[Pw_forum] About full Fully-Relativistic Calculation of GaAs

Paolo Giannozzi 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

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