[Pw_forum] nqx in HSE

[Paolo Giannozzi]

On Nov 23, 2012, at 22:22 , Amin Torabi wrote:

> using nqx1=nqx2=nqx3=1,  I found the bandgap to be 3.66 eV, which  
> is comparable
> to others (PRL 102, 226401 (2009); however, by using nqx1=nqx2=3  
> and nqx3=2,
> the bandgap is reduced to 3.24ev.
>
> Does denser auxiliary mesh not mean an improved calculation?

it should, but "improved calculations" doesn't always translate into
"improved agreement with experiments"

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222