Sorry, the unit of Fermi energy is eV.
Dear pwscf users, During my calculations, if considering different crystal structure for a certain material, I obtained different total energies and fermi energies. For example, for structure 1, its equilibrium total energy is 119.5 Ry and fermi energy is 8.0 Ry; for structure 2, its total energy is 119.1 Ry, but its fermi energy is close to 0.0 Ry. Which is the more stable structure? Now I am confused to this. Who can explain more details about this problem? Thanks in advance. -------------- next part -------------- An HTML attachment was scrubbed... URL: /pipermail/attachments/20050906/6107a37c/attachment.htm
