[Pw_forum] bulk modulus
baroni at sissa.it
Thu Sep 25 14:03:54 CEST 2014
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?
> PhD Student in laboratory of magnetism and physics of high energy (LMPHE)
> Faculty of Sciences in Rabat - Morocco
> Email: halimazaari at gmail.com
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Stefano Baroni - SISSA, Trieste - http://stefano.baroni.me, stefanobaroni (skype)
Le monde ne sera sauvé, s'il peut l'être, que par des insoumis [André Gide]
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