.01397
 30 Pd   -0.00486    0.00212    0.05751
 31 Pd   -0.05202   -0.03250   -0.08002
 32 Pd    0.02706   -0.00308   -0.09713
 33 Au    0.11048    0.01814   -0.04836
 34 Au   -0.06801   -0.00611    0.02903
 35 Pd    0.04098   -0.00152   -0.05752
 36 Pd   -0.08643    0.00230   -0.17018
 37 Pd   -0.11630   -0.03125    0.13310
 38 Pd   -0.00372   -0.01996    0.14539
 39 Pd    0.14063   -0.01658    0.07434
 40 Pd   -0.06042   -0.00627    0.06930

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.015105   -0.002962   10.002179    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993951    2.005142   10.014235    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010404    2.003375   11.960962    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.980534    0.002245   11.973338    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003973   -0.015793   14.003484    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993294    1.983799   13.985586    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.974887    1.986736   16.057389    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004878    0.010500   16.060362    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.975717    0.035874   18.018364    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.992822    1.981603   18.064588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.012958    4.013425   10.003574    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.970397    6.018546   10.000870    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014120    6.018464   11.988509    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.980433    4.006262   11.968225    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995039    4.028858   13.991288    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.988937    6.027468   14.000867    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.968763    6.029756   16.033246    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.005800    3.998453   16.036539    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.951325    3.981958   18.069271    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.013110    6.075214   18.150509    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995714    3.987716   19.853643    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.976728    0.018144    9.985795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.981927    2.006459    9.975284    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.978252    2.003194   11.966453    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.995944    0.002197   11.974809    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.985987   -0.021266   14.039577    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982530    2.006126   14.043789    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.014488    1.986438   16.063160    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967243    0.007065   16.046666    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014549    0.018151   17.999005    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982598    2.008271   18.004618    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.978828    3.992558    9.987396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.999822    6.015702    9.971019    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.971659    6.018766   11.983498    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.995053    4.008476   11.971813    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999933    4.028406   14.018622    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.973710    6.016528   14.024091    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.023055    6.030728   16.027706    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967366    4.006824   16.073299    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.040563    3.996648   18.055353    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.960782    6.011995   18.016454    ( 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 12:35:20  -120.607009  -1.92
iter:   2 12:36:19  -137.877854  -1.54  -1.95
iter:   3 12:37:21  -119.581826  -1.93  -1.61
iter:   4 12:38:21  -117.595069  -2.58  -2.08
iter:   5 12:39:22  -117.173529  -3.16  -2.38
iter:   6 12:40:21  -117.126145  -4.17  -2.67
iter:   7 12:41:20  -117.101674c -3.86  -2.85
iter:   8 12:42:20  -117.095237c -4.32  -3.02
iter:   9 12:43:19  -117.091064c -4.45  -3.12
iter:  10 12:44:54  -117.088479c -5.09  -3.29
iter:  11 12:46:05  -117.089186c -5.30  -3.39
iter:  12 12:47:09  -117.087524c -5.71  -3.42
iter:  13 12:48:10  -117.087601c -5.16  -3.55
iter:  14 12:49:10  -117.087491c -5.57  -3.81
iter:  15 12:50:10  -117.087505c -6.01  -3.76
iter:  16 12:51:10  -117.087482c -6.26  -3.89
iter:  17 12:52:09  -117.087311c -6.20  -4.04c
iter:  18 12:53:09  -117.087516c -6.23  -4.09c
iter:  19 12:54:09  -117.087190c -6.53  -4.05c
iter:  20 12:55:09  -117.087173c -6.97  -4.39c
iter:  21 12:56:09  -117.087089c -6.94  -4.47c
iter:  22 12:57:08  -117.087092c -7.39  -4.66c
iter:  23 12:58:07  -117.087130c -7.67c -4.63c

Converged after 23 iterations.

