DOS energy interval

Total energy, geometry optimization, DFT+U, spin....

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Nahasamapetilah
Posts: 6
Joined: Tue Apr 17, 2018 2:05 pm

DOS energy interval

Post by Nahasamapetilah » Tue May 15, 2018 3:58 pm

Dear all,

I am trying to make some DOS and projected DOS calculations. I checked my outputs and I observed that the curves are not smooth. The DOS is computed every 0.001 Hartree. Does anyone know how to choose this interval for which the DOS is computed. I have not found any input variable that allows me to do that.

Thank you very much.

Nahasamapetilah

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gmatteo
Posts: 291
Joined: Sun Aug 16, 2009 5:40 pm

Re: DOS energy interval

Post by gmatteo » Tue May 15, 2018 5:34 pm

https://docs.abinit.org/variables/gstate/#dosdeltae

See also https://docs.abinit.org/variables/files/#prtdos
for the option selecting the gaussian/tetrahedron method,

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