I can't find documentation of LDA+U in the siesta manual. Could you point me in the correct direction?
Thanks! Rob ________________________________ From: Marcos Veríssimo Alves [marcos.verissimo.al...@gmail.com] Sent: Tuesday, June 15, 2010 12:31 PM To: siesta-l@uam.es Subject: Re: [SIESTA-L] Band Gap Help LDA+U could also be of help - and it's implemented in Siesta, as opposed to GW and hybrid functionals - but then U should be chosen carefully, such that the underlying physics comes out reliably. Marcos On Tue, Jun 15, 2010 at 6:27 PM, Nichols A. Romero <narom...@gmail.com<mailto:narom...@gmail.com>> wrote: If your goal is to obtain a more accurate band gap, you will need DFT with hybrid functions and or GW. On Tue, Jun 15, 2010 at 11:18 AM, Koch, Robert J <r...@alfred.edu<mailto:r...@alfred.edu>> wrote: > Hello All, > > I'd greatly appreciate any advice on the following: > > I'm trying to calculate the band gap of TIO2 (Rutile). I have attached my > fdf file, my pseudo .psf files as well as their input .inp files. > > When I run this and use the eig2dos utility to plot density of states, I see > a band gap of about 1.4 eV which is far too low (should be about 3.3 eV). > I'm aware that typically DFT calculations underestimate the band gap, but > this underestimation seems like a little much. Can anyone make any > recemendations as to how to improve my calculation? I'm quite stuck and not > sure how to proceed. > > Thanks in advance! > Rob Koch > -- Nichols A. Romero, Ph.D. Argonne Leadership Computing Facility Argonne, IL 60490 (630) 252-3441 (O) (630) 470-0462 (C)
