Dear QE users, I am a new learner and I have two questions about the relax/vc-relax calculation.
The first is that if I do scf calculations by modifying the lattice constant and I could obtain the lattice constant with the lowest energy. And then on this basis if I do a relax calculation (not vc-relax), does its work equal to that of vc-relax? The second one is about the vc-relax calculation. After got the vc-relax result, I could find the new cell_parameters and atomic positions from the /vc-relax.out/. Thus do I need to set the new cell_parameters and atomic positions as the new parameters in the file of /nscf.in/? or maybe the nscf calculation can read the cell_parameters and atomic positions automatically from the vc-relax.out? Thanks in advance. Best regards, Shuai -- *Graduate School of Life Science and Systems Engineering* *Kyushu Institute of Technolog, Japan* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140601/644836b9/attachment.html
