[Pw_forum] Is spin polarized vdW-DF implemented in QE 5.0?
Dear Sahar vdwDF itself is not defined in a open shell framework (or I suppose so... You should read the references printed at standard output by pw.x when you enforce the vdwDF functional). If you need some dispersion correction and nspin=2, you may try with the semi-empirical DFTD2 approach (london=.true. in pw.x input). HTH Giuseppe On Tuesday 22 May 2012 22:09:24 Sahar Mirshamsi wrote: > Hi QE users and developers, > > I just want to know if spin polarized vdW-DF is implemented in QE 5.0? and > if not, is it going to be implemented sometime soon? > > Thanks, > > Sahar Mirshamsi > Department of Physics > University of Florida > > ___ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -- - Article premier - Les hommes naissent et demeurent libres et ?gaux en droits. Les distinctions sociales ne peuvent ?tre fond?es que sur l'utilit? commune - Article 2 - Le but de toute association politique est la conservation des droits naturels et imprescriptibles de l'homme. Ces droits sont la libert?, la propri?t?, la s?ret? et la r?sistance ? l'oppression. Giuseppe Mattioli CNR - ISTITUTO DI STRUTTURA DELLA MATERIA v. Salaria Km 29,300 - C.P. 10 I 00015 - Monterotondo Stazione (RM) Tel + 39 06 90672836 - Fax +39 06 90672316 E-mail:
[Pw_forum] The phonon frequency unit in matdyn.x v5.0
Thank you very much Prof. Giannozzi, I think I caught your idea. -- GAO Zhe CMC Lab, Materials Science & Engineering Department, Seoul National University, South Korea At 2012-05-23 00:45:57,"Paolo Giannozzi" wrote: >On Tue, 2012-05-22 at 11:20 +0800, GAO Zhe wrote: > >> Now, in matdyn.x v5.0, if I did not set amass(i), the output frequency >> would be in some other unit. > >output frequencies are in the same units, but maybe the mass is not >what you expect, or what should have been. There have been some >changes in the internal units of mass. From Doc/release-notes: > * atomic masses in the code are in amu unless otherwise stated >This might have some unexpected consequences. > >P. > >Paolo Giannozzi, IOM-Democritos and University of Udine, Italy > > >___ >Pw_forum mailing list >Pw_forum at pwscf.org >http://www.democritos.it/mailman/listinfo/pw_forum -- next part -- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120523/52bad8d3/attachment.htm
