[Pw_forum] Density of States

Uri Argaman argamanu at post.bgu.ac.il
Sun Jun 8 13:16:54 CEST 2014


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://lists.quantum-espresso.org/pipermail/users/attachments/20140608/1e2ea8e2/attachment.html>


More information about the users mailing list