Bang gap of RbGeCl3

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Bang gap of RbGeCl3

Post by new_986 » Sun Jun 28, 2020 10:45 am

Dear all
I am trying to calculate band gap of cubic perovskite RbGeCl3, attached is my inputs and outputs.
The value of the band gap changes with the change of the number of bands used in the computation of Eigen functions and Eigen values (dataset 2),
How I know what the correct number of bands

any help please?

Thanks in advance
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