[SIESTA-L] Help: About gen-basis in siesta-2.0

Dear siesta developer: Please forgive me for a dumb question since I just started using siesta. I have difficulty understanding how basis is defined in siesta. For example, in the manual, section 7.3 -- User.Basis (logical)

Re: [SIESTA-L] Help: About gen-basis in siesta-2.0

Thanks a lot for the help. On Mon, 22 Jan 2007, Oleksandr Voznyy wrote: > > However, it seems that I have > > difficulty finding a systematic way of optimization > > The general idea is described in the main SIESTA paper > > The Siesta method for ab initio order-N materials simulation > José M

Re: [SIESTA-L] Help: About gen-basis in siesta-2.0

> However, it seems that I have difficulty finding a systematic way of optimization The general idea is described in the main SIESTA paper The Siesta method for ab initio order-N materials simulation José M. Soler, Emilio Artacho, Julian D. Gale, Alberto García, Javier Junquera, Pablo Ordejón

Re: [SIESTA-L] Help: About gen-basis in siesta-2.0

Dear siesta developer or collegues: First, thanks for previous help. I understand one of the best feature that SIESTA provides is the numerical basis set that can be optimized by users. However, it seems that I have difficulty finding a systematic way of optimization, or maybe I missed this in

Re: [SIESTA-L] Help: About gen-basis in siesta-2.0

Dear Anglada: Thanks a lot for the help. I think I begin to understand how it goes. On Thu, 18 Jan 2007, Eduardo Anglada wrote: > Dear You Lin, > > Siesta reads the pseudopotential in semilocal form and computes the > non-local > projectors (Kleiman-Bylander), so if you specify use.basis true

Re: [SIESTA-L] Help: About gen-basis in siesta-2.0

Dear You Lin, Siesta reads the pseudopotential in semilocal form and computes the non-local projectors (Kleiman-Bylander), so if you specify use.basis true then siesta reads from the files all the information it needs. If you have just started using siesta I recommend the standard procedu