[Pw_forum] can pwscf compute elastic constant?

[Hongsheng Zhao]

On 07/07/2011 01:11 PM, Stefano Baroni wrote:
> calculate the stress corresponding to different strain states and
> interpolate in-between. beware that, if you have internal degrees of
> freedom (which is usally the case) you have to minimize the energy with
> respect to internal coordinates, corresponding to each strain state. SB

I.e., in general case, you should do "calculation = relax " for each 
strain when minimizing the energy.

Regards.
-- 
Hongsheng Zhao <zhaohscas at yahoo.com.cn>
School of Physics and Electrical Information Science,
Ningxia University, Yinchuan 750021, China