Dipole moment: (-5.520416, -2.378082, 0.156390) |e|*Ang

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

Kinetic:       -187.412620
Potential:      +15.719807
External:        +0.000000
XC:             +58.857981
Entropy (-ST):   -2.268673
Local:           -3.117961
--------------------------
Free energy:   -118.221467
Extrapolated:  -117.087130

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.26808    1.40158
  0   307     -0.22577    1.21078
  0   308     -0.20227    1.09618
  0   309     -0.19257    1.04794

  1   306     -0.21407    1.15422
  1   307     -0.19939    1.08191
  1   308     -0.17912    0.98072
  1   309     -0.17252    0.94778


Fermi level: -0.18297

No gap

Forces in eV/Ang:
  0 Pd    0.00508   -0.00335   -0.07612
  1 Pd   -0.00023   -0.00262   -0.09347
  2 Pd   -0.07663    0.00256   -0.01033
  3 Pd    0.04441   -0.02389    0.00722
  4 Pd   -0.02844   -0.01816    0.04956
  5 Au    0.02830    0.03290    0.09788
  6 Pd    0.05517    0.04107   -0.06116
  7 Pd   -0.01976    0.00261    0.02668
  8 Pd   -0.06592    0.02762    0.08405
  9 Pd    0.00776   -0.14845   -0.02884
 10 Pd    0.01050    0.00541   -0.06827
 11 Pd   -0.00223   -0.00074   -0.08065
 12 Pd   -0.04849   -0.00328   -0.00999
 13 Pd    0.04336    0.01429    0.02303
 14 Pd   -0.00966   -0.00742    0.05378
 15 Pd    0.01824   -0.00889    0.03803
 16 Au    0.01180   -0.02560    0.08029
 17 Au    0.01231    0.01210    0.15247
 18 Pd   -0.10120    0.01197   -0.01127
 19 Au    0.00831    0.19637    0.05537
 20 Pd    0.02099   -0.12306   -0.08389
 21 Pd   -0.01864    0.00291   -0.06422
 22 Pd    0.01210   -0.00636   -0.07386
 23 Pd    0.05146   -0.01028    0.02252
 24 Au   -0.01704    0.01479   -0.05338
 25 Pd   -0.01969    0.01005   -0.00532
 26 Au    0.01213    0.02330   -0.01309
 27 Pd   -0.08692    0.06620   -0.05347
 28 Pd    0.06842   -0.05914   -0.05372
 29 Pd    0.06644    0.02843    0.10228
 30 Pd    0.00589   -0.02902    0.11634
 31 Pd   -0.02359   -0.00012   -0.05676
 32 Pd    0.01736    0.00513   -0.04430
 33 Au   -0.00369    0.00006   -0.08504
 34 Au   -0.00405   -0.01097   -0.04962
 35 Pd   -0.03896   -0.02900    0.02871
 36 Pd    0.05607   -0.01026    0.04705
 37 Pd   -0.07597   -0.04874    0.07000
 38 Pd    0.02946    0.02464   -0.05143
 39 Pd    0.07310    0.00974    0.00484
 40 Pd   -0.01020    0.03998    0.07019

