[salmon-user:00277] dipole moment of atom with fhi pseudopotential

[T. Iwasa]

Dear salmon users and developers

I am trying to study optical response of Na clusters with inversion of symmetry but cannot eliminate permanent dipole moment using fhi pseudopotential as recommended in your website.

This also happens even for single Na atom. I attached the related files for Na atom. While the convergence of density is somewhat loose (1d-8) for the atom, in the case of a cluster, the density was converged to 1d-17 but it still shows non-trivial amount of permanent dipole moment.

As another test, Na_rps.dat distributed along with Yabana-Bertsch TDDFT code V2.1 gave reasonably small permanent dipole moment. I’m also testing a Na.upf (NC SR ONCVPSP v0.5, PBE, standard) taken from Pseudo dojo, but still cannot converge the scf.

Any advice, comments, suggestions would be greatly appreciated.

Best regards,

Takeshi Iwasa,

岩佐豪
北海道大学大学院理学研究院　助教
Tel&Fax: 011-706-3821
http://wwwchem.sci.hokudai.ac.jp/~qc/member/takeshi_iwasa/