[Pw_forum] About full Fully-Relativistic Calculation of GaAs

[Fengjie Ma]

     Hi Paolo,

    In the output file :

----------------------------------------------------------------------------------------------------------
    End of self-consistent calculation

          k = 0.0000 0.0000 0.0000 (   869 PWs)   bands (ev):

    -7.8656  -7.8656   4.6130   4.6130   4.9727   4.9727   4.9727   4.9727
     5.5949   5.5949   8.5592   8.5592   8.7645   8.7645   8.7645   8.7645


----------------------------------------------------------------------------------------------------------

     Is there any mistakes in  the inputfile
of  pseudopotential  generation?

     Is the reason why appear such problems using wrong generated
pseudopotentials?

     Thank you very much.

     Ma  Fengjie


>>* 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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