[Pw_forum] Abnormally Dielectric constant and Effective charges
giannozz at nest.sns.it
Tue Mar 6 11:28:45 CET 2007
On Mar 4, 2007, at 9:31 , ruizhi zhang wrote:
> I met a problem when I used ph.x to calculate Dielectric constant
> of BaTiO3.
> The Dielectric constants are abnormally large, and so do the
> effective charges.
for some obscure reason the self-consistent code get stuck into a bogus
solution. As a temporary workaround, just increase the number of bands
(to 24 for instance)
Paolo Giannozzi, Democritos and University of Udine, Italy
More information about the users