Certainly, but in the program Ef has a value, and the question was; "relative to what?" It cannot be the ionization energy of the crystal since that is a result of a calculation so it cannot be taken as initial parameter.
________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Fecher, Gerhard <fec...@uni-mainz.de> Enviado: lunes, 20 de abril de 2015 09:36 a. m. Para: A Mailing list for WIEN2k users Asunto: Re: [Wien] Fermi level The Fermi energy is by definition the energy of the highest occupied state at 0K ... and it is important ! For other details, please read the various posts in the mailing list. Ciao Gerhard DEEP THOUGHT in D. Adams; Hitchhikers Guide to the Galaxy: "I think the problem, to be quite honest with you, is that you have never actually known what the question is." ==================================== Dr. Gerhard H. Fecher Institut of Inorganic and Analytical Chemistry Johannes Gutenberg - University 55099 Mainz and Max Planck Institute for Chemical Physics of Solids 01187 Dresden ________________________________________ Von: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] im Auftrag von delamora [delam...@unam.mx] Gesendet: Montag, 20. April 2015 15:48 An: A Mailing list for WIEN2k users Betreff: Re: [Wien] Fermi level As far as I know, the zero of the Fermi Energy is not important, but once it is taken then all the energies of the calculation are relative to this value. The Ecut value is relative to the ionization energy of the individual atoms. ________________________________________ De: wien-boun...@zeus.theochem.tuwien.ac.at <wien-boun...@zeus.theochem.tuwien.ac.at> en nombre de Ридный Ярослав Максимович <yaros...@physics.susu.ac.ru> Enviado: lunes, 20 de abril de 2015 07:46 a. m. Para: wien@zeus.theochem.tuwien.ac.at Asunto: [Wien] Fermi level Hello, I have calculated the Fermi level :FER : F E R M I - ENERGY(TETRAH.M.)= 0.78830 Fermi level = 0,7883 Ry Relative to what is taken to zero in the program? And another question When we write Ecut=-7.0 We cut the levels below -7.0 Ry relative to some zero. _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html _______________________________________________ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
