hi, for optical properties one does not really have the need to go to such low energies. normally we are interested in the visible range....
i think you are interested in IR and far IR....(maybe microwaves)...for such calculations one has to write another code. s.auluck > Hello fellow SIESTA users, > > I've run some optical calculations, but I'm disappointed that I cannot > scan > low frequencies, it seems less that 0.0001Ry. Is there some way around > this? When I specify an optical energy minimum of less than the above > value, my output file reads 0.0000Ry; and likewise with the gaussian > broadening term. I'd like to model optical properties in the MHz, KHz, > etc. > range, but this doesn't seem possible. I've also tried specifying the > parameters with scientific notation, e.g. 1e-10, but the program crashes > with: > > 3 - MPI_REDUCE : Invalid buffer pointer: Arguments must specify different > buffers (no aliasing)_DIST > > at the command prompt. > > Comments/suggestions appreciated, > > Chris K. Rowan > M.Sc. Candidate > University of Victoria > Canada > ....................................................................... Prof. Sushil Auluck Phone:+91-512-6797092/6148 Department of Physics +91-512-6798177(Home) Indian Institute of Technology Cell :+91-9305548667 Kanpur 208016 (UP) Fax :+91-512-6790914 India E-mail:[email protected] ...............................................:[email protected] http://www.iitk.ac.in/phy/People/phy_facvis.html http://www.iitk.ac.in/phy/New01/profile_SA.html ....................................................................... ~
