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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 11:33:11 2023
Arch:   x86_64
Pid:    95047
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: 184.66 MiB
  Calculator: 508.25 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 439.12 MiB
      Arrays psit_nG: 200.64 MiB
      Eigensolver: 224.68 MiB
      Projections: 2.11 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

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

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd        |  
 |    |Pd        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Pd     Pd  |  
 |    PdPd      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 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 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 11:34:52  -152.145812
iter:   2 11:35:26  -148.344124  -1.26  -1.21
iter:   3 11:35:59  -152.677382  -1.53  -1.24
iter:   4 11:36:32  -138.275735  -1.54  -1.22
iter:   5 11:37:05  -131.137302  -0.71  -1.30
iter:   6 11:37:38  -125.543381  -1.27  -1.57
iter:   7 11:38:11  -121.071802  -2.05  -1.78
iter:   8 11:38:44  -119.443618  -1.82  -1.83
iter:   9 11:39:17  -119.468924  -2.44  -1.92
iter:  10 11:39:50  -117.911344  -2.42  -1.94
iter:  11 11:40:24  -117.794767  -2.68  -2.11
iter:  12 11:40:57  -117.625453c -3.29  -2.23
iter:  13 11:41:30  -117.447767  -3.03  -2.29
iter:  14 11:42:04  -117.394955c -3.13  -2.37
iter:  15 11:42:37  -117.548448c -3.35  -2.52
iter:  16 11:43:11  -117.305787c -3.62  -2.40
iter:  17 11:43:44  -117.269447c -4.04  -2.66
iter:  18 11:44:17  -117.248906c -3.67  -2.86
iter:  19 11:44:51  -117.248481c -4.07  -3.11
iter:  20 11:45:24  -117.247140c -4.85  -3.20
iter:  21 11:45:58  -117.246808c -4.90  -3.32
iter:  22 11:46:35  -117.245711c -5.50  -3.32
iter:  23 11:47:12  -117.244762c -5.88  -3.53
iter:  24 11:47:53  -117.244882c -5.97  -3.62
iter:  25 11:48:36  -117.244654c -5.89  -3.66
iter:  26 11:49:21  -117.244795c -6.03  -3.70
iter:  27 11:50:05  -117.245123c -6.30  -3.83
iter:  28 11:50:49  -117.244902c -6.04  -3.94
iter:  29 11:51:33  -117.244628c -6.07  -3.60
iter:  30 11:52:17  -117.244514c -6.43  -4.18c
iter:  31 11:53:01  -117.244549c -7.34  -4.31c
iter:  32 11:53:42  -117.244582c -6.98  -4.35c
iter:  33 11:54:21  -117.244584c -7.06  -4.44c
iter:  34 11:55:04  -117.244622c -7.71c -4.62c

Converged after 34 iterations.

Dipole moment: (-5.928683, 0.001011, 0.252171) |e|*Ang

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

Kinetic:       -185.336670
Potential:      +12.259750
External:        +0.000000
XC:             +60.046609
Entropy (-ST):   -2.280642
Local:           -3.073989
--------------------------
Free energy:   -118.384943
Extrapolated:  -117.244622

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30239    1.47082
  0   307     -0.26142    1.29703
  0   308     -0.23204    1.15805
  0   309     -0.20198    1.00908

  1   306     -0.23258    1.16068
  1   307     -0.22314    1.11437
  1   308     -0.20055    1.00194
  1   309     -0.14740    0.74211


Fermi level: -0.20017

No gap

Forces in eV/Ang:
  0 Pd    0.15409    0.13720   -0.01894
  1 Pd   -0.05599   -0.06441    0.06802
  2 Pd    0.27017   -0.17119    0.04871
  3 Pd    0.12536    0.00580   -0.15707
  4 Au    0.16340    0.17968    0.01610
  5 Pd    0.00834    0.18445    0.12840
  6 Pd    0.09146    0.19552    0.20168
  7 Pd    0.12823    0.00101    0.29978
  8 Pd    0.14469    0.00333   -0.06190
  9 Pd   -0.00260    0.02869    0.08374
 10 Au    0.41974   -0.18096   -0.70579
 11 Pd    0.21073    0.05091    0.06687
 12 Au    0.39579    0.23071    0.07265
 13 Pd    0.16005    0.00127    0.03927
 14 Pd    0.14196   -0.12873    0.32994
 15 Pd    0.28926   -0.18150    0.12866
 16 Pd    0.09076   -0.21294    0.21730
 17 Pd   -0.00345    0.00233    0.00944
 18 Pd    0.01825   -0.00364    0.08262
 19 Pd    0.00058   -0.02734    0.08646
 20 Pd   -0.00080    0.00116   -1.15229
 21 Pd   -0.13612   -0.12788    0.00109
 22 Au    0.07373   -0.30019   -0.68690
 23 Au   -0.39465   -0.19164    0.06423
 24 Pd   -0.14218   -0.00049    0.01732
 25 Pd   -0.13031   -0.14360    0.00349
 26 Pd   -0.00256    0.15905    0.19511
 27 Pd   -0.09945    0.07975    0.09179
 28 Au   -0.16347    0.00101    0.29178
 29 Pd   -0.13746   -0.00631   -0.09814
 30 Pd    0.00916    0.15771   -0.09850
 31 Pd   -0.27906    0.13648   -0.10718
 32 Au   -0.31064    0.29792   -0.69379
 33 Pd   -0.27538    0.14950    0.07760
 34 Au   -0.22500    0.00157    0.44308
 35 Pd   -0.15747    0.12455    0.31572
 36 Pd   -0.25913   -0.15825    0.18577
 37 Pd   -0.09822   -0.07738    0.08170
 38 Pd    0.00257    0.00221    0.21543
 39 Pd   -0.00882    0.00262    0.05523
 40 Pd   -0.00442   -0.15805   -0.09747

