Dear QE users I? am interested in studying different aspects of transition metal dichalcogenides. For that a band gap and DOS have been performed on bulk and monoloayers. To optimize the structure i fixed the volume and varied lattice a and c one by one
Now i wish to apply strain in one direction, what will i have to do to optimize the structure I mean if some one could help me the step how to relax the structure what are the possible changes in input parameter as compared to bulk or monolayer Thanks ?Sohail KKU -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131015/14d5a875/attachment.html
