hi I did work with siesta 2.0.2 and I can explain about block band line for you. in write this block the band line scale is important too. Int he block of band lines in fact we tell system to calculate the band structure in what path. and this path shown in the reciplical area and with reciplical vectors. For example we want to calculate the band structure of a material in a special path we can define this path for siesta by giving the points which showes this path in block bandlines pluse band line scale and get the results. and we calculate the numbers which state in block band line is some things diffrent. if you want I can explain about that in another e-mail. because I don`t know if any body explain about obtaining those numbers for you or not. Hope I could help you and sorry that I c hecked my siesta e-mails after so long time and saw this e-mails o late.
________________________________ From: Dr. Ghous Bakhsh Narejo <[email protected]> To: [email protected] Sent: Tuesday, February 14, 2012 6:29 PM Subject: Re: [SIESTA-L] Band-Structure Analysis 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 >
