Re: [Wien] regarding Fermi level.

2017-01-21 Thread Nacir GUECHI
Thanks. ** Nacir GUECHI Dr. Physique de la matière solide.Enseignant-Chercheur à l'université du Dr. Yahia FARES de Médéa,  Algeria (www.univ-media.dz).Laboratoire d'études des surfaces et interfaces des matériaux solides (L.E.S.I.M.S),

Re: [Wien] regarding Fermi level.

2017-01-21 Thread Fecher, Gerhard
This issue was recently discussed http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14791.html Please search 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

[Wien] regarding Fermi level.

2017-01-21 Thread Nacir GUECHI
Dear wien2k users.- For semiconductors the fermi level would lie at the bottom of the gap (E-Ef=0eV) at T=0K.- When temperature increases (example T=300K) the Fermi level will remain at the bottom of the gap or moves to anothar potition ? please any comment about fermi level at finite

Re: [Wien] Mixer surprise when using PBE0 hybrid on-site functional

2017-01-21 Thread Laurence Marks
:MV is in case.scfm, e.g. grep :MV *.scf. A value of 1D-2 is well converged, 1D0 is maybe OK, 1D1 or more is problematic and can indicate a problem if :DIS etc is small. N.B., you can also look at the quadrature fit of x lapw0 -eece in case.output0 --- Professor Laurence Marks "Research is to