[ase-users] Using SIESTA calculator with dispersion

[Sarah Allec]

Hello,

I would like to use SIESTA with dispersion (specifically, the Grimme
potential), but I am unsure how to incorporate this into the fdf_arguments
dictionary for the SIESTA calculator. In an fdf file, this section looks
like this:

MM.UnitsDistance Ang
MM.UnitsEnergy    eV
MM.Grimme.S6     0.75 # Grimme-paper for PBE (correct for your functional)
MM.Grimme.D     20.   # Grimme-paper (correct for your functional)
%block MM.Potentials
  1   1 Grimme    111.94      3.124 # Zn, 10.1002/jcc.20495
  1   2 Grimme     76.69      3.201 # Zn / Cl
  1   3 Grimme     12.74      2.563 # Zn / H
  1   4 Grimme     28.50      2.904 # Zn / O
  2   2 Grimme     52.55      3.278 # Cl, 10.1002/jcc.20495
  2   3 Grimme      8.73      2.640 # Cl / H
  2   4 Grimme     19.53      2.981 # Cl / O
  3   3 Grimme      1.45      2.002 # H, 10.1002/jcc.20495
  3   4 Grimme      3.24      2.343 # H / O
  4   4 Grimme      7.26      2.684 # O, 10.1002/jcc.20495
%endblock MM.Potentials

Is it possible to do this in ASE? If so, what is the correct syntax? And if
not, is there another type of dispersion I can use with SIESTA?

Thank you in advance,
*Sarah Allec*
Graduate Student
Computational Materials Group <http://alexgreaney.com/>
Department of Materials Science & Engineering
University of California Riverside
Email: sarah.allec at email.ucr.edu
Website: https://sarah-allec.com/ <https://sarah-allec.com/>
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