Multiwfn forum

NickD

Member

Registered: 2019-01-24

Posts: 16

DOS calculation-denser grid

Hello

I was wondering if there is a way of increasing the number of points used for DOS calculation. For example, on periodic calculations increasing the k-mesh smoothens DOS data. For example see https://www.afs.enea.it/buonocor/graphe … pwscf.html

Thank you,
Nick

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: DOS calculation-denser grid

Multiwfn is only designed for analyzing isolated system, in this case there is no concept of k-point.

If you simply want to increase the number of point (default is 3000) for representing the DOS curve, you can increase "num1Dpoints" parameter in settings.ini file.