[QE-users] Hi

[Lorenzo Paulatto]

Dear Yasmin,
the HOMO and LUMO states are printed on output by pw.x when you do an 
scf, nscf or bands calculation. But you must include more that the 
minimum number of bands (n_electrons/2).

Then, to more specifically answer you question, you have to compute the 
difference of the two values.

hth

On 3/28/19 6:09 PM, yasmin kani wrote:
> I don't know how to calculate band gap from the outputs of band calculation
> 
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-- 
Lorenzo Paulatto - Paris