thanks for reply.. On Fri, May 8, 2020 at 5:27 PM pboulet <[email protected]> wrote:
> Dear Neelam, > > The result you got is not related to the pseudopotential but to the > functional you used or to the structure. > > We calculated some properties of Zn(1-x)Cd(x)Sb some years ago (FYI: > CALPHAD: Computer Coupling of Phase Diagrams and Thermochemistry 35 (2011) > 639–642). > > We got a band gap of about 0.18 eV with PBE and NC-PSP. First: are you > sure your structure is the good one? You should have a small band gap > around 0.2 eV… > > I guess that, in the works you are referring to, the people were using a > different strategy to get a higher band gap: DFT+U? Hybrid functional? > TBm-BJ potential? > > Best, > Pascal > > Pascal Boulet > — > *Professor in computational materials - DEPARTMENT OF CHEMISTRY* > University of Aix-Marseille - Avenue Escadrille Normandie Niemen - > F-13013 Marseille - FRANCE > Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 > Email : [email protected] > > > > > Le 8 mai 2020 à 13:10, Neelam Swarnkar <[email protected]> a > écrit : > > > ---------- Forwarded message --------- > From: Paolo Giannozzi <[email protected]> > Date: Fri, May 8, 2020, 2:23 PM > Subject: Re: Problem in band gap calculation > To: Neelam Swarnkar <[email protected]> > > > Please write to the mailing list, not to me > > On Fri, May 8, 2020 at 10:24 AM Neelam Swarnkar < > [email protected]> wrote: > >> Dear Owner >> >> I am new in Quantum espresso calculation, I want to calculate band gap of >> semiconductor type of material ZnSb , but by using PAW PBE pseudopotential >> file, i am getting the band gap like a metal material mean band gap >> overlapped. >> >> So i think , i have taken wrong pseudopotential. >> >> many other author reported the band gap of ZnSb=0.72 eV or in other paper >> it is =0.53 to 0.61eV >> >> so, please suggest me, what type of pseudopotential have to choose for >> semiconductor band gap calculation. >> >> Regards >> >> Neelam Swarnkar >> Phd scholar >> >> >> On Fri, May 8, 2020, 1:37 PM Paolo Giannozzi <[email protected]> >> wrote: >> >>> I have already answered and you ignored my message: DO NOT SEND LARGE >>> ATTACHMENTS, IN PARTICULAR DO NOT SEND PAPERS. >>> >>> On Fri, May 8, 2020 at 9:53 AM Neelam Swarnkar < >>> [email protected]> wrote: >>> >>>> Dear owner >>>> >>>> Please , permit me to send mail in this group. >>>> >>> >>> >>> -- >>> Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, >>> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy >>> Phone +39-0432-558216, fax +39-0432-558222 >>> >>> > > -- > Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, > Univ. Udine, via delle Scienze 208, 33100 Udine, Italy > Phone +39-0432-558216, fax +39-0432-558222 > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > > > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) > users mailing list [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users
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