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.022383   -0.004334    9.989476    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993815    2.004516   10.001404    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001777    2.003148   11.952716    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984748   -0.000533   11.968063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002133   -0.019942   14.007800    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.996899    1.985182   13.995106    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982298    1.990145   16.055921    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002859    0.010537   16.075770    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.964321    0.046575   18.030486    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993833    1.954183   18.069630    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.020261    4.015000    9.992215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964714    6.019147    9.987058    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010753    6.018752   11.984353    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.984502    4.006648   11.965396    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.995597    4.030204   13.995999    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.989561    6.027464   14.007666    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.974924    6.025405   16.053503    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.007031    4.002235   16.065797    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.929126    3.979246   18.075610    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.016842    6.117580   18.180421    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999278    3.963365   19.805176    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969178    0.021978    9.972581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.983434    2.005828    9.957954    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.984532    2.001160   11.964746    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.993633    0.004675   11.965305    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.982607   -0.023556   14.041591    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.984017    2.009482   14.043466    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003570    1.992822   16.064924    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973946    0.001033   16.045045    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.027202    0.025942   18.010279    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983244    2.004743   18.019852    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971285    3.989066    9.975561    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.005345    6.016227    9.958131    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.970536    6.019633   11.967402    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.994240    4.006461   11.961186    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995886    4.026810   14.021972    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977654    6.015213   14.027467    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.012602    6.025136   16.042716    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969166    4.009063   16.078325    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.060382    3.995533   18.062808    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954597    6.016695   18.027338    ( 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 12:59:36  -119.938682  -2.06
iter:   2 13:00:34  -142.784823  -1.54  -2.00
iter:   3 13:01:34  -119.374537  -2.04  -1.55
iter:   4 13:02:33  -117.401089  -2.57  -2.14
iter:   5 13:03:31  -117.190968  -3.27  -2.51
iter:   6 13:04:31  -117.172998c -4.12  -2.73
iter:   7 13:05:31  -117.141002c -4.19  -2.81
iter:   8 13:06:29  -117.135527c -4.43  -3.05
iter:   9 13:07:27  -117.131426c -4.52  -3.17
iter:  10 13:08:25  -117.129860c -5.22  -3.35
iter:  11 13:09:23  -117.129900c -5.51  -3.45
iter:  12 13:10:21  -117.128593c -5.18  -3.48
iter:  13 13:11:21  -117.128738c -5.68  -3.69
iter:  14 13:12:20  -117.128585c -6.08  -3.85
iter:  15 13:13:19  -117.128288c -5.92  -3.69
iter:  16 13:14:19  -117.128217c -6.27  -4.03c
iter:  17 13:15:17  -117.128193c -6.60  -4.23c
iter:  18 13:16:15  -117.128271c -6.74  -4.27c
iter:  19 13:17:15  -117.128216c -7.15  -4.48c
iter:  20 13:18:13  -117.128312c -7.37  -4.55c
iter:  21 13:19:13  -117.128271c -7.27  -4.58c
iter:  22 13:20:11  -117.128279c -7.71c -4.72c

Converged after 22 iterations.

Dipole moment: (-5.427950, -2.717683, 0.141504) |e|*Ang

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

Kinetic:       -192.104557
Potential:      +19.592243
External:        +0.000000
XC:             +59.645809
Entropy (-ST):   -2.262199
Local:           -3.130675
--------------------------
Free energy:   -118.259378
Extrapolated:  -117.128279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28055    1.41331
  0   307     -0.23781    1.22214
  0   308     -0.21263    1.09968
  0   309     -0.20031    1.03842

  1   306     -0.22368    1.15403
  1   307     -0.21027    1.08799
  1   308     -0.18844    0.97906
  1   309     -0.17587    0.91641


Fermi level: -0.19263

No gap

Forces in eV/Ang:
  0 Pd   -0.01977    0.00631   -0.04168
  1 Pd   -0.00465    0.00056   -0.03745
  2 Pd    0.02405   -0.00446    0.02382
  3 Pd   -0.00758    0.02319    0.04063
  4 Pd    0.00100   -0.00316    0.01709
  5 Au   -0.02834    0.02284    0.00534
  6 Pd   -0.01303    0.02598   -0.02966
  7 Pd   -0.00823   -0.01069   -0.05362
  8 Pd   -0.08075    0.00561    0.07427
  9 Pd   -0.00092   -0.10865   -0.06574
 10 Pd   -0.00763   -0.00421   -0.03960
 11 Pd    0.01178   -0.00781   -0.05648
 12 Pd   -0.01961   -0.00559   -0.00117
 13 Pd    0.00278   -0.01092    0.03273
 14 Pd    0.02124   -0.00089    0.03298
 15 Pd    0.01376   -0.02389    0.01432
 16 Au    0.00011    0.00059    0.03390
 17 Au   -0.01346    0.02390    0.12289
 18 Pd   -0.03201    0.01829   -0.01539
 19 Au   -0.00900    0.03313    0.04483
 20 Pd    0.00851   -0.03024    0.07193
 21 Pd    0.00839   -0.00092   -0.05307
 22 Pd    0.00280   -0.00377   -0.05214
 23 Pd   -0.00545    0.00071    0.00282
 24 Au   -0.00527   -0.01802   -0.03807
 25 Pd    0.01570   -0.01144    0.00319
 26 Au   -0.00610   -0.00530    0.01261
 27 Pd    0.04174    0.00494   -0.03411
 28 Pd    0.00091    0.00040   -0.03918
 29 Pd    0.09281    0.03712    0.06694
 30 Pd   -0.00769   -0.03356    0.03348
 31 Pd    0.00074    0.00025   -0.04044
 32 Pd    0.00363    0.00430   -0.02483
 33 Au    0.02378   -0.01713   -0.00947
 34 Au   -0.01105    0.02178   -0.03048
 35 Pd   -0.01950    0.02315    0.01171
 36 Pd    0.00182   -0.01565    0.02511
 37 Pd   -0.01232    0.00377    0.02389
 38 Pd    0.00746   -0.00101   -0.08124
 39 Pd    0.02537    0.01334   -0.01421
 40 Pd    0.01077    0.05182    0.06137

