Bug related to piezoelectric constants

Moderators: jbeuken, jzwanzig, gonze, mcote

Post Reply
User avatar
jzwanzig
Posts: 504
Joined: Mon Aug 17, 2009 9:25 am

Bug related to piezoelectric constants

Post by jzwanzig » Wed Dec 23, 2020 4:11 pm

Hi, the following may be a bug, I've uncovered it as I work on the ffield tutorial.

In a DFPT run, in order obtain the clamped and relaxed piezoelectric constants, it works if the phonons, strains, and electric fields are computed in a single dataset. However, it fails if the electric field perturbation is computed separately and then included through mrgddb. This seems like it can't be the expected response.

Any suggestions?

thanks,
Joe
Josef W. Zwanziger
Professor, Department of Chemistry
Canada Research Chair in NMR Studies of Materials
Dalhousie University
Halifax, NS B3H 4J3 Canada
jzwanzig@gmail.com

Post Reply