[Pw_forum] Abnormally Dielectric constant and Effective charges

[Paolo Giannozzi]

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
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Paolo Giannozzi, Democritos and University of Udine, Italy