[Pw_forum] DC & BEC

[Paolo Giannozzi]

On Nov 30, 2011, at 22:32 , Suza W wrote:

>      Dielectric constant in cartesian axis
>
>           (-8142842.391767483       0.000000000       0.000000000 )
>           (       0.000000000-8142842.391767481       0.000000000 )
>           (       0.000000000       0.000000000-8142842.391767476 )

typically this happens when the gap is very small.
IIRC, cubic BaTiO3 is unstable, by the way. It also
yields occasionally funny results if you start from atomic
wavefunctions (converging to a fake scf charge): verify
that you get the same results if you use "startingwfc='random'"

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222