How to obtain the band gaps of CuO and Cu(OH)2 using scf calculation in Quantum espresso? We can calculation the band gap using the output file of scf calculation (The difference of Highest and Lowest occupied levels). But it's unable to get scf calculation for CuO and Cu(OH)2 for the band gaps. Fermi-Energy can be calculated by scf meth, but the band gap isn't possible.
I have attached input file of Cu(OH)2.
Thanks.
Mohammad Afkani
Dear Manoj Wijesingha,
Would you please explain what you mean by "it's unable to get SCF calculation"?
When the SCF is done, bands.x can calculate the band structure and its Gap.
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