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#1 2020-05-11 01:32:33
- 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
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#2 2020-05-11 06:57:38
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.
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