Hello everyone,
What happens if the sequence of the elements in the POSCAR and the POTCAR are not the same ?? I got the following message in the attachment when there sequence was reverse in POTCAR compared to POSCAR
Regarding the sequence of the elements
Moderators: Global Moderator, Moderator
-
maheshwarimeesa
- Newbie
- Posts: 1
- Joined: Wed Aug 04, 2021 7:21 pm
Regarding the sequence of the elements
You do not have the required permissions to view the files attached to this post.
-
manuel_engel1
- Global Moderator
- Posts: 126
- Joined: Mon May 08, 2023 4:08 pm
Re: Regarding the sequence of the elements
As stated in the warning message, the POTCAR ordering takes precedence over the POSCAR ordering. In your case, the calculation is performed with the ordering "Au Cu". You can check this in the OUTCAR file.
Manuel
VASP developer
VASP developer