[Pw_forum] About full Fully-Relativistic Calculation of GaAs

[Paolo Giannozzi]

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
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Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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