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

User:   lacmarco@node045.cluster
Date:   Mon Mar 27 11:15:22 2023
Arch:   x86_64
Pid:    86559
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: 182.03 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 Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Pd     Pd Pd     Pd  |  
 |    |                   |  
 |    PdAu      PdAu      |  
 |    |Pd Au     Pd Au    |  
 | Au |    PdPd      Pd   |  
 |   Au        Au         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     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 Au     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 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 Au     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  25 Au     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 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 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:17:29  -151.420586
iter:   2 11:18:13  -145.867255  -1.28  -1.21
iter:   3 11:18:58  -157.373631  -1.46  -1.25
iter:   4 11:19:43  -136.725253  -1.58  -1.20
iter:   5 11:20:28  -126.795043  -0.67  -1.31
iter:   6 11:21:11  -122.305718  -1.50  -1.64
iter:   7 11:21:55  -120.187298  -2.22  -1.80
iter:   8 11:22:39  -121.507517  -1.81  -1.83
iter:   9 11:23:25  -118.182656  -2.46  -1.85
iter:  10 11:24:14  -117.483581  -2.56  -1.97
iter:  11 11:25:02  -117.631713  -2.54  -2.06
iter:  12 11:25:50  -117.418354c -3.02  -2.16
iter:  13 11:26:38  -117.323846c -3.32  -2.23
iter:  14 11:27:25  -117.210195c -3.22  -2.29
iter:  15 11:28:13  -117.176599c -3.20  -2.41
iter:  16 11:29:00  -116.983367c -3.24  -2.42
iter:  17 11:29:48  -116.960429c -3.83  -2.74
iter:  18 11:30:36  -116.946687c -3.94  -2.81
iter:  19 11:31:24  -116.942754c -4.18  -2.97
iter:  20 11:32:11  -116.940742c -4.64  -3.05
iter:  21 11:32:58  -116.942119c -4.49  -3.15
iter:  22 11:33:46  -116.942569c -5.01  -3.19
iter:  23 11:34:34  -116.938637c -5.61  -3.33
iter:  24 11:35:22  -116.938698c -5.90  -3.60
iter:  25 11:36:06  -116.938296c -5.89  -3.69
iter:  26 11:36:48  -116.938332c -5.95  -3.77
iter:  27 11:37:35  -116.938647c -6.21  -3.84
iter:  28 11:38:23  -116.938252c -6.25  -3.91
iter:  29 11:39:12  -116.939060c -6.24  -3.70
iter:  30 11:40:01  -116.938894c -6.88  -3.91
iter:  31 11:40:50  -116.938910c -6.92  -4.01c
iter:  32 11:41:39  -116.938772c -6.59  -4.05c
iter:  33 11:42:27  -116.938677c -6.95  -4.19c
iter:  34 11:43:14  -116.938595c -7.29  -4.34c
iter:  35 11:44:03  -116.938622c -7.25  -4.52c
iter:  36 11:44:46  -116.938474c -7.45c -4.75c

Converged after 36 iterations.

Dipole moment: (-3.858589, -0.270559, 0.240247) |e|*Ang

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

Kinetic:       -180.819027
Potential:       +8.987531
External:        +0.000000
XC:             +59.112235
Entropy (-ST):   -2.255311
Local:           -3.091557
--------------------------
Free energy:   -118.066129
Extrapolated:  -116.938474

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29811    1.45484
  0   307     -0.25851    1.28468
  0   308     -0.23577    1.17718
  0   309     -0.19675    0.98402

  1   306     -0.24530    1.22293
  1   307     -0.22682    1.13354
  1   308     -0.20250    1.01276
  1   309     -0.16835    0.84330


