effective forces on the unit-cell vectors
Moderators: Global Moderator, Moderator
-
reimers
- Newbie
- Posts: 1
- Joined: Sun Jul 27, 2014 10:41 am
- License Nr.: 5-1024
- Location: Sydney Australia
effective forces on the unit-cell vectors
I wish to know explicitly the derivatives dE/dax, dE/day, dE/daz, etc., where E is the total energy and (ax,ay,az) is a unit-cell lattice vector. Can these be deduced from the printed stress tensor obtained using ISIF=3? Can they be deduced from the subsequent printed changes in the unit-cell vectors after the first geometry optimization cycle?
Last edited by reimers on Sun Jul 27, 2014 10:59 am, edited 1 time in total.
Jeff Reimers
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: effective forces on the unit-cell vectors
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP