Hello When I try Vibra( siesta-3.0-rc2/Util/Vibra/Examples/Si2 )to calculated the phDOS of Si using the phdos utility, I get the following message. How to fix this error. Specify SystemLabel of .XV file: si2 1 different types found in the XV file: 2 atoms of type 1 Specify SystemLabel of .vectors file: si2 Error reading Eigenvector line, last iev= Mic
--- On Wed, 5/31/06, Andrei Postnikov <[email protected]> wrote: From: Andrei Postnikov <[email protected]> Subject: Re: [SIESTA-L] Phonon DOS To: [email protected] Date: Wednesday, May 31, 2006, 2:46 AM On Wed, 31 May 2006, Sharat Chandra wrote: | Hi | Can any one please tell me how to calculate the phonon DOS using Vibra | module? Has any one developed a code for carrying out the calculation? Hallo Sharat: yes I have a tool to calculate (local) phonon DOS, however it is of limited usefulness: it assumes a single q-point in a presumable large supercell, and smears out the peaks at frequencies (and with weights) as provided by the "vibrator". Please find enclosed the source code and README. Best regards, Andrei +-- 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/ --+