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.024139   -0.004197    9.978686    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993065    2.004296    9.991923    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.002956    2.002238   11.951443    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984395    0.002076   11.970100    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002313   -0.022084   14.010611    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.993875    1.987888   13.997554    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.982887    1.994249   16.053498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001172    0.008711   16.077121    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.948620    0.052954   18.045023    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994003    1.927826   18.064943    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.023477    4.015197    9.982220    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.962762    6.018484    9.973648    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.007889    6.018325   11.982030    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985573    4.004631   11.967270    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.999458    4.031179   14.001319    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.990982    6.024401   14.012626    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.979109    6.023563   16.068143    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.005090    4.007902   16.095347    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.914911    3.979662   18.077890    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.017469    6.140763   18.203153    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.001829    3.948862   19.787851    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.966324    0.024164    9.959399    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984241    2.005186    9.942640    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985719    2.000413   11.963269    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.991957    0.003032   11.956622    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.983740   -0.027064   14.043320    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983535    2.009812   14.045197    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.006300    1.994659   16.063685    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975254    0.000009   16.040916    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.045449    0.034919   18.022432    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982285    1.999056   18.029244    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.967606    3.986876    9.964711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008585    6.016932    9.948283    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.973785    6.017796   11.959639    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.992098    4.008755   11.952588    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992427    4.030308   14.024265    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.977679    6.012631   14.030504    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.007223    6.024172   16.052793    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970089    4.009190   16.072503    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.073478    3.996288   18.065377    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.952579    6.025212   18.039986    ( 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 13:21:40  -118.386790  -2.40
iter:   2 13:22:40  -133.623614  -1.82  -2.16
iter:   3 13:23:38  -118.343514  -2.32  -1.65
iter:   4 13:24:37  -117.215579  -2.87  -2.28
iter:   5 13:25:36  -117.174451  -3.60  -2.78
iter:   6 13:26:35  -117.167212c -4.37  -2.91
iter:   7 13:27:33  -117.150050c -4.80  -2.98
iter:   8 13:28:31  -117.147791c -4.65  -3.25
iter:   9 13:29:31  -117.146858c -5.04  -3.43
iter:  10 13:30:30  -117.145840c -5.64  -3.52
iter:  11 13:31:29  -117.145495c -5.46  -3.64
iter:  12 13:32:29  -117.145256c -5.77  -3.83
iter:  13 13:33:28  -117.145569c -6.08  -3.92
iter:  14 13:34:28  -117.145067c -6.48  -4.11c
iter:  15 13:35:26  -117.145223c -6.28  -3.92
iter:  16 13:36:24  -117.145328c -6.63  -4.24c
iter:  17 13:37:23  -117.145238c -7.07  -4.28c
iter:  18 13:38:22  -117.145284c -7.00  -4.37c
iter:  19 13:39:21  -117.145119c -6.95  -4.40c
iter:  20 13:40:20  -117.145283c -7.54c -4.61c

Converged after 20 iterations.

