[Pw_forum] About full Fully-Relativistic Calculation of GaAs

[Paolo Giannozzi]

On Tuesday 20 June 2006 17:31, Fengjie Ma wrote:

>           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

what should we get from the above numbers? that your band gap is 0.6 eV ?
it is well know that band gaps are strongly underestimated in DFT. Before
attempting difficult calculations with spin-orbit, you should first understand
the basics
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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