Dear Ezad, yes, the extension of LDA+U to the phonon code is not ready yet. as far as I understand you have relaxed the structure with LDA+U, but that structure won't be stable in LDA. That's why the phonon code is giving you meaningless results.
Matteo Henning Glawe wrote: > On Wed, Apr 02, 2008 at 10:09:40AM +0000, Ezad Shojaee wrote: > >> I have performed an LDA+U calculation for my case, seems to be OK(with a >> noticable improvement in the band gap). But when i tried to perform phonon >> calculation, it converged to meaningless figures(containing a lot of minus >> ones) that are not comparable to the LDA. The structure is relatively >> relaxed due to the forces and stresses(that should be reasonable, as I have >> used U_Progection_type=atomic) >> Is there anything i should concern? >> sorry for the basic question! >> > > AFAIK there is no support for LDA+U in the phonon code. > > > -------------- next part -------------- A non-text attachment was scrubbed... Name: matteo.vcf Type: text/x-vcard Size: 294 bytes Desc: not available Url : http://www.democritos.it/pipermail/pw_forum/attachments/20080402/e213b433/attachment.vcf
