[CPMD-list] Cell optimization!

Mon May 24 16:13:19 CEST 2004

Dear CPMD users,

I want to use key words such as STEEP DESCENT CELL, ISOTROPIC CELL and OPTIMIZE GEOMETRY so on to optimize a cell. Could anybody tell me how to do it? The default value of CONVERGENCE CELL is 1.0, what is the meaning for this convergence criteria? Any suggestion from you is highly appreciated.

With regards,
Sincerely yours,
zhou

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