Dipole moment: (-5.186311, -3.163737, 0.132390) |e|*Ang

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

Kinetic:       -196.090471
Potential:      +22.895586
External:        +0.000000
XC:             +60.329194
Entropy (-ST):   -2.257025
Local:           -3.151079
--------------------------
Free energy:   -118.273795
Extrapolated:  -117.145283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.28918    1.42230
  0   307     -0.24595    1.23015
  0   308     -0.21955    1.10196
  0   309     -0.20590    1.03403

  1   306     -0.23145    1.16044
  1   307     -0.21958    1.10214
  1   308     -0.19330    0.97110
  1   309     -0.17992    0.90445


Fermi level: -0.19909

No gap

Forces in eV/Ang:
  0 Pd   -0.01729    0.00933    0.00190
  1 Pd   -0.00501    0.00000    0.00183
  2 Pd   -0.01178    0.00608    0.00613
  3 Pd    0.00490   -0.01879    0.00317
  4 Pd   -0.01385   -0.01519    0.00181
  5 Au    0.01116    0.02868    0.03475
  6 Pd   -0.02494   -0.00724    0.01331
  7 Pd    0.00804   -0.01626   -0.03659
  8 Pd   -0.04903   -0.01572    0.02380
  9 Pd   -0.00053   -0.01388   -0.02933
 10 Pd   -0.01320   -0.01214    0.00422
 11 Pd    0.02289   -0.00128    0.01288
 12 Pd    0.01459   -0.00526   -0.00473
 13 Pd   -0.00380    0.01404   -0.00708
 14 Pd    0.00328    0.01001    0.01141
 15 Pd    0.00636   -0.01734   -0.00243
 16 Au   -0.03518    0.03888    0.00249
 17 Au    0.01451   -0.01961    0.04516
 18 Pd    0.00450    0.00118    0.01482
 19 Au    0.00108   -0.01314    0.03090
 20 Pd   -0.00058   -0.01082    0.06283
 21 Pd    0.00723   -0.01055   -0.00278
 22 Pd    0.00483    0.00098    0.00737
 23 Pd   -0.00516    0.00238   -0.00872
 24 Au    0.00895    0.00603   -0.01336
 25 Pd    0.00510   -0.00493   -0.01407
 26 Au   -0.00084   -0.00214   -0.05028
 27 Pd    0.01401   -0.00267   -0.01828
 28 Pd    0.00478   -0.00933   -0.01108
 29 Pd    0.03575    0.00283    0.02174
 30 Pd    0.00160    0.01298   -0.00829
 31 Pd    0.00479    0.00334   -0.00613
 32 Pd   -0.00477    0.00136   -0.01138
 33 Au   -0.02507    0.00664   -0.00600
 34 Au    0.01692   -0.02153   -0.00382
 35 Pd   -0.02490    0.00610    0.02074
 36 Pd    0.00827   -0.00250    0.01078
 37 Pd    0.02369    0.02739    0.02154
 38 Pd   -0.00150    0.01700   -0.02315
 39 Pd   -0.00459    0.00403   -0.00691
 40 Pd    0.01847    0.02534    0.01782

