[Pw_forum] bulk modulus

[Stefano Baroni]

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
> 
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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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