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- Mon Aug 22, 2011 4:21 pm
- Forum: Link to other codes
- Topic: PAW data sets for EFG calculations
- Replies: 1
- Views: 3017
PAW data sets for EFG calculations
Hello, I have recently been trying to construct PAW datasets for Ti and O in order to calculate the electric field gradient in rutile within LDA. I have had great difficulty accomplishing this. I first tried the Ti and O from the "recommended Abinit table" on the website, however, these PA...