Search found 1 match
- Fri Aug 08, 2014 12:42 pm
- Forum: Response calculations
- Topic: elastic constants (transition metals) with PAW (LDA+U)
- Replies: 1
- Views: 3263
elastic constants (transition metals) with PAW (LDA+U)
hello everyone! I would like to calculate elastic constants for some oxides of transition metals of d block. I am using 7.8.2 version of abinit. The geometry is preliminary relaxed with highly converged results. Using LDA only gives me not realistic results and is problematic no metter how big is pl...