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.003618    0.013720    9.998106    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.988058    1.999007   10.006802    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015226    1.988329   12.010319    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006192    0.000580   11.989740    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.004549    0.017968   14.012505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994491    2.023892   14.023735    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997355    2.025000   16.036510    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006479    0.000101   16.046320    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002678    0.000333   18.015599    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993397    2.008316   18.030163    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.030183    3.992799    9.929421    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014730    6.021433   10.006687    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.027788    6.039413   12.012712    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.009662    4.011022   12.009374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002405    3.998021   14.043889    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.022583    5.998192   14.023761    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997286    5.995048   16.038073    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993311    4.011127   16.017286    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.990034    4.010531   18.030051    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993714    6.013608   18.030435    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993576    4.011011   19.912008    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985492   -0.012788   10.000109    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.990135    1.975428    9.931310    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.959639    1.986283   12.011871    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968544   -0.000049   12.007179    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.986073   -0.014360   14.011244    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.982506    2.021353   14.030405    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.989159    2.013422   16.025521    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.966414    0.000101   16.045521    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.985358   -0.000631   18.011976    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983678    2.021218   18.011939    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.971198    4.024543    9.989282    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.951697    6.046134    9.930621    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.971566    6.031292   12.013207    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.960262    4.011052   12.049755    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.983356    4.023350   14.042467    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.956849    6.000517   14.029472    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.989282    6.008604   16.024513    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.983018    4.011115   16.037885    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.998222    4.011157   18.027312    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982320    6.000537   18.012043    ( 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 11:56:26  -149.465876  -1.17
iter:   2 11:57:11  -300.036809  -0.19  -1.46
iter:   3 11:57:56  -134.347717  -1.06  -1.05
iter:   4 11:58:41  -120.037435  -1.66  -1.72
iter:   5 11:59:26  -118.359547  -2.33  -2.14
iter:   6 12:00:12  -118.183309  -2.71  -2.27
iter:   7 12:00:59  -118.119951c -2.74  -2.26
iter:   8 12:01:44  -117.688375  -3.58  -2.31
iter:   9 12:02:31  -117.626097  -3.42  -2.57
iter:  10 12:03:17  -117.594425c -3.61  -2.70
iter:  11 12:04:02  -117.589872c -4.19  -2.91
iter:  12 12:04:48  -117.587320c -4.65  -2.98
iter:  13 12:05:34  -117.588570c -4.92  -2.97
iter:  14 12:06:19  -117.582755c -4.35  -3.03
iter:  15 12:07:04  -117.582600c -4.83  -3.19
iter:  16 12:07:50  -117.581087c -5.08  -3.36
iter:  17 12:08:35  -117.580154c -5.15  -3.49
iter:  18 12:09:20  -117.581319c -5.31  -3.67
iter:  19 12:10:05  -117.580123c -5.71  -3.66
iter:  20 12:10:51  -117.580000c -5.56  -3.48
iter:  21 12:11:35  -117.579898c -6.04  -3.93
iter:  22 12:12:21  -117.579927c -6.47  -4.01c
iter:  23 12:13:06  -117.579891c -6.46  -4.03c
iter:  24 12:13:50  -117.579868c -6.54  -4.06c
iter:  25 12:14:36  -117.582054c -6.18  -4.12c
iter:  26 12:15:22  -117.580026c -6.29  -3.67
iter:  27 12:16:08  -117.580030c -7.02  -4.40c
iter:  28 12:16:53  -117.580020c -7.43c -4.47c

Converged after 28 iterations.

