Do what every graduate student (or mature researcher, for that matter) should do: check the accuracy and robustness of your calculation wrt the relevant numerical parameters (PW basis set, k-point grid, and the like). SB
On 23 Sep 2014, at 22:51, Halima Zaari <halimazaari at gmail.com> wrote: > Dear Quantum users > I tried to calculate the Bulk modulus B of BaF2 compound for 3 cubic phases, > orthorhombic and hexagonal, using ev.x command, the cubic structure gives B = > 50GPa the same for the hexagonal phase, while the orthorhombic structure does > not exist. > B is underestimated compared to other publications (60GPa). can you comment > this result? > cordially > > -- > H.ZAARI > > PhD Student in laboratory of magnetism and physics of high energy (LMPHE) > Faculty of Sciences in Rabat - Morocco > Email: halimazaari at gmail.com > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum --- Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype) Le monde ne sera sauv?, s'il peut l'?tre, que par des insoumis [Andr? Gide] -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140925/00341545/attachment.html
