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* > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Lorenzo Paulatto - Paris _______________________________________________ Pw_forum mailing list Pw_forum@pwscf.org http://pwscf.org/mailman/listinfo/pw_forum