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30 Sep 2012
Geometery Relaxation in SeqQuest
When we run geometry relaxation, does simulator relax lattice constants a (and c) beside atoms positions in unit cell. I couldn’t find any output for relaxed lattice constant.
Peter A. Schultz
25 May 2016
If all you asked for is a geometry relaxation, then the code only relaxes the atomic configuration.
You must specifically request a cell optimization in addition to asking for a geometry relaxation, if you wish the code to perform a cell optimization.
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