Fermi level: -0.19995

No gap

Forces in eV/Ang:
  0 Pd    0.11326   -0.25297   -0.16392
  1 Au    0.00156   -0.01493   -0.65513
  2 Au    0.17488    0.34006    0.03957
  3 Pd    0.00005   -0.42963   -0.19031
  4 Au    0.17392   -0.33892    0.19769
  5 Pd    0.13044    0.29440    0.15157
  6 Au   -0.03564    0.12587    0.29638
  7 Pd    0.13370   -0.13510    0.44602
  8 Pd    0.02452   -0.12178   -0.06653
  9 Pd    0.12627    0.03340    0.20499
 10 Pd   -0.00086    0.26306    0.00954
 11 Pd   -0.00166   -0.00093    0.25450
 12 Pd    0.11406   -0.21898   -0.17715
 13 Pd    0.00054    0.42403    0.02865
 14 Pd    0.02908    0.25795    0.01922
 15 Pd    0.00098   -0.31906   -0.01741
 16 Pd   -0.04282   -0.06305    0.17188
 17 Pd    0.12169    0.13728    0.01087
 18 Pd    0.03737    0.11624    0.19474
 19 Pd   -0.00786   -0.02972    0.09018
 20 Pd    0.00319    0.00766   -1.14182
 21 Pd   -0.11218   -0.24695   -0.16750
 22 Au   -0.00271    0.17155   -0.83710
 23 Au   -0.17766    0.33704    0.07099
 24 Au    0.00035   -0.59685   -0.31419
 25 Au   -0.17239   -0.16123    0.37428
 26 Pd   -0.13308    0.39363    0.31636
 27 Pd    0.04503    0.07207    0.23242
 28 Pd   -0.12678   -0.13053    0.36363
 29 Pd   -0.02717    0.01469   -0.19534
 30 Pd   -0.12802    0.02972   -0.11157
 31 Pd    0.00169    0.25769    0.00549
 32 Pd    0.00264   -0.13895    0.10880
 33 Pd   -0.11476   -0.22330   -0.16140
 34 Pd    0.00067    0.42605    0.06832
 35 Pd   -0.03266    0.12064    0.15439
 36 Pd    0.00009   -0.42683    0.12663
 37 Pd    0.03987   -0.06952    0.15928
 38 Pd   -0.12263    0.13036    0.19306
 39 Pd   -0.03370   -0.00938    0.07360
 40 Pd    0.00811   -0.02467   -0.23169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.999535   -0.025297    9.983608    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993812    2.003955    9.934487    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.005697    2.039454   12.009405    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993661   -0.042963   11.986416    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005602   -0.033892   14.030664    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006701    2.034888   14.026052    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.984645    2.018035   16.045980    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007026   -0.013510   16.060944    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.990661   -0.012178   18.015136    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.006283    2.008788   18.042288    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988123    4.037200   10.000954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993491    6.016249   10.025450    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999615    5.994444   11.987733    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993711    4.053298   12.008312    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991117    4.036690   14.012817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993754    5.984436   14.009154    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983927    6.010037   16.033530    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005826    4.024623   16.017429    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991947    4.022519   18.041263    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992870    6.013370   18.030808    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.993975    4.011661   19.913055    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.987886   -0.024695    9.983250    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982490    2.022602    9.916290    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.981338    2.039152   12.012546    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982797   -0.059685   11.974028    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981865   -0.016123   14.048322    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969454    2.044811   14.042531    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.003606    2.012654   16.039585    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970083   -0.013053   16.052705    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.996387    0.001469   18.002255    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969960    2.008420   18.010633    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999273    4.036664   10.000549    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.983026    6.002447   10.010880    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.987628    5.994012   11.989308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.982828    4.053500   12.012279    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995837    4.022959   14.026334    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982771    5.973659   14.023557    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.003091    6.009391   16.032270    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.970499    4.023931   16.035648    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.995734    4.009957   18.029150    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983573    6.013875   17.998620    ( 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 11:45:50  -148.703103  -1.07
iter:   2 11:46:38  -308.404503  -0.15  -1.46
iter:   3 11:47:28  -134.180607  -1.04  -1.03
iter:   4 11:48:15  -120.328751  -1.64  -1.72
iter:   5 11:49:05  -118.306553  -2.28  -2.07
iter:   6 11:49:55  -118.388430  -2.65  -2.23
iter:   7 11:50:41  -117.871351  -2.62  -2.15
iter:   8 11:51:32  -117.479873  -3.45  -2.29
iter:   9 11:52:26  -117.371047  -3.44  -2.49
iter:  10 11:53:17  -117.335662c -3.47  -2.64
iter:  11 11:54:06  -117.328904c -4.08  -2.84
iter:  12 11:54:55  -117.326868c -4.55  -2.92
iter:  13 11:55:50  -117.329786c -4.75  -2.91
iter:  14 11:56:43  -117.322687c -4.33  -2.97
iter:  15 11:57:30  -117.321119c -4.40  -3.04
iter:  16 11:58:19  -117.320259c -5.09  -3.27
iter:  17 11:59:09  -117.318807c -4.83  -3.39
iter:  18 11:59:56  -117.319531c -5.15  -3.62
iter:  19 12:00:41  -117.318758c -5.36  -3.67
iter:  20 12:01:31  -117.319004c -5.61  -3.42
iter:  21 12:02:22  -117.318370c -6.02  -3.86
iter:  22 12:03:09  -117.318333c -6.32  -4.08c
iter:  23 12:03:55  -117.318213c -6.63  -4.14c
iter:  24 12:04:44  -117.318198c -6.83  -4.23c
iter:  25 12:05:41  -117.318671c -6.79  -4.33c
iter:  26 12:06:41  -117.318072c -6.99  -4.21c
iter:  27 12:07:31  -117.318329c -7.09  -4.28c
iter:  28 12:08:21  -117.318312c -7.40  -4.54c
iter:  29 12:09:17  -117.318331c -7.51c -4.59c

Converged after 29 iterations.

