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- Thu Oct 23, 2014 5:03 pm
- Forum: Ground state
- Topic: Molecular crystals in Abinit [SOLVED]
- Replies: 0
- Views: 2325
Molecular crystals in Abinit [SOLVED]
Has anyone had success with Abinit for molecular systems? I am interested in calculating properties of crystals of small molecules such as 2-methyl-4-nitroaniline (19 atoms, 38 atoms/primitive unit cell). So far, however, I have not been able to get reasonable geometry optimization. The energy and s...