I am using QE 5.0.2 and I have a very basic question. To optimise the structure of a material, i started with known experimental lattice constants and calculated energy vs lattice to know the optimised lattice constants.?
Now i wish to apply the strain so i increased lattice constant 'a' by 2% (let us say) now i need to relax (i believe) to get optimised coordinates before proceeding further and wish to know force and stress as well. So my question is i should consider it as 'relax' or "vc relax" if relax then following should work but unfortunately no tprnfor = .TRUE. tstress = .TRUE. ion_dynamics = 'bfgs' If i donot consider force and stress, then it gives me final coordinates Is the above step true in this particular set of problems of strain application or should i use variable cell. i am little confused. So ? --------------------------------------------------------------------- Sohail AhmadKing Khalid University Abha, Saudi Arabia -------------------------------------------------------------------- -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140426/5fe593e1/attachment.html
