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- Fri Sep 28, 2012 1:11 am
- Forum: Ground state
- Topic: Problem with rprim vectors and how they are input
- Replies: 2
- Views: 2907
Problem with rprim vectors and how they are input
I'm working on Graphene so I'm using a 2 atom unit cell that produces a hexagonal structure. Here is the input file that produces the hexagonal geometry of Graphene # Hexagonal Structure Graphene # # Definition of the Hexogonal unit cell # d = 2.4612 Angstrom = 4.650615 Bohr # a1 = (3/2)d x_hat - (s...