Re: [SIESTA-L] PDOS

2009-01-25 Thread Nguyen Ngoc Ha
Nguyen, Ngoc Ha Hanoi National University of Education Faculty of Chemistry Department of Physical Chemistry Tel: Office: 04/8330842 Home: 04/7891674 Mobile: 0989133436 --- On Mon, 1/26/09, Ian Shuttleworth wrote: From: Ian Shuttleworth Subject: [SIESTA-L] PDOS To: SIESTA-L@listserv.uam.es Da

[SIESTA-L] Res: [SIESTA-L] Res: [SIESTA-L] Spin-polarized band structure

2009-01-25 Thread Juliana Morbec
Hi Ricardo, thanks for your help. Juliana Morbec De: Ricardo Faccio 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

Re: [SIESTA-L] Res: [SIESTA-L] Spin-polarized band structure

2009-01-25 Thread Ricardo Faccio
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 anot

[SIESTA-L] Res: [SIESTA-L] Spin-polarized band structure

2009-01-25 Thread Juliana Morbec
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 Para: SIESTA-L@listserv.uam.

Re: [SIESTA-L] Spin-polarized band structure

2009-01-25 Thread Roberto Veiga
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 To: siest...@listserv.uam..es Sent: Sunday, January 25, 2009 2:13:09 A