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- Fri Dec 01, 2017 1:00 pm
- Forum: Ground state
- Topic: Improve efficiency in bulk water calculation
- Replies: 1
- Views: 995
Dear all, I am making some tests with a bulk water system (128 H2O molecules, cubic cell a = 15.66 angstrom, structure obtained from classical MD at 300 K). I am interested just in single point calculations for getting energy and forces at the PBE level at gamma point only, so from what I understand...