First of all, thanks to Paolo and Eyvaz for their answers. On Wed, 24 Jun 2009 21:46:05 +0200 Paolo Giannozzi <giannozz at democritos.it> wrote: > oops, I guess you are another victim of an ill-conceived change > I introduced without a careful testing. From file Doc/BUGS > (recently renamed Doc/release-notes):
The results don't change with quantum-espresso 4.0.5 or the nightly code tarball from June 23, but I guess Eyvaz is right. On Wed, 24 Jun 2009 14:46:08 -0700 (PDT) Eyvaz Isaev <eyvaz_isaev at yahoo.com> wrote: > Does your sih4.dyn0 contain the macroscopic dielectric constants and > Born effective charges? As long as the number is not 0, sih4.dyn* contains both the dielectric tensor and the Born effective charges, yes. > If this suggestion is true, then you have LO-TO splitting at the > Gamma point, and there is no phonon weirdness. Contrary, it reflects > the real behaviour of the material you studied. The system is insulating, yes. It doesn't have an enormous gap, but it's still about 1 eV. I'll take a deeper look at the TO-LO splitting, because I should have known better... because epsilon_yy is noticeably larger than epsilon_xx or epsilon_zz. Thanks everybody again for suggestions and tips, Miguel -- ---------------------------------------- Miguel Mart?nez Canales Condensed Matter Physics Dpt. UPV/EHU Faculty of Science and Technology Apdo. 644 48080 Bilbao (Spain) Fax: +34 94 601 3500 Tlf: +34 94 601 5326 ---------------------------------------- "If you have an apple and I have an apple and we exchange these apples then you and I will still each have one apple. But if you have an idea and I have an idea and we exchange these ideas, then each of us will have two ideas." George Bernard Shaw
