Multiwfn forum / DOS calculation-denser grid

Re: DOS calculation-denser grid

dummy@example.com (sobereva) — Mon, 11 May 2020 06:57:38 +0000

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.

DOS calculation-denser grid

dummy@example.com (NickD) — Mon, 11 May 2020 01:32:33 +0000

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