QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Ruhani on April 13, 2023, 14:40

Title: Density of States error
Post by: Ruhani 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

Title: Re: Density of States error
Post by: Ruhani 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.

Title: Re: Density of States error
Post by: Anders Blom 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