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- Tue Jul 30, 2019 7:02 pm
- Forum: Ground state
- Topic: Qualitative Difference from VASP for Perovskites
- Replies: 2
- Views: 3091
Qualitative Difference from VASP for Perovskites
I am trying to determine what the lowest energy spin configuration is for a variety of crystal structures of Perovskite Oxides. My research supervisor is also doing some of the ground state calculations in VASP so that we can compare results. We have found, that when using LDA+U, abinit predicts an ...