Hi Ricardo, thanks for your help.
Juliana Morbec ________________________________ De: Ricardo Faccio <rfac...@fq.edu.uy> Para: SIESTA-L@listserv.uam.es Enviadas: Domingo, 25 de Janeiro de 2009 15:55:12 Assunto: Re: [SIESTA-L] Res: [SIESTA-L] Spin-polarized band structure Dear juliana One thing is: perform a spin-polarized calculation and another thing is: obtain a band stricture for particular path across brillouin zone. For the first case is necesarily the SpinPolarized flag, as you mentioned. But in order to obtain the band structure you need to set another flag: %block BandLines (see userguide). Then with the help of the veiga's program you'll be able to process the raw case.bands file obtained by siesta and get the band structure for up and dn channels separately. Best regards Ricardo -------------------------------------------- Dr. Ricardo Faccio Prof. Adj. de Física Av. Gral. Flores 2124. CC 1157. CP 11800. Phone: + 598 2 924 9859 Fax: + 598 2 924 1906 Web: http://cryssmat.fq.edu.uy/ricardo/ricardo.htm --------------------------------------------- El 25/01/2009, a las 14:10, Juliana Morbec <jmor...@yahoo.com.br> escribió: Hi Roberto, thanks for your help. But, can I obtain spin-polarized band structure just using SpinPolarized True in file.fdf or I have to use another flags? Thanks in advance, Juliana Morbec ________________________________ De: Roberto Veiga <roberto.ve...@ymail.com> Para: SIESTA-L@listserv.uam.es Enviadas: Domingo, 25 de Janeiro de 2009 8:57:04 Assunto: Re: [SIESTA-L] Spin-polarized band structure Hi, Juliana, you can find attached a slightly modified version of the program gnubands. It generates two files, bands-up.dat and bands-down.dat. Best regards, Roberto ________________________________ From: Juliana Morbec <jmor...@yahoo.com.br> To: SIESTA-L@listserv.uam.es Sent: Sunday, January 25, 2009 2:13:09 AM Subject: [SIESTA-L] Spin-polarized band structure Dear SIESTA users. I need to do the spin-polarized band structure of a material. Please, how could I obtain bands of spin-up channel? I guess that I have to use FixSpin True TotalSpin 0.5 but I don't know if this is correct. And if I want to obtain bands of spin-down channel? Regards, Juliana Morbec ________________________________ Veja quais são os assuntos do momento no Yahoo! + Buscados: Top 10 - Celebridades - Música - Esportes ________________________________ Veja quais são os assuntos do momento no Yahoo! + Buscados: Top 10 - Celebridades - Música - Esportes Veja quais são os assuntos do momento no Yahoo! +Buscados http://br.maisbuscados.yahoo.com
