Hi
I don't know if this is possible (or even if the question makes sense), but I want to use the same set of plane waves for two different SCF calculations . Basically, I want to calculate the chemical potential of H in a metal lattice. To do that, I set up the metal lattice with H in an O-site and calculate its ground state energy. I need to compare the results with those from putting H in a large vacuum space. And to make the comparison as accurate as possible, I want the same plane waves used in the H-in-Metal-Lattice calculation to be used in the H2-in-a-vacuum calculation. Is this possible in QE? Thanks Peter Orondo Department of Electrical Engineering and Computer Science MIT -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20100807/dcce7b4f/attachment.htm
