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

Added a separate bulk_settings() for surface energy calculations #80

Merged

ktran9891 merged 1 commit into ulissigroup:master from apalizha:master

Jun 9, 2019

Contributor

apalizha commented Jun 7, 2019

The bulk relaxation needed for surface energy calculation should also use PBE solid (PBEsol) for vasp settings.
3 files have been modified:

gaspy.defaults --> added a SE_bulk_settings()
metadata_calculators --> the bulk vasp settings in CalculateSurfaceEnergy changed to defaults.SE_bulk_settings() (from the original defaults.bulk_settings()).
Testing Script for metadata_calculator is also modified.


          Added a seperate bulk setting for surface energy calculations

6f45a09

ktran9891 merged commit 6f45a09 into ulissigroup:master

Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment

Labels

None yet