https://github.com/benrich37/ultrasoftcrawfish
Repo for example usage of pCOHP with JDFTx
Science Score: 13.0%
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Low similarity (4.1%) to scientific vocabulary
Last synced: 10 months ago
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Repository
Repo for example usage of pCOHP with JDFTx
Basic Info
- Host: GitHub
- Owner: benrich37
- Language: Python
- Default Branch: master
- Size: 1010 KB
Statistics
- Stars: 1
- Watchers: 1
- Forks: 0
- Open Issues: 0
- Releases: 0
Created over 2 years ago
· Last pushed almost 2 years ago
Metadata Files
Readme
README.md
ultraSoftCrawfish
Repo for example usage of pCOHP with JDFTx. Please note, this repo will not be maintained forever, as future iterations of these scripts will eventually be written for usage in QimPy. These scripts should only be used for pCOHP analysis of JDFTx calculations which use ultra-soft psuedopotentials. If this is not the case for your application, please use LOBSTER.
If there are any issues using this code for your own application, please contact me at benjamin.rich@colorado.edu
Dependencies
Numpy
ASE
Numba
Owner
- Login: benrich37
- Kind: user
- Repositories: 6
- Profile: https://github.com/benrich37