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?
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