Dipole moment: (-8.549838, -0.206767, 0.258899) |e|*Ang

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

Kinetic:       -193.487379
Potential:      +19.162081
External:        +0.000000
XC:             +61.008047
Entropy (-ST):   -2.283860
Local:           -3.120840
--------------------------
Free energy:   -118.721950
Extrapolated:  -117.580020

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31149    1.47367
  0   307     -0.27042    1.29991
  0   308     -0.23354    1.12436
  0   309     -0.21111    1.01290

  1   306     -0.24184    1.16500
  1   307     -0.23315    1.12248
  1   308     -0.20886    1.00161
  1   309     -0.15141    0.72190


Fermi level: -0.20853

No gap

Forces in eV/Ang:
  0 Pd    0.06160    0.00769   -0.02025
  1 Pd    0.01107   -0.04427   -0.05845
  2 Pd   -0.07136    0.11471   -0.08382
  3 Pd    0.01724   -0.00692    0.02678
  4 Au    0.00020   -0.02899    0.23547
  5 Pd    0.02417    0.02420    0.15607
  6 Pd    0.01924   -0.03233    0.12227
  7 Pd   -0.01076   -0.00270    0.09331
  8 Pd    0.06971    0.00268   -0.03438
  9 Pd    0.00969   -0.09131    0.01270
 10 Au   -0.02687    0.03105   -0.16159
 11 Pd    0.07694    0.00485   -0.05056
 12 Au   -0.14562   -0.16864   -0.11503
 13 Pd   -0.05272    0.01788   -0.00254
 14 Pd    0.02603    0.04091    0.03617
 15 Pd   -0.00310    0.00470    0.14935
 16 Pd    0.02068    0.04490    0.00758
 17 Pd    0.01736    0.00115    0.14561
 18 Pd   -0.09958   -0.00450    0.04081
 19 Pd    0.01286    0.09176    0.01506
 20 Pd    0.00493    0.00096   -0.61588
 21 Pd   -0.07943   -0.00344   -0.07191
 22 Au   -0.01397    0.02032   -0.17399
 23 Au    0.13527    0.03392   -0.05286
 24 Pd   -0.01635   -0.00722   -0.00264
 25 Pd   -0.03268    0.00595    0.12288
 26 Pd   -0.05124   -0.03341    0.12820
 27 Pd   -0.04069    0.01591    0.03843
 28 Au    0.05001   -0.00466    0.00086
 29 Pd   -0.08435   -0.00540    0.03753
 30 Pd   -0.00124    0.09092   -0.00395
 31 Pd   -0.01236    0.00212    0.02305
 32 Au    0.01877   -0.04234   -0.17095
 33 Pd    0.04094    0.00440   -0.01228
 34 Au    0.10484    0.01448   -0.28421
 35 Pd   -0.05544   -0.05063    0.15896
 36 Pd    0.05710    0.05743    0.12236
 37 Pd   -0.03617   -0.01594    0.14332
 38 Pd   -0.02376    0.00015    0.12916
 39 Pd    0.09935    0.00224   -0.01495
 40 Pd   -0.01336   -0.09082   -0.00328

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Pd     Pd |  
 |    |Pd        Pd       |  
 |    | Au Pd     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     3.014356    0.017675    9.995279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.988133    1.992316   10.001362    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.012729    1.998172   12.001434    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.011020   -0.000114   11.989443    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008193    0.018504   14.040854    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997549    2.030856   14.045135    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001669    2.025489   16.055515    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008042   -0.000198   16.064056    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.014172    0.000726   18.010140    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994491    1.998097   18.033529    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.036290    3.992480    9.894570    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.028547    6.023138   10.002158    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.019248    6.024477   12.000648    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.006940    4.013176   12.009943    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.008646    4.000032   14.055500    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.028624    5.994729   14.044366    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.001755    5.995667   16.043789    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.995299    4.011315   16.034805    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.978601    4.009916   18.036734    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995256    6.023910   18.034142    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.994145    4.011151   19.813257    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.973032   -0.016030    9.991584    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.990107    1.971192    9.895404    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.966974    1.986069   12.007010    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.963450   -0.000919   12.007249    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.979300   -0.016835   14.025929    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.976358    2.020905   14.049969    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.982118    2.017081   16.032123    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.968737   -0.000431   16.052088    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.972283   -0.001412   18.014263    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.983733    2.035522   18.009287    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.963545    4.027818    9.989647    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.947045    6.047703    9.894924    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.970331    6.035127   12.013467    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.967739    4.012808   12.025787    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.973276    4.020091   14.068360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.957895    6.003837   14.048135    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.982805    6.004995   16.043361    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.980251    4.011182   16.058014    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.009837    4.011481   18.026759    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980634    5.986238   18.009492    ( 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 12:18:02  -134.180943  -1.62
iter:   2 12:18:46  -219.652033  -0.70  -1.62
iter:   3 12:19:31  -128.198829  -1.42  -1.21
iter:   4 12:20:16  -118.962698  -1.96  -1.85
iter:   5 12:21:01  -117.973603  -2.61  -2.28
iter:   6 12:21:46  -117.961084  -3.17  -2.47
iter:   7 12:22:32  -117.770208c -3.24  -2.49
iter:   8 12:23:17  -117.732145c -4.18  -2.66
iter:   9 12:24:03  -117.717281c -3.74  -2.70
iter:  10 12:24:48  -117.683574c -4.05  -2.86
iter:  11 12:25:34  -117.679178c -4.46  -3.05
iter:  12 12:26:20  -117.691281c -4.40  -3.16
iter:  13 12:27:06  -117.674012c -4.64  -2.97
iter:  14 12:27:50  -117.672825c -5.15  -3.43
iter:  15 12:28:36  -117.671976c -5.37  -3.53
iter:  16 12:29:23  -117.671485c -5.67  -3.51
iter:  17 12:30:07  -117.671231c -5.70  -3.61
iter:  18 12:30:52  -117.671984c -5.81  -3.81
iter:  19 12:31:39  -117.671238c -6.55  -4.07c
iter:  20 12:32:24  -117.671794c -6.46  -4.02c
iter:  21 12:33:09  -117.671793c -6.72  -4.20c
iter:  22 12:33:54  -117.671682c -6.95  -4.31c
iter:  23 12:34:40  -117.671691c -7.20  -4.42c
iter:  24 12:35:24  -117.671626c -7.42c -4.46c

Converged after 24 iterations.

