---------- 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
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