Dear all
Greetings...
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
Nawzad
Bang gap of RbGeCl3
Moderators: maryam.azizi, bruneval
Bang gap of RbGeCl3
- Attachments
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GWRbGeCl3.out- (73.96 KiB) Downloaded 370 times
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- GWRbGeCl3.in
- (2.07 KiB) Downloaded 382 times