I have just found in the second full str opt that stress tensor in the OUTPUT is just about negative with the target stress in the INPUT.
2014-09-20 14:32 GMT+08:00 邵德喜 <dxshao...@gmail.com>: > Dear all: > I'm doing issuess about a str with small uniaxial strain. > When I get the str without strain(the stress tensor is very small, here > mark it as A)I just will address uniaxial strain with two opts as follows: > 1.strain the cell and internal atoms' coordinates proportionally, then do > internal str opt then get the stress (mark as B) in the OUTPUT file; > 2.full str opt, but with the target stress just equals B-A. > I s that all right? > I am really confused that in the second full str opt the target stress I > should set is B-A or A-B. > Any comment will be appreciated. > Dexi Shao > >
