On Tue, 18 Jul 2006, bipul rakshit wrote: | hello siesta user, | | i am facing a problem in using Vibra for PtN calculations. | i got frequencies at gamma point 0.0032 0.0488 0.0540 526.0463 526.0609 526.0764 | | it is correct?????
Three acoustic frequencies are close enough to zero; that's OK. Three others are almost equal, that is also a good sign. As for the value you obtain (how good it is), check the literature... | but when i construct a supercell = 1 in all the three direction. and when i run the siesta command, then it says " fail to converge, eigen value problem" | | what can i do??? plz help me with this regard... Try so set Diag.DivideAndConquer to F as has been discussed many times in the list Hope this helps, Andrei Postnikov +-- Dr. Andrei Postnikov ---- Tel. +33-387315873 ----- mobile +33-666784053 ---+ | Paul Verlaine University - Institute de Physique Electronique et Chimie, | | Laboratoire de Physique des Milieux Denses, 1 Bd Arago, F-57078 Metz, France | +-- [EMAIL PROTECTED] ------------ http://www.home.uni-osnabrueck.de/apostnik/ --+