Dipole moment: (-4.911034, 10.615882, 0.241983) |e|*Ang

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

Kinetic:       -189.040400
Potential:      +15.930317
External:        +0.000000
XC:             +60.050995
Entropy (-ST):   -2.271693
Local:           -3.123396
--------------------------
Free energy:   -118.454177
Extrapolated:  -117.318331

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29650    1.41841
  0   307     -0.26639    1.28690
  0   308     -0.23961    1.15993
  0   309     -0.20433    0.98491

  1   306     -0.25059    1.21290
  1   307     -0.21824    1.05439
  1   308     -0.21232    1.02484
  1   309     -0.17789    0.85378


Fermi level: -0.20735

No gap

Forces in eV/Ang:
  0 Pd    0.03740   -0.03581   -0.05295
  1 Au    0.00547    0.00798   -0.27128
  2 Au   -0.08548   -0.09191   -0.03890
  3 Pd    0.02186    0.04940   -0.01206
  4 Au   -0.02809    0.06399    0.03388
  5 Pd   -0.03611    0.01903    0.11883
  6 Au    0.05232    0.02153    0.04502
  7 Pd   -0.03282   -0.02473    0.19659
  8 Pd    0.01813   -0.06744    0.02544
  9 Pd    0.04968   -0.09080    0.04403
 10 Pd    0.00924    0.08677   -0.05770
 11 Pd    0.00253   -0.02987   -0.04108
 12 Pd    0.02009   -0.01471    0.00256
 13 Pd    0.01070    0.00023   -0.08956
 14 Pd    0.01386    0.02578    0.13779
 15 Pd    0.03350   -0.06632    0.11393
 16 Pd    0.02332   -0.05385    0.11264
 17 Pd    0.00740    0.04300    0.11103
 18 Pd   -0.10916    0.06520    0.05027
 19 Pd    0.00623    0.08315    0.03528
 20 Pd    0.01494    0.01987   -0.57925
 21 Pd   -0.03652   -0.03172   -0.04933
 22 Au   -0.00549    0.03297   -0.21037
 23 Au    0.08901   -0.09020   -0.11196
 24 Au   -0.02312    0.19107    0.04143
 25 Au    0.04067    0.00229   -0.03968
 26 Pd    0.01732   -0.05080   -0.00260
 27 Pd   -0.02841    0.04671    0.09835
 28 Pd    0.02930   -0.01825    0.01476
 29 Pd   -0.01633   -0.00793    0.01822
 30 Pd   -0.07289    0.04586    0.02562
 31 Pd   -0.00897    0.08297   -0.05468
 32 Pd   -0.00144   -0.14506   -0.13598
 33 Pd   -0.01973   -0.00229    0.06491
 34 Pd   -0.01235   -0.04959   -0.04781
 35 Pd   -0.01089    0.05973    0.12302
 36 Pd   -0.03146   -0.02159    0.10445
 37 Pd   -0.02420   -0.06038    0.11179
 38 Pd   -0.01526    0.03495    0.19219
 39 Pd    0.10734    0.01815    0.02681
 40 Pd   -0.00355   -0.04805   -0.00479

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.005911   -0.033795    9.974522    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.994497    2.004668    9.890994    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.998307    2.034026   12.005379    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996292   -0.044134   11.981813    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.005102   -0.031806   14.038015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.004516    2.042053   14.042860    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.990350    2.022710   16.056306    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.005291   -0.018724   16.091987    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.993249   -0.022310   18.017096    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.014352    1.998415   18.050981    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.989221    4.051998    9.994168    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993767    6.012639   10.024723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.003921    5.989047   11.985107    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995008    4.060349   11.998009    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993266    4.044065   14.029716    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997802    5.971171   14.022576    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986024    6.002514   16.049930    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.008731    4.032071   16.030970    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.979430    4.032290   18.050537    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993490    6.022884   18.036547    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.995826    4.014179   19.824442    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.981634   -0.032602    9.974540    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.981785    2.029411    9.877111    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.989106    2.033880   12.000249    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980020   -0.046578   11.973809    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.983903   -0.018518   14.049747    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969334    2.045217   14.047458    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000934    2.019468   16.055268    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.971510   -0.017411   16.060503    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.993971    0.000757   18.001213    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959069    2.014430   18.011868    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.998221    4.050916    9.994060    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982896    5.982690    9.996319    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.983353    5.990038   11.994445    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981353    4.054589   12.007657    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.993986    4.032144   14.043695    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978987    5.963993   14.038223    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000839    6.000974   16.048361    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966632    4.030296   16.061971    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.008092    4.011986   18.033595    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.983280    6.007685   17.994207    ( 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 12:10:39  -130.884627  -1.70
iter:   2 12:11:27  -213.006815  -0.78  -1.66
iter:   3 12:12:15  -126.713395  -1.47  -1.23
iter:   4 12:13:04  -118.511295  -1.99  -1.88
iter:   5 12:13:57  -117.674791  -2.69  -2.32
iter:   6 12:14:45  -117.619559  -3.24  -2.52
iter:   7 12:15:31  -117.524882c -3.26  -2.54
iter:   8 12:16:17  -117.438303c -4.32  -2.60
iter:   9 12:17:07  -117.416020c -4.09  -2.81
iter:  10 12:17:56  -117.406378c -4.07  -3.00
iter:  11 12:18:45  -117.404973c -4.66  -3.19
iter:  12 12:19:35  -117.406004c -4.81  -3.26
iter:  13 12:20:25  -117.403351c -5.17  -3.13
iter:  14 12:21:13  -117.400261c -4.86  -3.36
iter:  15 12:22:02  -117.400185c -5.46  -3.50
iter:  16 12:22:55  -117.399614c -5.58  -3.54
iter:  17 12:23:42  -117.399608c -5.66  -3.78
iter:  18 12:24:36  -117.399756c -6.18  -4.01c
iter:  19 12:25:23  -117.399590c -6.33  -4.11c
iter:  20 12:26:10  -117.399422c -6.51  -4.28c
iter:  21 12:26:59  -117.399988c -6.81  -4.38c
iter:  22 12:27:45  -117.399465c -7.00  -4.21c
iter:  23 12:28:41  -117.399531c -7.43c -4.50c

Converged after 23 iterations.