Dipole moment: (-8.980688, -0.022813, 0.257162) |e|*Ang

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

Kinetic:       -196.117330
Potential:      +21.287617
External:        +0.000000
XC:             +61.400469
Entropy (-ST):   -2.278616
Local:           -3.103072
--------------------------
Free energy:   -118.810934
Extrapolated:  -117.671626

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31654    1.46512
  0   307     -0.28002    1.31060
  0   308     -0.23966    1.11887
  0   309     -0.21759    1.00909

  1   306     -0.24990    1.16898
  1   307     -0.23888    1.11504
  1   308     -0.21528    0.99754
  1   309     -0.16234    0.73901


Fermi level: -0.21577

No gap

Forces in eV/Ang:
  0 Pd    0.01116   -0.02706    0.01800
  1 Pd    0.02054   -0.00074   -0.03274
  2 Pd   -0.06560    0.01528    0.01327
  3 Pd   -0.09041   -0.01014    0.12309
  4 Au    0.02705   -0.02141   -0.06805
  5 Pd   -0.01435   -0.03587   -0.00663
  6 Pd   -0.01309    0.00518    0.03827
  7 Pd    0.00192    0.00140   -0.00231
  8 Pd   -0.01520   -0.01302    0.03276
  9 Pd    0.01706   -0.14146   -0.06169
 10 Au   -0.00553    0.02602   -0.10560
 11 Pd   -0.00553   -0.01039   -0.03367
 12 Au   -0.07381    0.00402   -0.01517
 13 Pd   -0.02407   -0.01014    0.00376
 14 Pd   -0.05832    0.01209   -0.00824
 15 Pd   -0.06931    0.03811   -0.00152
 16 Pd   -0.00378    0.00267    0.03409
 17 Pd   -0.04144    0.00570    0.16834
 18 Pd   -0.14476    0.01594   -0.06962
 19 Pd   -0.01264    0.14047   -0.06193
 20 Pd    0.01501    0.00035   -0.08911
 21 Pd   -0.00165    0.01938   -0.05539
 22 Au   -0.02016   -0.00286   -0.07663
 23 Au    0.10093    0.05988    0.01219
 24 Pd    0.05763   -0.01088   -0.01773
 25 Pd   -0.01254    0.02370    0.05672
 26 Pd   -0.00097    0.04407   -0.01038
 27 Pd    0.01995   -0.04889    0.06981
 28 Au   -0.02752    0.00377    0.08487
 29 Pd    0.02497    0.01200    0.05627
 30 Pd   -0.02030   -0.01803    0.03572
 31 Pd    0.00525   -0.01973    0.00811
 32 Au    0.02060   -0.00027   -0.07682
 33 Pd    0.09201   -0.04706    0.03978
 34 Au    0.01173   -0.00166   -0.07638
 35 Pd    0.09691   -0.01077   -0.05567
 36 Pd    0.02013   -0.04539   -0.01057
 37 Pd    0.02938    0.03468    0.07010
 38 Pd    0.01928    0.00359   -0.03353
 39 Pd    0.13361   -0.01391   -0.06447
 40 Pd    0.00466    0.01569    0.03656

