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- Fri Mar 04, 2011 1:05 pm
- Forum: Ground state
- Topic: Need help in chalcopyrite structure
- Replies: 1
- Views: 1924
Need help in chalcopyrite structure
Hello everyone, I'm new user of Abinit, i'm working on a chalcopyrite semiconductor I-III-VI2 (CuInS2,CuAlS2, and CuGaS2) when i introduce the atomic positions ( xred) and space groupe (122), some cartesian forces in the output file have a big value (order 10e-2) which mean that the structure is not...