Dipole moment: (-5.108324, 11.764026, 0.239080) |e|*Ang

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

Kinetic:       -192.535371
Potential:      +18.814409
External:        +0.000000
XC:             +60.564392
Entropy (-ST):   -2.271129
Local:           -3.107397
--------------------------
Free energy:   -118.535095
Extrapolated:  -117.399531

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.29970    1.40369
  0   307     -0.27074    1.27592
  0   308     -0.23894    1.12364
  0   309     -0.21281    0.99361

  1   306     -0.25348    1.19445
  1   307     -0.22634    1.06117
  1   308     -0.20822    0.97066
  1   309     -0.18684    0.86459


Fermi level: -0.21409

No gap

Forces in eV/Ang:
  0 Pd   -0.00678   -0.01408   -0.01544
  1 Au   -0.00991    0.02579   -0.09593
  2 Au    0.02480    0.00203   -0.08882
  3 Pd   -0.00593    0.08999    0.02600
  4 Au    0.02026   -0.01352    0.02765
  5 Pd    0.02155   -0.00903    0.00155
  6 Au   -0.00581    0.00460    0.06373
  7 Pd   -0.00623   -0.00628   -0.01783
  8 Pd   -0.04473   -0.01376    0.06153
  9 Pd    0.00093   -0.13185   -0.04525
 10 Pd    0.01983   -0.01410   -0.04468
 11 Pd    0.01119   -0.00058   -0.07828
 12 Pd   -0.05719    0.06243    0.06646
 13 Pd    0.00139   -0.15877   -0.03329
 14 Pd   -0.02320   -0.04491    0.03673
 15 Pd   -0.01206    0.06936    0.07345
 16 Pd    0.01934    0.01802    0.01464
 17 Pd   -0.01990   -0.01607    0.15587
 18 Pd   -0.15633   -0.00147   -0.03532
 19 Pd    0.01597    0.13159   -0.01021
 20 Pd    0.02243    0.02064   -0.12130
 21 Pd    0.00533   -0.02989   -0.03071
 22 Au    0.00969    0.01758   -0.10841
 23 Au   -0.03390    0.01136   -0.07644
 24 Au    0.01563    0.00866   -0.05914
 25 Au   -0.03159    0.02170    0.04067
 26 Pd   -0.00314    0.01811    0.04674
 27 Pd   -0.01240   -0.02093   -0.01525
 28 Pd    0.01719    0.02087   -0.00638
 29 Pd    0.04840   -0.01781    0.06960
 30 Pd   -0.00865   -0.01605    0.04730
 31 Pd   -0.01993    0.00936   -0.04858
 32 Pd   -0.00884   -0.00306   -0.03791
 33 Pd    0.05626    0.04419    0.04618
 34 Pd   -0.00086   -0.07085   -0.00395
 35 Pd    0.02063   -0.07745    0.01055
 36 Pd    0.01409    0.04070    0.02656
 37 Pd   -0.02044    0.05363    0.04627
 38 Pd    0.02481   -0.05690    0.03823
 39 Pd    0.14172    0.01735   -0.00626
 40 Pd   -0.01494    0.02900    0.09239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007648   -0.039563    9.968859    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993467    2.008077    9.861769    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.000021    2.034332   11.993081    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996372   -0.035343   11.982668    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.008408   -0.034613   14.044852    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.007228    2.044692   14.049135    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991229    2.025415   16.069154    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004648   -0.021859   16.101818    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988533   -0.027872   18.025152    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.017666    1.978641   18.049056    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.992071    4.056236    9.986428    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995262    6.011424   10.015908    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998634    5.994112   11.991770    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.995595    4.044680   11.990701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.991159    4.042041   14.039785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997556    5.974116   14.036005    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988909    6.002097   16.057838    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007759    4.033094   16.055008    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.955905    4.035783   18.049999    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995665    6.042374   18.037530    ( 0.0000,  0.0000,  0.0000)
  20 Pd     4.999262    4.017623   19.775277    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979758   -0.040151    9.967045    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.982775    2.034667    9.846725    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.986346    2.035401   11.987073    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981125   -0.044442   11.964633    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.979658   -0.017362   14.057277    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.968210    2.049673   14.056559    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998755    2.019341   16.059482    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.973477   -0.016819   16.064034    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999192   -0.001644   18.008679    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953881    2.014447   18.017663    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995378    4.057923    9.985899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981750    5.975361    9.987500    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988529    5.993222   12.001071    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.980783    4.048175   12.006056    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.995843    4.025864   14.051297    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979578    5.963887   14.046857    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997750    6.004748   16.060106    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.967917    4.025778   16.076098    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.029739    4.014771   18.034585    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.981340    6.009275   18.003305    ( 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 12:29:53  -124.011827  -2.04
iter:   2 12:30:41  -174.395757  -1.14  -1.83
iter:   3 12:31:26  -122.980032  -1.79  -1.37
iter:   4 12:32:14  -117.794469  -2.25  -1.98
iter:   5 12:33:04  -117.506085  -3.04  -2.50
iter:   6 12:33:53  -117.470061  -3.63  -2.74
iter:   7 12:34:40  -117.456235c -4.07  -2.88
iter:   8 12:35:27  -117.448920c -4.37  -2.94
iter:   9 12:36:16  -117.441155c -4.40  -3.00
iter:  10 12:37:02  -117.434829c -4.72  -3.16
iter:  11 12:37:49  -117.433906c -5.24  -3.36
iter:  12 12:38:39  -117.434310c -4.96  -3.44
iter:  13 12:39:35  -117.432517c -5.36  -3.20
iter:  14 12:40:43  -117.430671c -5.65  -3.65
iter:  15 12:41:41  -117.430611c -5.78  -3.59
iter:  16 12:42:27  -117.430575c -6.02  -3.68
iter:  17 12:43:16  -117.430895c -6.03  -3.81
iter:  18 12:44:01  -117.431023c -6.40  -4.11c
iter:  19 12:44:45  -117.430688c -6.57  -4.23c
iter:  20 12:45:34  -117.431075c -6.75  -4.39c
iter:  21 12:46:23  -117.430764c -7.13  -4.33c
iter:  22 12:47:10  -117.430796c -7.57c -4.62c

