[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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