*Dear Guido, Thank you very much for your reply to my question on calculating DOS per eV per volume. As far as I remember, there is a factor of 4(pi)^3 for calculating the DOS per volume. Even the following post mentions it. So, I was wondering whether I should divide DOS just to unit cell or unit cell/ 4(pi)^3. As I wrote, there is a factor of 100. I appreciate your help. Yours P Shok Usually:*>* DOS(E) dE = number of energy levels in the energy range from E and E+dE*>**>* and according to this definition*>* \int_E0^E1 DOS(E) dE = total number of states between E0 and E1*>* (adimensional).*>**>* This is what the dos.x executable included in Quantum-ESPRESSO computes.*>**>* According to the above definition:*>**>* DOS(E) = \sum_n \int delta(E - E_n(k_x,k_y,k_z)) dk_x dk_y dk_z *V / (4*>* \pi^3)*>**>* If you carefully read the chapter 8 of Ashcroft-Mermin, it says:*>* "....one can define a density of levels per unit volume (or "density of*>* levels" for short)....."*>* and Eq. (8.57) (provided we're looking to the same edition!) is exactly*>* the definition you gave*>* (so, "per-unit-of-volume" definition).*>**>* Giovanni* -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120511/810accd9/attachment.htm