Converged after 22 iterations.

Dipole moment: (-4.997571, 12.424276, 0.232682) |e|*Ang

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

Kinetic:       -195.391811
Potential:      +21.137928
External:        +0.000000
XC:             +61.064049
Entropy (-ST):   -2.266081
Local:           -3.107921
--------------------------
Free energy:   -118.563837
Extrapolated:  -117.430796

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.30662    1.39991
  0   307     -0.27872    1.27664
  0   308     -0.24415    1.11076
  0   309     -0.22205    1.00069

  1   306     -0.25881    1.18246
  1   307     -0.23259    1.05337
  1   308     -0.21018    0.94140
  1   309     -0.19556    0.86901


Fermi level: -0.22191

No gap

Forces in eV/Ang:
  0 Pd   -0.00597   -0.00112   -0.00266
  1 Au   -0.00256   -0.00627   -0.03743
  2 Au   -0.00828   -0.01903   -0.03272
  3 Pd   -0.00289    0.03660   -0.00060
  4 Au   -0.01448    0.06109   -0.01143
  5 Pd   -0.01987   -0.00528   -0.01342
  6 Au   -0.00297   -0.05108    0.00631
  7 Pd   -0.01413    0.03648   -0.07374
  8 Pd   -0.05904    0.01249    0.06372
  9 Pd   -0.00271   -0.07433   -0.02609
 10 Pd    0.00800   -0.00543   -0.01284
 11 Pd   -0.00072    0.00614    0.01066
 12 Pd    0.01235   -0.00853    0.03238
 13 Pd   -0.01208   -0.00281    0.02249
 14 Pd    0.01395   -0.04327   -0.01955
 15 Pd    0.00316   -0.02017   -0.02119
 16 Pd   -0.02316    0.02319   -0.00128
 17 Pd   -0.00542   -0.02279    0.08821
 18 Pd   -0.07336   -0.00670   -0.00084
 19 Pd    0.00191    0.07493    0.00490
 20 Pd    0.00642    0.00472    0.05434
 21 Pd    0.00865   -0.00250   -0.00599
 22 Au    0.00067    0.00137   -0.02317
 23 Au    0.01454   -0.03032   -0.04664
 24 Au   -0.00302    0.04607   -0.01520
 25 Au    0.02096    0.03872   -0.02145
 26 Pd    0.01612   -0.03873   -0.02591
 27 Pd    0.00044   -0.03778   -0.00938
 28 Pd    0.01157    0.02033   -0.00780
 29 Pd    0.06389    0.00173    0.07458
 30 Pd    0.00514   -0.06082    0.06624
 31 Pd   -0.00716   -0.00454   -0.02435
 32 Pd    0.00034    0.01970    0.00322
 33 Pd   -0.00797    0.00227    0.03314
 34 Pd    0.00808   -0.04305   -0.00691
 35 Pd   -0.01163   -0.01883   -0.00951
 36 Pd   -0.00645    0.03068   -0.00043
 37 Pd    0.03026    0.02215   -0.01607
 38 Pd    0.00205    0.00089   -0.06098
 39 Pd    0.07108    0.00265   -0.00681
 40 Pd   -0.00871    0.06177    0.08559

