[Wien] Bandgap of ionic bonds

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Stefan san,

 Many thanks for your reply. 
 I will try it and also consider your comment.

 Takarabe 


>> I once heard that other types are also available as hidden options.
>
>See http://zeus.theochem.tuwien.ac.at/pipermail/wien/2003-June/000090.html
>
>>  One more complicataion; if I increase the R*Kmax value to 8 or higher, 
>> the bandgap
>>  disappears.
>
>Then the true LDA/GGA result is that there is no bandgap. You should at 
>least determine for which Rkmax your result doesn't change anymore on 
>further increasing RKmax (check the fermi energy, for instance). It doesn't 
>make sense to stick to a smaller RKmax just because there there is still a 
>band gap: such a calculation is unreliable.
>
>Stefaan
>
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