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