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       PdPd     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     3.019170    0.016155    9.996630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.990306    1.990228    9.996469    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.005721    2.001515   12.001084    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002081   -0.001466   12.003237    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.013203    0.017041   14.039818    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996634    2.029280   14.050322    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.001662    2.027278   16.065868    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.009345   -0.000099   16.069771    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.015974   -0.000715   18.012373    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.996787    1.978819   18.027439    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.039389    3.994540    9.869552    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.032432    6.022590    9.997373    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.010437    6.022502   11.996242    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004249    4.012504   12.010743    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.003980    4.001283   14.059155    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.023386    5.997454   14.049969    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.002895    5.994997   16.050440    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990819    4.012055   16.059305    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.958572    4.011649   18.030509    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994130    6.043097   18.028120    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.996075    4.011234   19.772018    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.969025   -0.015201    9.982863    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.988087    1.968193    9.873688    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.978734    1.992145   12.007610    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.968315   -0.002437   12.005239    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.975429   -0.015384   14.036357    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.974708    2.026913   14.054611    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.982228    2.012570   16.042590    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.965147   -0.000107   16.065419    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.971299   -0.000204   18.021027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.981370    2.037749   18.012372    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.960785    4.027002    9.990132    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.946692    6.049655    9.873200    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.979544    6.031253   12.018701    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.969783    4.013052   12.013109    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.981521    4.018666   14.069801    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.959170    5.998386   14.052481    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.984188    6.007832   16.056836    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.981884    4.011640   16.060138    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.028629    4.009913   18.019214    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.980751    5.983731   18.012708    ( 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 12:36:33  -123.679771  -2.14
iter:   2 12:37:18  -166.918681  -1.20  -1.85
iter:   3 12:38:03  -122.588321  -1.83  -1.40
iter:   4 12:38:49  -118.003565  -2.33  -1.98
iter:   5 12:39:35  -117.747158  -3.03  -2.55
iter:   6 12:40:19  -117.731785c -3.88  -2.84
iter:   7 12:41:05  -117.725231c -4.17  -2.95
iter:   8 12:41:50  -117.712679c -4.35  -2.97
iter:   9 12:42:36  -117.709464c -4.40  -3.07
iter:  10 12:43:23  -117.704604c -4.87  -3.22
iter:  11 12:44:08  -117.704534c -5.28  -3.41
iter:  12 12:44:54  -117.703169c -5.30  -3.48
iter:  13 12:45:38  -117.702855c -5.48  -3.44
iter:  14 12:46:23  -117.702338c -5.75  -3.72
iter:  15 12:47:10  -117.702517c -5.93  -3.57
iter:  16 12:47:57  -117.702275c -5.93  -3.86
iter:  17 12:48:44  -117.702237c -6.32  -4.01c
iter:  18 12:49:30  -117.702657c -6.27  -4.11c
iter:  19 12:50:17  -117.702053c -6.77  -4.06c
iter:  20 12:51:00  -117.702258c -6.95  -4.25c
iter:  21 12:51:43  -117.701985c -7.15  -4.36c
iter:  22 12:52:27  -117.702100c -7.15  -4.34c
iter:  23 12:53:12  -117.702122c -7.45c -4.53c

Converged after 23 iterations.

Dipole moment: (-8.634239, 0.131661, 0.252976) |e|*Ang

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

Kinetic:       -198.595675
Potential:      +23.395322
External:        +0.000000
XC:             +61.720538
Entropy (-ST):   -2.271481
Local:           -3.086565
--------------------------
Free energy:   -118.837862
Extrapolated:  -117.702122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32077    1.46140
  0   307     -0.28741    1.32059
  0   308     -0.24450    1.11721
  0   309     -0.22295    1.00998

  1   306     -0.25368    1.16221
  1   307     -0.24290    1.10928
  1   308     -0.21979    0.99421
  1   309     -0.16972    0.74929


Fermi level: -0.22095

No gap

Forces in eV/Ang:
  0 Pd    0.00558   -0.01385    0.01135
  1 Pd    0.01353   -0.00259    0.02948
  2 Pd   -0.03867    0.03305   -0.02384
  3 Pd    0.03766    0.01176    0.02385
  4 Au   -0.07469    0.00395    0.01043
  5 Pd    0.00643    0.03182   -0.00060
  6 Pd   -0.02753   -0.03857   -0.03069
  7 Pd   -0.02223    0.00098   -0.05995
  8 Pd   -0.04678   -0.00576    0.05290
  9 Pd    0.00336   -0.06302   -0.01123
 10 Au   -0.00562    0.00952   -0.03349
 11 Pd   -0.01533    0.00124    0.02597
 12 Au   -0.02668   -0.03522   -0.03153
 13 Pd   -0.03373   -0.00285    0.00478
 14 Pd   -0.00583    0.00308   -0.00921
 15 Pd   -0.01231   -0.04021    0.00477
 16 Pd   -0.03011    0.03976   -0.01199
 17 Pd    0.01433    0.00008    0.03435
 18 Pd   -0.06955    0.00917   -0.01103
 19 Pd   -0.00848    0.06426   -0.01173
 20 Pd    0.00842   -0.00027   -0.01475
 21 Pd   -0.00564    0.01455    0.03156
 22 Au   -0.00024   -0.00188   -0.02405
 23 Au    0.00430   -0.03942   -0.00094
 24 Pd   -0.00107    0.00228   -0.01974
 25 Pd    0.03347    0.01340   -0.00164
 26 Pd    0.02503   -0.02138   -0.00043
 27 Pd    0.01413   -0.00306   -0.00171
 28 Au    0.03782    0.00055   -0.02226
 29 Pd    0.04373    0.00446    0.09336
 30 Pd   -0.00625   -0.04089    0.06413
 31 Pd    0.01292   -0.00945   -0.00433
 32 Au    0.00998    0.00090   -0.02637
 33 Pd    0.02885    0.01250    0.00727
 34 Au    0.04670    0.00360   -0.07353
 35 Pd   -0.00830    0.00807    0.00712
 36 Pd    0.01678    0.01470    0.00041
 37 Pd    0.01426    0.00278   -0.02075
 38 Pd   -0.00141    0.00079   -0.06588
 39 Pd    0.06055   -0.00802   -0.02568
 40 Pd    0.00925    0.04148    0.06423