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.022820   -0.003174    9.976780    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992342    2.004223    9.990275    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.001496    2.002754   11.952025    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.984932    0.000343   11.970582    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.000662   -0.024003   14.011001    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.994644    1.991680   14.001948    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.980436    1.994179   16.054739    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.001642    0.006175   16.073936    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.940472    0.052321   18.050212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993980    1.921596   18.061215    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.022787    4.013898    9.980711    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.964811    6.018297    9.972557    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.008986    6.017724   11.981118    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.985330    4.005784   11.966738    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.000585    4.032393   14.003535    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991727    6.021816   14.013688    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.977095    6.027233   16.071868    ( 0.0000,  0.0000,  0.0000)
  17 Au     5.006017    4.007269   16.106034    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.912832    3.979918   18.080003    ( 0.0000,  0.0000,  0.0000)
  19 Au     5.017586    6.143850   18.210516    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.002214    3.944723   19.790828    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.966472    0.023374    9.956668    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.984917    2.005217    9.940554    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.985761    2.000528   11.962298    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.992353    0.003485   11.954257    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.984780   -0.028227   14.041616    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.983333    2.009615   14.038949    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.008110    1.994677   16.061681    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975950   -0.001033   16.039171    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.052585    0.036807   18.026965    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982294    1.999685   18.030073    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.967409    3.986828    9.961969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     1.008601    6.017182    9.945063    ( 0.0000,  0.0000,  0.0000)
  33 Au     6.972093    6.018364   11.957612    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.993312    4.006604   11.951127    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.989238    4.031487   14.026671    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978197    6.011956   14.031247    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.008442    6.026984   16.057478    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970093    4.011077   16.069468    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.075519    3.996840   18.065225    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.954180    6.029436   18.044373    ( 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 13:41:40  -117.465953  -3.33
iter:   2 13:42:42  -125.446790  -2.27  -2.42
iter:   3 13:43:46  -117.534321  -2.75  -1.80
iter:   4 13:44:49  -117.172931  -3.44  -2.46
iter:   5 13:45:53  -117.150064  -4.17  -3.05
iter:   6 13:46:54  -117.149909c -5.13  -3.52
iter:   7 13:47:54  -117.149046c -5.54  -3.69
iter:   8 13:48:53  -117.148985c -5.64  -3.82
iter:   9 13:49:50  -117.148686c -6.10  -3.99
iter:  10 13:50:50  -117.148645c -6.30  -4.06c
iter:  11 13:51:50  -117.148869c -6.48  -4.24c
iter:  12 13:52:48  -117.148596c -6.76  -4.15c
iter:  13 13:53:46  -117.148680c -6.96  -4.43c
iter:  14 13:54:46  -117.148569c -7.29  -4.53c
iter:  15 13:55:42  -117.148611c -7.40c -4.60c

Converged after 15 iterations.

Dipole moment: (-5.049681, -2.861629, 0.132840) |e|*Ang

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

Kinetic:       -197.625219
Potential:      +24.214986
External:        +0.000000
XC:             +60.537966
Entropy (-ST):   -2.256758
Local:           -3.147965
--------------------------
Free energy:   -118.276990
Extrapolated:  -117.148611

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29085    1.42170
  0   307     -0.24796    1.23105
  0   308     -0.22124    1.10134
  0   309     -0.20830    1.03700

  1   306     -0.23427    1.16534
  1   307     -0.22246    1.10740
  1   308     -0.19471    0.96907
  1   309     -0.18098    0.90073


Fermi level: -0.20090

No gap

Forces in eV/Ang:
  0 Pd   -0.00262    0.00304   -0.00589
  1 Pd   -0.00269   -0.00324   -0.00026
  2 Pd    0.02831   -0.00440    0.00268
  3 Pd   -0.00965    0.01353    0.00471
  4 Pd    0.00843   -0.00058   -0.00974
  5 Au   -0.00378   -0.00073    0.00131
  6 Pd   -0.01834   -0.01104   -0.00079
  7 Pd    0.00553   -0.01085   -0.00160
  8 Pd   -0.00801   -0.00536    0.01945
  9 Pd   -0.00100   -0.00409    0.00153
 10 Pd   -0.00343   -0.00409   -0.01074
 11 Pd    0.00265    0.00022   -0.00852
 12 Pd    0.00472   -0.00311   -0.01045
 13 Pd   -0.00501   -0.00637   -0.00941
 14 Pd    0.00606    0.01101    0.01517
 15 Pd   -0.00320   -0.01032    0.01079
 16 Au   -0.00168    0.00461   -0.00892
 17 Au   -0.00336    0.00872    0.01214
 18 Pd    0.00869    0.00333    0.02208
 19 Au    0.00253   -0.01087    0.01928
 20 Pd    0.00145   -0.01391    0.01966
 21 Pd    0.00240    0.00009   -0.01343
 22 Pd   -0.00013   -0.00044   -0.01198
 23 Pd   -0.02629    0.00235   -0.01481
 24 Au    0.00531   -0.01377   -0.01353
 25 Pd   -0.00356   -0.00082   -0.01105
 26 Au   -0.00125    0.00191   -0.00525
 27 Pd    0.02000   -0.01253   -0.00987
 28 Pd   -0.00847    0.01587   -0.02405
 29 Pd   -0.00043    0.00279    0.01264
 30 Pd   -0.00248    0.02388   -0.00347
 31 Pd    0.00402   -0.00168   -0.01316
 32 Pd   -0.00101   -0.00388   -0.01359
 33 Au    0.00546   -0.00927    0.00502
 34 Au   -0.00289    0.01470   -0.00208
 35 Pd   -0.00530    0.01167    0.00904
 36 Pd   -0.00108   -0.00636   -0.00898
 37 Pd    0.00988    0.01304    0.00674
 38 Pd    0.00045    0.00777   -0.00948
 39 Pd   -0.00538    0.00444    0.01397
 40 Pd    0.00803   -0.00238    0.02275

