Re: [Wien] GaP wurtzite

e: > > Date: Wed, 25 May 2016 15:13:40 >> From: Luis Ogando <lcoda...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> >>

Re: [Wien] GaP wurtzite

:13, Luis Ogando wrote: > > Date: Wed, 25 May 2016 15:13:40 >> From: Luis Ogando <lcoda...@gmail.com> >> Reply-To: A Mailing list for WIEN2k users < >> wien@zeus.theochem.tuwien.ac.at> >> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac

Re: [Wien] GaP wurtzite

ote: Date: Wed, 25 May 2016 15:13:40 From: Luis Ogando <lcoda...@gmail.com> Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> Subject: [Wien] GaP wurtzite Dear Wien2k community,  

[Wien] GaP wurtzite

Dear Wien2k community, I have calculated the band structure of GaP in the wurtzite phase with PBE and LDA. After the cell optimization with the correspondent XC potential, I got a direct gap structure with underestimated gap value. The direct gap result is the expected one (