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |       PdPd        |  
 |    |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     3.022091    0.014314    9.998418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.992603    1.988913    9.998548    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.999124    2.006518   11.997967    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.004099   -0.000460   12.010565    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006079    0.017494   14.041262    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.997192    2.033290   14.052707    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.998525    2.023584   16.066424    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007370    0.000055   16.065304    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.011308   -0.001915   18.019501    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.998009    1.964216   18.024205    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.040918    3.995974    9.854396    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.032615    6.022713    9.999062    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004936    6.017768   11.990778    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999473    4.011955   12.011724    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002104    4.001805   14.060289    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.020875    5.992857   14.053155    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.999831    5.999200   16.051880    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.991087    4.012328   16.072343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.942850    4.013372   18.027304    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992709    6.057828   18.024860    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.997798    4.011234   19.751445    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.966394   -0.013476    9.983662    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.987548    1.966095    9.860879    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.982440    1.988827   12.007783    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969415   -0.002690   12.002128    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.977833   -0.013616   14.039992    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.977158    2.026711   14.056969    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.983664    2.010895   16.046323    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.968255    0.000067   16.068080    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.975858    0.000740   18.034800    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979800    2.034044   18.021148    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.960614    4.025940    9.989492    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.946952    6.051222    9.860084    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.985602    6.031920   12.021614    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.975867    4.013618   12.000297    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982763    4.019445   14.072406    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.961064    5.997995   14.054803    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.986090    6.008903   16.059401    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982232    4.011903   16.053519    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.042828    4.008383   18.013539    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981908    5.987413   18.021546    ( 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 12:54:17  -118.337541  -2.70
iter:   2 12:55:01  -127.794602  -2.11  -2.32
iter:   3 12:55:46  -118.126523  -2.60  -1.76
iter:   4 12:56:32  -117.725949  -3.24  -2.47
iter:   5 12:57:17  -117.722277  -4.19  -3.19
iter:   6 12:58:02  -117.720390c -4.67  -3.24
iter:   7 12:58:47  -117.716519c -4.99  -3.32
iter:   8 12:59:33  -117.716389c -5.24  -3.56
iter:   9 13:00:17  -117.715339c -5.49  -3.68
iter:  10 13:01:03  -117.716381c -5.84  -3.65
iter:  11 13:01:48  -117.715382c -5.92  -3.81
iter:  12 13:02:31  -117.715340c -6.29  -3.91
iter:  13 13:03:16  -117.715371c -6.24  -4.01c
iter:  14 13:04:03  -117.715284c -6.75  -4.27c
iter:  15 13:04:48  -117.715599c -6.68  -4.34c
iter:  16 13:05:34  -117.715118c -7.04  -4.23c
iter:  17 13:06:19  -117.715330c -7.21  -4.32c
iter:  18 13:07:05  -117.715313c -7.63c -4.53c

Converged after 18 iterations.

Dipole moment: (-8.173013, -0.005408, 0.248119) |e|*Ang

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

Kinetic:       -200.233385
Potential:      +24.749479
External:        +0.000000
XC:             +61.982943
Entropy (-ST):   -2.265489
Local:           -3.081606
--------------------------
Free energy:   -118.848058
Extrapolated:  -117.715313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32543    1.46005
  0   307     -0.29431    1.32905
  0   308     -0.25011    1.12019
  0   309     -0.22834    1.01190

  1   306     -0.25809    1.15930
  1   307     -0.24760    1.10782
  1   308     -0.22460    0.99324
  1   309     -0.17412    0.74648


Fermi level: -0.22595

No gap

Forces in eV/Ang:
  0 Pd    0.00846   -0.00119    0.01019
  1 Pd    0.00036    0.00308    0.03271
  2 Pd    0.00282   -0.00582   -0.01683
  3 Pd   -0.00339   -0.00790    0.01534
  4 Au   -0.01573   -0.00254   -0.04341
  5 Pd   -0.00906    0.01619   -0.00668
  6 Pd   -0.00606   -0.00693   -0.00347
  7 Pd   -0.00026   -0.00050   -0.03384
  8 Pd   -0.03602    0.00455    0.04697
  9 Pd   -0.01080   -0.00266    0.01259
 10 Au    0.00454   -0.00491   -0.01596
 11 Pd   -0.00342    0.00553    0.03461
 12 Au    0.01457    0.00953   -0.00050
 13 Pd    0.00853   -0.00551   -0.00653
 14 Pd    0.00569    0.00088    0.00164
 15 Pd   -0.00800   -0.01266   -0.01105
 16 Pd   -0.01307    0.00997   -0.00366
 17 Pd   -0.00352   -0.00322    0.00273
 18 Pd   -0.00225   -0.00322    0.00759
 19 Pd   -0.00157    0.00381    0.01209
 20 Pd    0.00285   -0.00012   -0.00272
 21 Pd   -0.00012   -0.00193    0.02535
 22 Au    0.00123   -0.00478   -0.00215
 23 Au    0.00408    0.01239    0.01119
 24 Pd   -0.00037    0.00112   -0.01940
 25 Pd    0.02586   -0.00163   -0.01009
 26 Pd   -0.00594    0.00219   -0.03647
 27 Pd    0.01704   -0.01229   -0.00955
 28 Au   -0.01253   -0.00193    0.00600
 29 Pd    0.03714   -0.00502    0.03707
 30 Pd    0.00452   -0.03342    0.03892
 31 Pd    0.00467   -0.00528    0.00524
 32 Au   -0.00541    0.00844   -0.00729
 33 Pd   -0.00208   -0.00403   -0.00620
 34 Au   -0.01169   -0.01234   -0.01708
 35 Pd   -0.00364   -0.00567   -0.02324
 36 Pd    0.00411    0.00556   -0.03090
 37 Pd    0.01110    0.02204   -0.01021
 38 Pd    0.00279   -0.00207   -0.01166
 39 Pd    0.00487    0.00301    0.01076
 40 Pd   -0.00190    0.03510    0.03882

