[QE-users] [Q-users] how to plot the correct band gap for Cu2o material

[Ismail Ibrahim]

On Apr 8, 2019 1:54 PM, "Ismail Ibrahim" <idowuaraba6 at gmail.com> wrote:

Dear colleagues,

I am new into using QE but right now iam carrying out  calculations on the
energy band gap of Cu2O material. I followed some online procedure but i
think am still missing something in my input file. I don't know if my
problem fall within the improper use of Ecut, Ecutrho, pseudo potential,
cell dimension. Iam using QE version 6.0 and sometimes version 5.1 . Please
give some hint on the good way to obtain my band gap for cu2o. attached is
my input file and the band gap obtained

All the best,

Ibrahim Ismail Idowu
A.B.U Zaria Nigeria
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