I see. Thanks for giving the answer, Paolo. I hope this easy-to-implement functionality, doing 'vc-relax' at constant volume, will be done by some enthusiastic guy, since it is very useful in some research such as the study of high-pressure materials.
------------------ Kun Yin 2010-05-31 Kun Yin wrote: > I want to optimize the both the cell parameters and atomic > positions while keeping the symmetry and volume constant. > I don't know if QE has the options in input to do this easily. short answer: no. It should be relatively easy to implement but it has never been done, to the best of my knowledge. You can use 'vc-relax' at costant pressure, though, and vary the pressure, if I remember correctly P. -- Paolo Giannozzi, Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum
