[QE-users] Regarding query on DOS/Bands calculation

[Giovanni Cantele]

You can do it in principle, provided that the grid you use is sufficiently
dense. Generally speaking, 10x10x10 might be definitely converged for the
scf calculation but less for optical calculations, for example.
What is less understandable is why you would do that, because especially if
you use dense grids, the calculation would last more to much more than the
scf with a small (but fully converged!) grid followed by an nscf with the
denser grid.

Giovanni
-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it <giovanni.cantele at spin.cnr.it>
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: https://sites.google.com/view/giovanni-cantele/home


Il giorno mar 24 set 2024 alle ore 17:44 BINOY CHANDRA DEY via users <
users at lists.quantum-espresso.org> ha scritto:

> Can I do DOS/Bands/Optical calculation directly after scf calculation if I
> choose dense grid like 10×10×10 or it is mandatory to do the nscf and then
> go for DOS/bands/optical?...Pls reply.
>
>
>
> BINOY
>
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