As we know that the total energy is the sum of static energy, electronic energy, and vibrational energy the first energy is the out put of scf file in quantum espresso and the second one is the output of QHA code but how the electronic energy is calculated from first principle
any suggetions how it can be included in the total energy sahoo b mumbai reserch scholar -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120620/a153e089/attachment.htm
