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] <mailto:[email protected]> > Le 8 mai 2020 à 13:10, Neelam Swarnkar <[email protected]> a écrit : > > > ---------- Forwarded message --------- > From: Paolo Giannozzi <[email protected] <mailto:[email protected]>> > Date: Fri, May 8, 2020, 2:23 PM > Subject: Re: Problem in band gap calculation > To: Neelam Swarnkar <[email protected] > <mailto:[email protected]>> > > > Please write to the mailing list, not to me > > On Fri, May 8, 2020 at 10:24 AM Neelam Swarnkar <[email protected] > <mailto:[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] > <mailto:[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] > <mailto:[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
smime.p7s
Description: S/MIME cryptographic signature
_______________________________________________ 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