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Pd        |  
 |    |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     3.023979    0.013628   10.000123    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993289    1.988903   10.002796    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.997479    2.007302   11.994990    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003727   -0.001298   12.014769    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.002621    0.017060   14.036445    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996174    2.036068   14.052753    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.997046    2.021793   16.066567    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006854    0.000025   16.060242    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.005840   -0.001659   18.027042    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997025    1.959776   18.024811    ( 0.0000,  0.0000,  0.0000)
  10 Au     3.041636    3.995914    9.848297    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.032360    6.023389   10.003481    ( 0.0000,  0.0000,  0.0000)
  12 Au     3.004743    6.017438   11.989119    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999208    4.011143   12.011121    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.002182    4.002223   14.060732    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.018931    5.990479   14.052833    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.997533    6.001557   16.051864    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.990563    4.012012   16.076707    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.938180    4.013408   18.027329    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992176    6.062437   18.025402    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.998618    4.011222   19.744771    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.965609   -0.013233    9.986581    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.987439    1.965140    9.857126    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.984674    1.990058   12.009127    ( 0.0000,  0.0000,  0.0000)
  24 Pd     0.969858   -0.002674   11.998914    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.981496   -0.013276   14.040110    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.976809    2.027016   14.053160    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.986124    2.008785   16.046344    ( 0.0000,  0.0000,  0.0000)
  28 Au     0.967409   -0.000133   16.069742    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.981446    0.000357   18.042868    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.979924    2.029157   18.028144    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.961215    4.024928    9.990133    ( 0.0000,  0.0000,  0.0000)
  32 Au     0.946541    6.052447    9.855626    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987261    6.031326   12.021606    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.976121    4.012222   11.994125    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.982904    4.018692   14.070165    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.962299    5.998592   14.051671    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987962    6.012039   16.059367    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982683    4.011717   16.050744    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.047440    4.008366   18.013298    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981910    5.992496   18.028548    ( 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 13:08:14  -117.917699  -3.24
iter:   2 13:09:00  -122.092274  -2.50  -2.52
iter:   3 13:09:45  -117.876373  -2.97  -1.93
iter:   4 13:10:30  -117.727569  -3.70  -2.69
iter:   5 13:11:18  -117.720777c -4.42  -3.36
iter:   6 13:12:03  -117.720922c -5.27  -3.41
iter:   7 13:12:48  -117.719756c -5.51  -3.70
iter:   8 13:13:33  -117.719555c -5.72  -3.78
iter:   9 13:14:20  -117.720239c -5.97  -3.92
iter:  10 13:15:05  -117.719587c -6.48  -4.07c
iter:  11 13:15:50  -117.719926c -6.52  -4.09c
iter:  12 13:16:36  -117.719773c -6.83  -4.23c
iter:  13 13:17:21  -117.719686c -6.95  -4.42c
iter:  14 13:18:06  -117.719547c -7.12  -4.59c
iter:  15 13:18:53  -117.719637c -7.66c -4.82c

Converged after 15 iterations.

Dipole moment: (-7.973025, 0.073848, 0.245877) |e|*Ang

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

Kinetic:       -201.076540
Potential:      +25.462009
External:        +0.000000
XC:             +62.111181
Entropy (-ST):   -2.263376
Local:           -3.084598
--------------------------
Free energy:   -118.851325
Extrapolated:  -117.719637

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.32705    1.45990
  0   307     -0.29671    1.33240
  0   308     -0.25247    1.12367
  0   309     -0.23045    1.01418

  1   306     -0.26015    1.16127
  1   307     -0.24951    1.10906
  1   308     -0.22640    0.99394
  1   309     -0.17285    0.73282


