Hi, 1, The scripts are available at siesta-l blog. I can send you .fdf files containing the band structure script as i have archive as well.
2, First column shows the number of sampling points, 2nd-4th column: crystalline directions, 5th column rep. the crystalline directions names in a unit cell. Dr Ghous B Narejo, Associate Prof., El Engg, NED University, Karachi, Pak. > Dear Siesta users, > > I am new in using SIESTA. I want to know about Band-structure analysis. > > 1. What are the script that we have to write in fdf file to get the > %20band-structure? > If I am not mistaken (in user's guide Siesta 3.1) we have to set: > - WriteBands true > - BandlinesScale > - Write block Bandlines > - write BandPoints > > Are there anythings we have to write? > > 2. A don't understand about block BandLines and BandPoints, for example, > in > user's giude written: > > %block Bandlines > 1 1.000 1.000 1.000 L > 20 0.000 0.000 0.000 \Gamma > 25 2.000 0.000 0.000 X > 20 2.000 2.000 2.000 \Gamma > %endblock BandLines > > Would you mind to explain me what's the meaning that. I mean what's the > meening in first colom. Colom 2 to 4 I think the cartesian coordinate, is > that right? but can anyone explain more detail about this. > > And so do the BandPoints, I don't understand too about the number that is > written in %block BandPoints. Where is I get that number (for % block > BandLines and %block BandPoints). > > Thank you for your explanation. > > Best Regards > > Yuly Kusumawati > > Laboratory Computational Chemistry-Institute Technology of Bandung (ITB) > Indonesia. > > > > -- > > http://www.its.ac.id >
