[Pw_forum] Emax and Emin for DOS and PDOS calculation

[Lorenzo Paulatto]

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?

http://www.quantum-espresso.org/wp-content/uploads/Doc/INPUT_DOS.html

> 
> Second thing The band structure calculation. We have to do it stepwise 
> like the first optimization then DOS then PDOS and then band structure 
> calculation.
> 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

kind regards


> 
> With Regards
> 
> *Madhurya Chandel*
> 
> *Research Scholar
> *
> *Department of Chemistry
> *
> *BITS PILANI, GOA campus
> *
> 
> *+91-7507546773*
> 
> 
> 
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-- 
Lorenzo Paulatto - Paris