Alex Squires

icon indicating a website link https://alexsquires.github.io icon indicating an email [email protected]

icon location London icon location Group leader in @SMTG-Bham working on defects and disorder in energy materials

Results 2 issues of Alex Squires

`Doscar` does not handle ISPIN = 1 calculations correctly.

8 comment

`Doscar.tdos` dataframe is mislabeled (possibly incorrect) when setting `ispin=1`. For the same vasp calculation with ISPIN = 2 and ISPIN = 1, these are the dataframes returned by vasppy ![image](https://user-images.githubusercontent.com/22589426/128691993-7ba2cf17-e5d5-4664-8342-6f67906db829.png)

bug

remake dopedxpy-sc-fermi

39 comment

- [x] rename bulk_vasprun, not clear that this needs to be for a high quality dos - [x] use _format_defect_name() in examples (is this still a private function? If it's...

enhancement