Skip to content

Negative internal energy encountered during the calculation process. #735

Answered by hsitaram
RachelMeng0096 asked this question in Q&A
Discussion options

You must be logged in to vote

rho*e in pelec includes both sensible and chemical energy. So it can be negative depending on species formation energies.

Replies: 1 comment

Comment options

You must be logged in to vote
0 replies
Answer selected by RachelMeng0096
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Category
Q&A
Labels
None yet
2 participants