Many thanks, Oleksandr, I am now convinced that my band diagram and my optical property calculations are correct for the ground state, the knowledge of how the Fermi level is calculated in Siesta will help me to estimate the optical scissor operator delta E...
Andrey -----Original Message----- From: Oleksandr Voznyy [mailto:[EMAIL PROTECTED] Sent: Tuesday, February 06, 2007 9:21 AM To: A.S. Subject: Re: [SIESTA-L] Fermi level in Siesta The zero-energy level in Siesta is defined as the mean value over the unit cell of the delta V_H, defined in Section 4 of the technical paper of Siesta (J. Soler et al., J. Phys.: Condens. Matter 14, 2745 (2002)). Both the Fermi level and the one particle eigenvalues are referred to this value. To learn more about the zero-energy level in Siesta you can read the Appendix of the paper by J. Junquera et al., Phys. Rev. B 67, 155327 (2003)
