[Pw_forum] About full Fully-Relativistic Calculation of GaAs
giannozz at nest.sns.it
Tue Jun 20 16:39:49 CEST 2006
On Tuesday 20 June 2006 14:58, Fengjie Ma wrote:
> 2. Use the pseudopotntials, whether choose nlcc=.true. or not, the
> gap between valence band and conduct band becomes only 0.6 eV.
> I know that should be 1.4eV in GaAs, Why?
never heard about the "band gap problem" of DFT?
Paolo Giannozzi e-mail: giannozz at nest.sns.it
Scuola Normale Superiore Phone: +39/050-509876, Fax:-563513
Piazza dei Cavalieri 7 I-56126 Pisa, Italy
More information about the users