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 band-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
