Hi Masa, I think SOC can only make changes for the heavy atoms. So, for GaAs systems, it's right there is no difference.
Cheers, Yun On Thu, Mar 13, 2014 at 12:43 PM, "Masakatsu ITO(??)" <m-ito at aist.go.jp>wrote: > Dear all, > > I'm trying to calculate GaAs band structure with > spin orbit coupling (SOC), but am sorry that I'm > relatively a novice about density functional theory. > I still don't get the right band structure of GaAs. > Could you please help me correct my mistakes? > > The problem is that SOC didn't make difference > in the band structure plot of GaAs. As you see > in the attached ps files, "gaas_bands.ps" with SOC is > quite the same to the band structure plot without SOC. > > I plotted those bands along L - Gamma - X path and > guess that the Fermi level is around 7.0 eV. > I did this band calculation using the attached input files > like the following. > > $ pw.x < gaas.scf.david.in > gaas.scf.david.out > $ pw.x < gaas.bands.david.in > gaas.bands.david.out > $ bands.x < gaas.post.bands.in > gaas.post.bands.out > $ plotband.x < gaas.plotband.in > gaas.plotband.out > > Probably I miss some important parameters to > deal with SOC, but I cannot figure it out from > the documents in the network. So I'd be grateful > if you tell me about my possible mistakes or > give me any advice. > > with my best regards, > Masa > > Masakatsu ITO > > Green Nanoelectronics Collaborative Research Center > National Institute of Advanced Industrial Science and Technology > (AIST) > > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Yun Wang Research Fellow Centre for Clean Environment and Energy Griffith School of Environment Gold Coast Campus, Griffith University QLD 4222, Australia Tel:(61-7) 5552 8456 Fax:(61-7) 5552 8067 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140313/1832d1c0/attachment.html
