[CPMD-list] How to do unit cell optimization?
mkosmows
mkosmows at mailbox.syr.edu
Tue Nov 26 15:36:37 CET 2002
Dear CPMD community:
Is it possible to use CPMD to optimize the unit cell? If so, how do I do it?
I've tried using OPTIMIZE GEOMETRY and specifying CONVERGENCE CELL 0.001, but
got the same results as without specifying cell convergence (i.e. no unit cell
optimization).
Thank you,
Mark Kosmowski
Chemistry Department
Syracuse University
mkosmows at syr.edu
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