Dear QE users, I do density of states calculations using QE and I try to calculate the electronic heat capacity of metals with the electronic DOS:
1. What is the energy in the DOS file? Is it the eigenvalues? How can I calculate the total energy or the one electron contribution from the DOS? (I try to do the integral: DOS(E)*E*dE from minus Infinity to E Fermi and I think it should be equal to the one electron contribution, but it does not). 2. What do you know about the excited states? DFT is a good approximation for excited states? Thank you very much Uri Argaman Ben-Gurion University Israel -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140608/1e2ea8e2/attachment.html
