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- Fri Oct 13, 2017 6:54 am
- Forum: Response calculations
- Topic: Comparison of etotal of Osmium in BCC, FCC, and HCP state
- Replies: 1
- Views: 2421
Comparison of etotal of Osmium in BCC, FCC, and HCP state
Dear all, I am trying to prove that etotal is lowest in Osmium's HCP structure among HCP, BCC, and FCC crystal structures, which it should be knowing that HCP is the natural crystal structure for Osmium. But after some calculations, I found that HCP has the highest etotal -101.10 hatree while BCC an...