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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.


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    Peter A. Schultz

    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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