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007777   -0.041799    9.966554    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992943    2.008137    9.847395    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999322    2.032299   11.986037    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996158   -0.029424   11.982333    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.007643   -0.028203   14.045687    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005531    2.045399   14.049960    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.991287    2.020219   16.073850    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.002876   -0.018581   16.097184    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.980368   -0.028297   18.034832    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.018661    1.964453   18.046089    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.993772    4.057610    9.982726    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995540    6.011717   10.015419    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.999229    5.993738   11.996943    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994323    4.041498   11.991272    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.992494    4.036971   14.040592    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.998067    5.971328   14.037206    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.986812    6.004397   16.060539    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007164    4.031084   16.072106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.940850    4.036398   18.050452    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996433    6.056534   18.038743    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.000951    4.019143   19.764633    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.979930   -0.042946    9.963910    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983057    2.036626    9.833762    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.987572    2.032285   11.977793    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.980895   -0.038534   11.960163    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.981060   -0.012695   14.057027    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.969721    2.046565   14.056219    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.998230    2.015113   16.060367    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975249   -0.014575   16.064769    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.008072   -0.002016   18.019232    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.952606    2.007354   18.027018    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.993784    4.060032    9.980704    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981517    5.974933    9.985280    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988442    5.993775   12.006701    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981566    4.042028   12.004716    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.994741    4.022655   14.052944    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.978762    5.966586   14.049696    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.000652    6.007870   16.061888    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968133    4.025276   16.073487    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.044066    4.015836   18.034292    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.979815    6.016866   18.015385    ( 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 12:48:23  -117.807577  -2.73
iter:   2 12:49:10  -122.471802  -2.43  -2.45
iter:   3 12:49:54  -117.634922  -2.78  -1.90
iter:   4 12:50:40  -117.455735  -3.55  -2.64
iter:   5 12:51:26  -117.450959c -4.57  -3.16
iter:   6 12:52:13  -117.450838c -4.84  -3.25
iter:   7 12:52:58  -117.445366c -4.97  -3.28
iter:   8 12:53:44  -117.445797c -5.28  -3.53
iter:   9 12:54:49  -117.444163c -5.60  -3.65
iter:  10 12:55:46  -117.445218c -5.97  -3.70
iter:  11 12:56:35  -117.444456c -5.94  -3.81
iter:  12 12:57:23  -117.444370c -6.16  -3.97
iter:  13 12:58:11  -117.444414c -6.27  -4.08c
iter:  14 12:58:59  -117.444143c -6.89  -4.28c
iter:  15 12:59:48  -117.444743c -6.65  -4.22c
iter:  16 13:00:34  -117.444243c -7.20  -4.26c
iter:  17 13:01:23  -117.444414c -7.21  -4.47c
iter:  18 13:02:14  -117.444369c -7.56c -4.57c

Converged after 18 iterations.

Dipole moment: (-4.749320, 11.399523, 0.228833) |e|*Ang

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

Kinetic:       -198.030703
Potential:      +23.357770
External:        +0.000000
XC:             +61.457978
Entropy (-ST):   -2.261742
Local:           -3.098543
--------------------------
Free energy:   -118.575240
Extrapolated:  -117.444369

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31103    1.39827
  0   307     -0.28471    1.28211
  0   308     -0.24832    1.10762
  0   309     -0.22791    1.00596

  1   306     -0.26383    1.18346
  1   307     -0.23612    1.04701
  1   308     -0.21354    0.93422
  1   309     -0.19993    0.86687


Fermi level: -0.22671

No gap

Forces in eV/Ang:
  0 Pd   -0.00260   -0.00435   -0.00642
  1 Au    0.00024   -0.00611   -0.01140
  2 Au    0.00497   -0.00115   -0.03011
  3 Pd   -0.00084    0.00360   -0.00636
  4 Au   -0.01060    0.00766   -0.03278
  5 Pd   -0.00072    0.01331   -0.01847
  6 Au   -0.02306   -0.00526    0.01281
  7 Pd    0.00983   -0.00489   -0.03313
  8 Pd   -0.02822    0.01140    0.04617
  9 Pd    0.00194   -0.00670    0.02534
 10 Pd    0.00583   -0.00016   -0.00507
 11 Pd   -0.00126    0.00646    0.02803
 12 Pd   -0.00227   -0.00123    0.01233
 13 Pd    0.00589   -0.00053    0.00400
 14 Pd    0.00738   -0.02054    0.00112
 15 Pd   -0.00436   -0.00606    0.00167
 16 Pd   -0.01307    0.01551   -0.00609
 17 Pd   -0.00287   -0.00325    0.03749
 18 Pd   -0.00902   -0.00777    0.01821
 19 Pd    0.00076    0.02216    0.00946
 20 Pd    0.00099   -0.00710    0.01614
 21 Pd    0.00259   -0.00436   -0.00994
 22 Au    0.00074    0.00177   -0.01310
 23 Au   -0.00673    0.00461   -0.02256
 24 Au    0.00323   -0.00398   -0.00686
 25 Au    0.00943    0.01172   -0.02964
 26 Pd    0.00286   -0.01276   -0.02632
 27 Pd    0.02004   -0.01390    0.00747
 28 Pd   -0.00503    0.00263   -0.00076
 29 Pd    0.02422   -0.00048    0.03801
 30 Pd    0.01064   -0.03380    0.03904
 31 Pd   -0.00710   -0.00285   -0.00450
 32 Pd    0.00196    0.01718    0.02860
 33 Pd   -0.00012   -0.00634    0.00346
 34 Pd   -0.00220   -0.00090   -0.00495
 35 Pd   -0.01085   -0.01990   -0.00693
 36 Pd    0.00755    0.01400   -0.03187
 37 Pd    0.01011    0.01714   -0.01205
 38 Pd    0.00495   -0.00323   -0.03469
 39 Pd    0.00706   -0.00353    0.00880
 40 Pd   -0.00474    0.03528    0.04370

