*hi* *dear all, i am a graduate student, i have three question about quantum espresso .* *1- i want to optimize both cell parameter and atomic positions . how can i do it?* *2- dose relax calculation have scf calculation? or we have to run a scf calculation after relax calculation & before nscf calculation? another word Which one is correct ? (Relax?scf ? nscf ? dos) or (Relax ? nscf ? dos)*
*3- if run the scf calculation with one k-point & the nscf calculation with another k-point , my calculation is true or incorrect ?* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20131101/e909461a/attachment.html
