Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Getting NaN for Force and Energy values in OSZICAR #127

Closed
manishkothakonda opened this issue Sep 28, 2021 · 1 comment · Fixed by #128
Closed

Getting NaN for Force and Energy values in OSZICAR #127

manishkothakonda opened this issue Sep 28, 2021 · 1 comment · Fixed by #128
Assignees
@awvwgk
Labels
bug Something isn't working

Comments

@manishkothakonda
Copy link

Compiled sucessfully vasp.6.2.1 with D4(version 3.3). Tested many systems and had no issues to most of it. But there is some problem in some of the systems where I am getting NaN for Force and Energy values.

So tried installing vasp.6.2.1 with D4(version 2.5) with changing the source code similar to #52 #53 issues. Still getting the same error. Energy values are not getting printed at the last ionic step of the vasp+D4 calculation.

Attached Input and outputfiles of one of the systems which have problem.

Screen Shot 2021-09-27 at 9 38 48 PM

ErNi.tar.gz
@awvwgk awvwgk added the bug Something isn't working label Sep 28, 2021
@awvwgk
Copy link
Member

awvwgk commented Sep 28, 2021

Seems to be an issue with the Erbium species in DFT-D4, will investigate.

@awvwgk awvwgk self-assigned this Sep 28, 2021
@awvwgk awvwgk mentioned this issue Sep 28, 2021
Merged
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Assignees

@awvwgk awvwgk

Labels
bug Something isn't working
Projects
None yet
Milestone
No milestone
Development

Successfully merging a pull request may close this issue.

Better check for exceptional floating point values awvwgk/dftd4
2 participants
@awvwgk @manishkothakonda