Hi, I don't think that the knowledge of your system's space group will be of any use to SIESTA, since it performs grid integration, and the grid has (by default) only the symmetry of the Bravais lattice. You can use the Kgrid.Sampling block to partially correct for that, but even this is not automated. So the best thing to do would be to use some program that can produce the inital symmetric structure based on the space group, and then transfer it to the .fdf file.
2007/1/18, Saswata Bhattacharya <[EMAIL PROTECTED]>:
dear friend, i have a typical problem where i know the sapce group of the compound,i know a,b,c and its co-ordinate..i want to calculate this in a big cell..in LMTO when i give this co-ordinate it automatically generates the other symmetric points in the cell with high symmetric points..now can i do the same with SIESTA?and also how can i implement space group of a compound in .fdf file of SIESTA?plz reply with regards, Saswata ------------------------------ Here's a new way to find what you're looking for - Yahoo! Answers<http://us.rd.yahoo.com/mail/in/yanswers/*http://in.answers.yahoo.com/>
