Author Topic: Density of States error  (Read 863 times)

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Offline Ruhani

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Density of States error
« on: April 13, 2023, 14:40 »
Hi all, I have such an error that, for Al2O3 band gap energy and DOS results are totally different (see attachments), what can be a problem?

Thanks in advance

Regards
Ruhani

Offline Ruhani

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Re: Density of States error
« Reply #1 on: April 16, 2023, 01:32 »
it should be played with k-point in the "DensityofState" in the Script section, do not leave the "default" one. k-point settings can be different with the "Main" menu in the "LCAO calculator" and in the "DensityofStates" section separately.

Offline Anders Blom

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Re: Density of States error
« Reply #2 on: April 25, 2023, 22:28 »
Also I recommend to not use the DensityOfStates class, but the ProjectedDensityOfStates, which has more features and better performance