[求助] 请教有关DMOL3的设置问题

Originally posted by uuv2010 at 2011-07-03 20:02:32:
1. 默认就是不优化晶格常数以及夹角的
2. 不知道

Originally posted by zjuer at 2011-07-03 22:36:08:
Opt_Constraint
Purpose
The lines following the Opt_Constraint keyword define constrained internal coordinates (bonds, angles, torsions) in molecules or solids. These internals are held fixed at t ...

Originally posted by zjuer at 2011-07-04 11:30:59:
选中optimize cell就是对晶格参数和原子位置同时进行优化，不选则只优化原子位置。