Hi
I don't know of any other implementation. COncerning the overkill: the idea is to converge the calculations with a reasonable k grid, and then re-run it for one single SCF step (and of course one single MD step) with many more k points for the DOS Emilio Nichols A. Romero wrote:
Hi, For structures such as bulk diamond, one has to go to a very dense kpt mesh (like over 100x100x100) to get a really smooth DOS plot with simple gaussian smearing. The way SIESTA is setup right now, this ends up being the same kpt mesh used in the SCF calculation which is really over kill. Planewave codes typically use the tetrahedron method for generating the DOS plot. Has anyone on the list implementing something for getting very accurate DOS plot from SIESTA? Thanks, -- Nichols A. Romero 4-133 ESB, MC 704 508 East Michigan Avenue 1110 West Green Street Apartment 12 Urbana, IL 61801-3080 Urbana, IL 61801-5176 (217) 333-6108 (217) 417-5210
-- Emilio Artacho Department of Earth Sciences, University of Cambridge Downing Street, Cambridge CB2 3EQ, UK Tel. (+44/0) 1223 333480, Fax (+44/0) 1223 333450 [EMAIL PROTECTED], http://www.esc.cam.ac.uk/~emilio