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.007725   -0.043707    9.964281    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.992775    2.007561    9.838344    ( 0.0000,  0.0000,  0.0000)
   2 Au     2.999769    2.031365   11.978483    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.996062   -0.026488   11.981292    ( 0.0000,  0.0000,  0.0000)
   4 Au     3.006076   -0.025498   14.041724    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.005127    2.047935   14.048396    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988087    2.018446   16.078329    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.003755   -0.018874   16.092668    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.973691   -0.027445   18.045044    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019700    1.957759   18.049172    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.995369    4.058666    9.980128    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995563    6.012549   10.018627    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.998657    5.993821   12.000689    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994978    4.039283   11.991053    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.993810    4.032543   14.042360    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.997638    5.969680   14.039366    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.984644    6.007077   16.061443    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.006540    4.030352   16.084639    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.933187    4.035947   18.053473    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996957    6.065499   18.040705    ( 0.0000,  0.0000,  0.0000)
  20 Pd     5.001889    4.018839   19.757720    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.980048   -0.045140    9.960745    ( 0.0000,  0.0000,  0.0000)
  22 Au     0.983308    2.038006    9.824896    ( 0.0000,  0.0000,  0.0000)
  23 Au     6.986912    2.032057   11.970475    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.981339   -0.036857   11.957271    ( 0.0000,  0.0000,  0.0000)
  25 Au     6.982575   -0.009660   14.053089    ( 0.0000,  0.0000,  0.0000)
  26 Pd     0.970476    2.044134   14.053022    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.000826    2.012113   16.062482    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.975201   -0.013644   16.065268    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.014379   -0.002424   18.028336    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.953141    2.000632   18.035865    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.992024    4.061103    9.977783    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.981645    5.976217    9.987769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.988774    5.993199   12.009447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.981339    4.039652   12.003327    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.992948    4.018515   14.053461    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.979632    5.969223   14.046780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.002556    6.011355   16.061999    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.968974    4.024405   16.069576    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.051076    4.015886   18.035739    ( 0.0000,  0.0000,  0.0000)
  40 Pd     0.978529    6.024074   18.025792    ( 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 13:03:24  -117.626155  -2.99
iter:   2 13:04:11  -119.535485  -2.75  -2.55
iter:   3 13:05:01  -117.586850  -3.06  -2.11
iter:   4 13:05:47  -117.461505  -3.86  -2.69
iter:   5 13:06:34  -117.451931c -4.60  -3.22
iter:   6 13:07:23  -117.452176c -5.20  -3.34
iter:   7 13:08:10  -117.450003c -5.24  -3.57
iter:   8 13:08:59  -117.449919c -5.64  -3.68
iter:   9 13:09:46  -117.450363c -5.95  -3.83
iter:  10 13:10:33  -117.449568c -6.18  -3.96
iter:  11 13:11:22  -117.450402c -6.21  -3.89
iter:  12 13:12:08  -117.450108c -6.37  -4.12c
iter:  13 13:12:57  -117.450312c -7.00  -4.29c
iter:  14 13:13:46  -117.449951c -6.69  -4.29c
iter:  15 13:14:34  -117.449898c -7.01  -4.44c
iter:  16 13:15:23  -117.449961c -7.46c -4.62c

Converged after 16 iterations.

Dipole moment: (-4.575217, 11.067416, 0.225841) |e|*Ang

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

Kinetic:       -199.862266
Potential:      +24.892485
External:        +0.000000
XC:             +61.755793
Entropy (-ST):   -2.258636
Local:           -3.106654
--------------------------
Free energy:   -118.579279
Extrapolated:  -117.449961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   306     -0.31397    1.39669
  0   307     -0.28933    1.28810
  0   308     -0.25164    1.10759
  0   309     -0.23202    1.00992

  1   306     -0.26778    1.18652
  1   307     -0.23879    1.04377
  1   308     -0.21593    0.92959
  1   309     -0.20284    0.86486


