[Pw_forum] TR: The LDA-1/2 method for an unknown band gap material!!!!
benyahia-nezha at hotmail.fr
Tue Feb 20 18:02:24 CET 2018
De : BENYAHIA NEZHA
Envoyé : samedi 17 février 2018 18:29
À : pw_forum at pwscf.org
Objet : The LDA-1/2 method for an unknown band gap material!!!!
Dear quantum espresso developers,
I want to calculate the band structure of N doped GaP compound in the wurtzite structure, using the quantum espresso with LDA-1/2 method, however the experimental band gap of N doped GaP compound is unknown, then i cant know if the band gap was corrected or not after generating the pseudo. The other issue is the choice of rcutv, how do i choose it for GaP-N material?
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