Yes, it has the following data. k = 0.000000 0.000000 0.000000 Eigenvector = 1 Frequency = -0.000008 Eigenmode (real part) -0.1174E-01 -0.4124E-01 -0.7058E+00 -0.1174E-01 -0.4124E-01 -0.7058E+00 Eigenmode (imaginary part) 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 Eigenvector = 2 Frequency = -0.000003 Eigenmode (real part) -0.3758E+00 -0.5975E+00 0.4117E-01 -0.3758E+00 -0.5975E+00 0.4117E-01 Eigenmode (imaginary part) 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 Eigenvector = 3 Frequency = 0.000007 Eigenmode (real part) -0.5988E+00 0.3758E+00 -0.1200E-01 -0.5988E+00 0.3758E+00 -0.1200E-01 Eigenmode (imaginary part) 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 Eigenvector = 4 Frequency = 584.284901 Eigenmode (real part) 0.3974E+00 0.4288E+00 0.3977E+00 -0.3974E+00 -0.4288E+00 -0.3977E+00 Eigenmode (imaginary part) 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 Eigenvector = 5 Frequency = 584.494697 Eigenmode (real part) -0.4991E+00 -0.2146E-02 0.5009E+00 0.4991E+00 0.2146E-02 -0.5009E+00 Eigenmode (imaginary part) 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 Eigenvector = 6 Frequency = 584.518650 Eigenmode (real part) -0.3050E+00 0.5622E+00 -0.3015E+00 0.3050E+00 -0.5622E+00 0.3015E+00 Eigenmode (imaginary part) 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
--- On Tue, 5/1/12, [email protected] <[email protected]> wrote: From: [email protected] <[email protected]> Subject: Re: [SIESTA-L] Phonon DOS To: [email protected] Date: Tuesday, May 1, 2012, 1:10 PM Dear Mic, without you having provided anything of your files, I can only recommend you to look into your .vectors file - whether it is not empty, contains the data for 6 modes, etc. Best regards Andrei Postnikov > 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/ --+
