On Apr 8, 2019 1:54 PM, "Ismail Ibrahim" <[email protected]> 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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