Fermi level: -0.22761

No gap

Forces in eV/Ang:
  0 Pd    0.00649    0.00337    0.00011
  1 Pd    0.00037    0.00048    0.02269
  2 Pd    0.00713    0.00072   -0.01289
  3 Pd    0.01213    0.00458    0.01478
  4 Au   -0.00320    0.01071   -0.01091
  5 Pd   -0.00887    0.00104   -0.00027
  6 Pd   -0.00888   -0.01127   -0.00324
  7 Pd   -0.00095    0.00136    0.00113
  8 Pd   -0.01064    0.00335    0.02446
  9 Pd   -0.00327   -0.00627   -0.00206
 10 Au    0.00674   -0.00406   -0.00671
 11 Pd    0.00344    0.00060    0.02006
 12 Au    0.00601   -0.00986   -0.00245
 13 Pd    0.00016   -0.00076   -0.00252
 14 Pd   -0.00265   -0.00264   -0.00268
 15 Pd    0.00817   -0.00641    0.00039
 16 Pd   -0.00751    0.00847    0.00504
 17 Pd    0.00610    0.00198    0.00213
 18 Pd    0.00054   -0.00062    0.00064
 19 Pd   -0.00048    0.00533   -0.00306
 20 Pd    0.00050    0.00033   -0.00261
 21 Pd   -0.00254   -0.00096    0.01829
 22 Au    0.00414   -0.00884   -0.00413
 23 Au   -0.01511   -0.00486    0.00564
 24 Pd   -0.00368   -0.00084   -0.02377
 25 Pd    0.00719   -0.00607   -0.01358
 26 Pd    0.00744    0.00129   -0.01262
 27 Pd    0.00377   -0.00200    0.00128
 28 Au    0.00324    0.00403   -0.01183
 29 Pd    0.00472   -0.00159    0.01527
 30 Pd    0.00347   -0.01055    0.02128
 31 Pd   -0.00312    0.00121   -0.00770
 32 Au   -0.00509    0.00660   -0.00224
 33 Pd   -0.00394   -0.00397   -0.00009
 34 Au    0.00412    0.00720   -0.00116
 35 Pd   -0.00298    0.01053    0.00272
 36 Pd   -0.00452   -0.00655   -0.02018
 37 Pd    0.00056    0.00029   -0.00672
 38 Pd   -0.00389    0.00124    0.01117
 39 Pd    0.00270    0.00288   -0.00314
 40 Pd   -0.00148    0.00993    0.02180

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    22.425    22.425   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     89.866    89.866   1.4% ||
Hamiltonian:                                13.164     0.062   0.0% |
 Atomic:                                     3.534     2.840   0.0% |
  XC Correction:                             0.694     0.694   0.0% |
 Calculate atomic Hamiltonians:              6.132     6.132   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 3.350     3.350   0.1% |
LCAO initialization:                        56.548     0.306   0.0% |
 LCAO eigensolver:                           5.425     0.001   0.0% |
  Calculate projections:                     0.034     0.034   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.333     0.333   0.0% |
  Potential matrix:                          4.982     4.982   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              49.703    49.703   0.8% |
 Set positions (LCAO WFS):                   1.114     0.264   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.597     0.597   0.0% |
  ST tci:                                    0.194     0.194   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.572     0.572   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                6138.272   282.131   4.4% |-|
 Davidson:                                5084.805   944.613  14.9% |-----|
  Apply H:                                 479.678   468.151   7.4% |--|
   HMM T:                                   11.527    11.527   0.2% |
  Subspace diag:                           862.512     0.035   0.0% |
   calc_h_matrix:                          629.129   148.629   2.3% ||
    Apply H:                               480.500   468.687   7.4% |--|
     HMM T:                                 11.813    11.813   0.2% |
   diagonalize:                             17.650    17.650   0.3% |
   rotate_psi:                             215.698   215.698   3.4% ||
  calc. matrices:                         1846.590   895.701  14.1% |-----|
   Apply H:                                950.889   928.190  14.6% |-----|
    HMM T:                                  22.699    22.699   0.4% |
  diagonalize:                             506.760   506.760   8.0% |--|
  rotate_psi:                              444.651   444.651   7.0% |--|
 Density:                                  488.254     0.007   0.0% |
  Atomic density matrices:                   1.396     1.396   0.0% |
  Mix:                                     195.833   195.833   3.1% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          290.916   290.910   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              264.523     1.440   0.0% |
  Atomic:                                   36.009    18.847   0.3% |
   XC Correction:                           17.161    17.161   0.3% |
  Calculate atomic Hamiltonians:           147.108   147.108   2.3% ||
  Communicate:                               0.046     0.046   0.0% |
  Poisson:                                   1.052     1.052   0.0% |
  XC 3D grid:                               78.868    78.868   1.2% |
 Orthonormalize:                            18.560     0.002   0.0% |
  calc_s_matrix:                             3.073     3.073   0.0% |
  inverse-cholesky:                          0.809     0.809   0.0% |
  projections:                              10.365    10.365   0.2% |
  rotate_psi_s:                              4.311     4.311   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      36.136    36.136   0.6% |
-------------------------------------------------------------------
Total:                                              6357.013 100.0%

Memory usage: 1015.67 MiB
Date: Mon Mar 27 13:19:08 2023