Fermi level: -0.23003

No gap

Forces in eV/Ang:
  0 Pd    0.00048   -0.00609   -0.01189
  1 Au    0.00069   -0.00695   -0.00358
  2 Au    0.00553    0.01140   -0.01695
  3 Pd    0.00084   -0.00995   -0.00923
  4 Au    0.00695    0.00532   -0.00631
  5 Pd   -0.00670    0.00082    0.00575
  6 Au    0.00317   -0.00998    0.00516
  7 Pd   -0.00202    0.00915    0.00442
  8 Pd    0.00316    0.00944    0.01708
  9 Pd   -0.00051   -0.00658    0.01470
 10 Pd    0.00202    0.00829   -0.00242
 11 Pd   -0.00276    0.00319    0.02268
 12 Pd    0.00906   -0.01554   -0.00446
 13 Pd   -0.00362    0.01265   -0.00018
 14 Pd    0.00230   -0.00282   -0.00030
 15 Pd   -0.00240   -0.00486    0.00158
 16 Pd   -0.01136    0.00876    0.00552
 17 Pd    0.00022   -0.00143    0.00427
 18 Pd    0.00168    0.00370    0.01348
 19 Pd   -0.00320    0.00088    0.01001
 20 Pd   -0.00100   -0.00009    0.02101
 21 Pd    0.00078   -0.00389   -0.01055
 22 Au   -0.00065    0.00098   -0.00387
 23 Au   -0.00265    0.00628   -0.01277
 24 Au   -0.00408   -0.00174   -0.01501
 25 Au   -0.00365   -0.00024   -0.01614
 26 Pd    0.00235    0.00085   -0.02066
 27 Pd    0.00889   -0.00368    0.01197
 28 Pd   -0.00234   -0.00690   -0.00486
 29 Pd   -0.00654    0.00062    0.01504
 30 Pd    0.00684   -0.00436    0.02341
 31 Pd   -0.00114    0.00477   -0.00541
 32 Pd    0.00186    0.00282    0.01852
 33 Pd   -0.00651   -0.00906   -0.00559
 34 Pd    0.00177    0.00565   -0.00510
 35 Pd    0.00017    0.00200    0.00502
 36 Pd    0.00041   -0.01235   -0.01629
 37 Pd    0.01170   -0.00332   -0.00654
 38 Pd   -0.00501    0.01313    0.00589
 39 Pd    0.00144    0.00038    0.00187
 40 Pd   -0.00069   -0.00022    0.00834

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.987    18.987   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     96.541    96.541   1.3% ||
Hamiltonian:                                12.615     0.089   0.0% |
 Atomic:                                     1.828     0.800   0.0% |
  XC Correction:                             1.027     1.027   0.0% |
 Calculate atomic Hamiltonians:              7.227     7.227   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 3.422     3.422   0.0% |
LCAO initialization:                        74.314     0.383   0.0% |
 LCAO eigensolver:                           5.946     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.412     0.412   0.0% |
  Potential matrix:                          5.381     5.381   0.1% |
  Sum over cells:                            0.056     0.056   0.0% |
 LCAO to grid:                              66.637    66.637   0.9% |
 Set positions (LCAO WFS):                   1.348     0.302   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.738     0.738   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.501     0.501   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                                6981.501   201.304   2.8% ||
 Davidson:                                5886.825  1119.298  15.5% |-----|
  Apply H:                                 589.957   575.746   8.0% |--|
   HMM T:                                   14.211    14.211   0.2% |
  Subspace diag:                          1008.424     0.044   0.0% |
   calc_h_matrix:                          744.490   152.063   2.1% ||
    Apply H:                               592.427   577.860   8.0% |--|
     HMM T:                                 14.567    14.567   0.2% |
   diagonalize:                             23.585    23.585   0.3% |
   rotate_psi:                             240.304   240.304   3.3% ||
  calc. matrices:                         2108.306   945.784  13.1% |----|
   Apply H:                               1162.522  1134.164  15.7% |-----|
    HMM T:                                  28.358    28.358   0.4% |
  diagonalize:                             604.616   604.616   8.4% |--|
  rotate_psi:                              456.224   456.224   6.3% |--|
 Density:                                  563.566     0.010   0.0% |
  Atomic density matrices:                   2.782     2.782   0.0% |
  Mix:                                     221.457   221.457   3.1% ||
  Multipole moments:                         0.133     0.133   0.0% |
  Pseudo density:                          339.183   339.174   4.7% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              310.805     2.017   0.0% |
  Atomic:                                   50.832    27.232   0.4% |
   XC Correction:                           23.600    23.600   0.3% |
  Calculate atomic Hamiltonians:           174.121   174.121   2.4% ||
  Communicate:                               0.081     0.081   0.0% |
  Poisson:                                   1.359     1.359   0.0% |
  XC 3D grid:                               82.395    82.395   1.1% |
 Orthonormalize:                            19.002     0.004   0.0% |
  calc_s_matrix:                             2.979     2.979   0.0% |
  inverse-cholesky:                          0.365     0.365   0.0% |
  projections:                              10.475    10.475   0.1% |
  rotate_psi_s:                              5.180     5.180   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      33.714    33.714   0.5% |
-------------------------------------------------------------------
Total:                                              7218.215 100.0%

Memory usage: 1.04 GiB
Date: Mon Mar 27 13:15:40 2023
