Dear All, I am still not very clear about the kband setting for larger system calculation. If I use 3X3X2 supercell to calculate VBM or CBM of ZnO:H(H substitues one O site) and plot their isosurface using Xcrysden, in this system, electron number(ne) is 643, the k_points is 12, and the nspin value should be 2, so set kband=ne/2+1 and kband=ne/2-1 for pp.x input files? besides, How does kpoint be set for pp.x input file?
Thanks in advance. Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. From: [email protected] Date: Wed, 25 Jul 2012 10:03:20 -0300 To: pw_forum at pwscf.org Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface Dear Giuseppe, Your are right, I am a physicist! Also, I completely forgot about the O2 fundamental state. Thank you for reply and for your correction! :-) Best regards all, Filipe On Wed, Jul 25, 2012 at 8:42 AM, Franklin Zhan <zhanhit at hotmail.com> wrote: Many thanks to you guys. I learned a lot today. Best regards, Franklin Zhan Ph.D student School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore. > Date: Wed, 25 Jul 2012 13:15:01 +0200 > From: carlo.nervi at unito.it > To: pw_forum at pwscf.org > Subject: Re: [Pw_forum] how to calculate and plot HOMO or LUMO isosurface > > Il 25/07/2012 12.41, Franklin Zhan ha scritto: > > ...However, O2 molecule is not magnetic material, thus I do not > > know why we need to take the spin polarization into consideration. > > You have to review some chemistry... > Try to have a look here: > > http://www.youtube.com/watch?v=Isd9IEnR4bw > > Carlo Nervi > > -- > ------------------------------------------------------------ > Prof. Carlo Nervi carlo.nervi at unito.it Tel! :+39 0116707507/8 > Fax: +39 0116707855 - Dipartimento di Chimica, via > P. Giuria 7, 10125 Torino, Italy. http://lem.ch.unito.it/ > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -- _________________________________________ Filipe Camargo Dalmatti Alves Lima PhD Student University of S?o Paulo, Physics Institute, Materials Physics Department, Nanomol Group, Brazil. Phones: (11) 3091-6881 (USP) (11) 8249-4628 (TIM) _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120725/6f219939/attachment.htm
