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