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- Sat Oct 01, 2011 2:09 pm
- Forum: Ground state
- Topic: DOS calculation in PAW+U antiferromanetic case
- Replies: 0
- Views: 2031
DOS calculation in PAW+U antiferromanetic case
Dear users. I'm a beginner for first principle calculation and abinit. I'm trying to calculate the electronic structure of hexagonal YMnO3. I prepared PAW data sets for Y, Mn, and O using atompaw package, and the grounded state calculation results were good agree with the references (cell size, atom...