On Tue, Jul 16, 2019 at 8:34 PM Latifur Rahman Tanzil < [email protected]> wrote:
The Fermi level should be at the middle of Valence Band and Conduction > Band. Why does it pin to valence band every time a semiconductor dos is > calculated ?? > the code knows nothing about the correct T=0 limit of the Fermi level: it performs a bisection and locates the Fermi energy that yields the correct number of electrons, within some small threshold. It can be anywhere between the top of the VB (plus a few times the gaussian broadening) and the bottom of the CB (minus a few times the gaussian broadening. Paolo > Thank you !!! > > Md. Latifur Rahman > EEE > BUET > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
