[Pw_forum] In pseudopotential with 4d electrons as valance
e kb
eminekb at yahoo.com
Mon Oct 30 11:44:53 CET 2006
Dear users,
Finally I generated an ultrasoft pseudopotential for Indium wihch treats 4d electrons as valance by using atomic code.
But due to 4d, the required energy cutoff for wavefunctions is high, at least for my computational sources, 60 Ryd.
It is claimed that in VASP, there exists a potential with the same treatment, 4d as valance, and requires 16.2 Ryd.
(J. Furthmuller et. al., Phys. Rev. B, 72, 205106 (2005)).
I wonder if they are using a different method than ld1 and if it is so, is it possible to learn this method and implement it in ld1?
If that is the case I would like to contribute.
Thanks in advance,
Emine Kucukbenli
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