Hi Paolo, In such cases, is there a guideline how we should set the nbnd value to calculate the berry phase?
Should I change the pseudopotential instead to ensure that there will be even number of electrons? Rgds, freda -----Original Message----- From: pw_forum-bounces at pwscf.org [mailto:[email protected]] On Behalf Of Paolo Giannozzi Sent: Wednesday, June 30, 2010 4:09 PM To: PWSCF Forum Subject: Re: [Pw_forum] How to set nbnd value for berry phase calculations? Lim Chiang Huay, Freda wrote: > and from the pseudopotentials, there should be 41 electrons in a cell. > From the manual nbnd = nelect/2. this is true for insulators without spin polarization. If you have an odd number of electrons, your system cannot be an insulator (and it should be treated as spin polarized) P. -- Paolo Giannozzi, Democritos and University of Udine, Italy _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum This email is confidential and may be privileged. If you are not the intended recipient, please delete it and notify us immediately. Please do not copy or use it for any purpose, or disclose its contents to any other person. Thank you.
