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 :
> 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
>
>