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.338    18.338   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.814   102.814   1.2% |
Hamiltonian:                                14.214     0.068   0.0% |
 Atomic:                                     2.910     1.862   0.0% |
  XC Correction:                             1.048     1.048   0.0% |
 Calculate atomic Hamiltonians:              7.378     7.378   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 3.793     3.793   0.0% |
LCAO initialization:                        82.435     0.438   0.0% |
 LCAO eigensolver:                           7.372     0.002   0.0% |
  Calculate projections:                     0.064     0.064   0.0% |
  DenseAtomicCorrection:                     0.060     0.060   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.459     0.459   0.0% |
  Potential matrix:                          6.739     6.739   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              72.781    72.781   0.8% |
 Set positions (LCAO WFS):                   1.845     0.452   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.919     0.919   0.0% |
  ST tci:                                    0.355     0.355   0.0% |
  mktci:                                     0.117     0.117   0.0% |
PWDescriptor:                                0.568     0.568   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                8450.203   501.998   5.8% |-|
 Davidson:                                7041.740  1568.361  18.0% |------|
  Apply H:                                 531.971   521.582   6.0% |-|
   HMM T:                                   10.389    10.389   0.1% |
  Subspace diag:                          1150.921     0.036   0.0% |
   calc_h_matrix:                          771.899   228.073   2.6% ||
    Apply H:                               543.826   533.050   6.1% |-|
     HMM T:                                 10.776    10.776   0.1% |
   diagonalize:                             23.610    23.610   0.3% |
   rotate_psi:                             355.376   355.376   4.1% |-|
  calc. matrices:                         2497.391  1445.906  16.6% |------|
   Apply H:                               1051.485  1030.898  11.8% |----|
    HMM T:                                  20.587    20.587   0.2% |
  diagonalize:                             544.158   544.158   6.2% |-|
  rotate_psi:                              748.938   748.938   8.6% |--|
 Density:                                  540.243     0.007   0.0% |
  Atomic density matrices:                   1.772     1.772   0.0% |
  Mix:                                     219.027   219.027   2.5% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          319.294   319.288   3.7% ||
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              338.547     1.447   0.0% |
  Atomic:                                   78.583    55.227   0.6% |
   XC Correction:                           23.355    23.355   0.3% |
  Calculate atomic Hamiltonians:           168.225   168.225   1.9% ||
  Communicate:                               0.082     0.082   0.0% |
  Poisson:                                   1.210     1.210   0.0% |
  XC 3D grid:                               89.000    89.000   1.0% |
 Orthonormalize:                            27.675     0.003   0.0% |
  calc_s_matrix:                             4.832     4.832   0.1% |
  inverse-cholesky:                          0.392     0.392   0.0% |
  projections:                              14.983    14.983   0.2% |
  rotate_psi_s:                              7.466     7.466   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      40.930    40.930   0.5% |
-------------------------------------------------------------------
Total:                                              8709.529 100.0%

Memory usage: 1.01 GiB
Date: Mon Mar 27 13:55:59 2023
