[CPMD-list] static relaxation of crystal structure

Weiguo Yin wyin at mail.unomaha.edu
Fri Aug 22 00:17:16 CEST 2003




Hello, list:

Please let me know whether there is a simple input to perform static
relaxation of crystal structure, i.e., the lattice constants and/or unit
cell shape, using CPMD.  I cannot find it in the manual. Do I have to do it
dynamically? I would appreciate your help.

Weiguo Yin
----
Department of Physics
University of Nebraska at Omaha
Omaha, NE 68182
U.S.A.
TEL: (402) 554 3730
FAX: (402) 554 3100
E-mail: wyin at mail.unomaha.edu




More information about the CPMD-list mailing list