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- Wed Nov 05, 2014 5:30 am
- Forum: Ground state
- Topic: Isotope substituted crystals
- Replies: 1
- Views: 2098
Isotope substituted crystals
Dear Colleagues, Could anyone consult me please whether or not it is possible to optimize the geometry of isotopically substituted crystals in ABINIT? I know that the code for calculating IR- and Raman spectra can do that, but I am interested namely in the geometry optimization procedures. Thank you!