[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
Peram sreenivasa reddy
peramsreenivas at gmail.com
Tue Apr 1 13:49:37 CEST 2014
Thank you very much for your replay.
In that case.dyn1 file also it is giving same only as in the case.ph.out
Please give me more clarification.
On Tue, Apr 1, 2014 at 3:15 PM, xirainbow <nkxirainbow at gmail.com> wrote:
> You can find the answer at the end of *.dyn* files.
> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy
> <peramsreenivas at gmail.com> wrote:
> > Dear Pwscf,
> > In my phonon calculations i got one imaginary mode in gamma to X
> > I want to know which mode it is? and due to which atom it is happening?
> > I checked the case.ph.out file. In this file it is given like below.
> > Mode symmetry, O_h (m-3m) point group:
> > omega( 1 - 3) = -16.6 [cm-1] --> T_1u G_15 G_4- I
> > omega( 4 - 6) = 122.3 [cm-1] --> T_1u G_15 G_4- I
> > omega( 7 - 9) = 145.0 [cm-1] --> T_2g G_25' G_5+ R
> > omega( 10 - 12) = 258.5 [cm-1] --> T_1u G_15 G_4- I
> > Here i am attaching the case.agr file
> > Here all acoustic modes are given with same frequency. How can know that
> > particular mode name.
> > My system is X2YZ type. How can i know this imaginary mode is due to
> > atom. I plotted partial phonon density of states also. But all atoms are
> > giving same contribution in this acoustic mode region.
> > Thank you in advance.
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> Hui Wang
> School of physics, Henan University of Science and Technology, Henan, China
> Pw_forum mailing list
> Pw_forum at pwscf.org
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