On 08/02/18 12:39, Madhurya Chandel wrote:
> I have a doubt that during calculation of DOS and PDOS of any system do
> we have to specify the Emax and Emin.
> Like in VASAP we don't have to specify the range of Emax and Emin.
> If it is required how to fix it?
> What are points we have to consider?
> Second thing The band structure calculation. We have to do it stepwise
> like the first optimization then DOS then PDOS and then band structure
> Or After optimization, we can directly calculate the band structure?
DOS and PDOS are computed from the set of k-points that were saved on
disk during the previous SCF or NSCF/BANDS calculation.If these points
do not provide a good sampling of the Brillouin zone, the DOS will not
be accurate, this would be the case if you did a BANDS calculation
> With Regards
> *Madhurya Chandel*
> *Research Scholar
> *Department of Chemistry
> *BITS PILANI, GOA campus
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Lorenzo Paulatto - Paris
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