[QE-users] Inconsistent total energy between different version
Kevin May
kmay at mit.edu
Thu Apr 19 19:38:38 CEST 2018
Hi,
In the release notes for 6.2 it says:
* Some constants in the definition of PBE functionals were truncated to
6 significant digits. While not a bug, this could lead to tiny differences
with respect to previous results and other XC implementations (r13592)
I would guess this explains it.
Best
Kevin May
PhD Candidate
Department of Mechanical Engineering
MIT
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20180419/101fba9f/attachment.html>
More information about the users
mailing list