[Pw_forum] TR: The LDA-1/2 method for an unknown band gap material!!!!

[BENYAHIA NEZHA]

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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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