[Pw_forum] different results between version 5.0.3 and 5.1.1
paolo.giannozzi at uniud.it
Mon Dec 8 17:09:26 CET 2014
On Mon, 2014-12-08 at 19:19 +0800, Siew Hui Yeo wrote:
> May I know whether there is any change between V5.0.3 and V5.1.1
> in the electron phonon part?
in Doc/release-notes there is this note that might be relevant
for your case:
Fixed in 5.1 version:
* PHonon: G=0 component of the deformation potential at q=0 was
incorrect (the contribution from the average coulomb potential,
i.e. the integral of the Coulomb contribution on the unit cell,
was missing). For more details, see M. Calandra et al.
Phys. Rev. B 82 165111 , section III B.
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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