[QE-users] Doubt regarding the k - points between scf and nscf

[pboulet]

Hello, 

You can of course enlarge the number of k-points. But the grid size depends on what application you are targeting and it depends also on the size and type (metal/semiconductor/insulator) of your system. For band structure you can use 8x8x8 for Si. For a metal you will need a large grid. For optical or transport calculations you will need maybe 40x40x40, etc. You have to make tests to see how the properties are converging.

HTH
Best,

Pascal Boulet
—
Professor in computational materials chemistry - DEPARTMENT OF CHEMISTRY
University of Aix-Marseille - Avenue Escadrille Normandie Niemen - F-13013 Marseille - FRANCE
Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50
Email : pascal.boulet at univ-amu.fr <mailto:pascal.boulet at univ-amu.fr>









> Le 10 janv. 2021 à 03:45, singaravelan T R <trsingaravelan27 at gmail.com> a écrit :
> 
> Dear all,
> I asking this for third time any one please reply
> 
> Qn: If I perform k-point optimisation of silicon and obtained 4×4×4 is the best k point value. (Converged value)
> After running scf calculation, if I am doing ' nscf  ', should I double the k points for nscf. ?
> 
> Eg: For scf if I have k-point as 4×4×4
>        Then in case of 'nscf' the k -point should be 8×8×8.
> Is it correct or wrong or when I can double the k ?point.
> With thanks
> Singaravelan T R
> 
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