[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?

[xirainbow]

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 direction.
> 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 which
> 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