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

[xirainbow]

Dear
In my calculation, the end of the *.dyn1 file looks like the following content:

"     Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 )

 **************************************************************************
     omega( 1) =       XX [THz] =      XX [cm-1]
 (  0.142825  0.000000  0.142825  0.000000  0.323621  0.000000 )
 ( -0.142825  0.000000 -0.142825  0.000000  0.323621  0.000000 )
 ( -0.142825  0.000000  0.142825  0.000000  0.323621  0.000000 )
 (  0.142825  0.000000 -0.142825  0.000000  0.323621  0.000000 )
     omega( 2) =       XX [THz] =      XX [cm-1]
 ( -0.226720  0.000000  0.264038  0.000000 -0.002735  0.000000 )
 ( -0.226720  0.000000  0.264038  0.000000  0.002735  0.000000 )
 ( -0.269604  0.000000  0.301664  0.000000 -0.041874  0.000000 )
 ( -0.269604  0.000000  0.301664  0.000000  0.041874  0.000000 )

..................................."

On Tue, Apr 1, 2014 at 7:49 PM, Peram sreenivasa reddy
<peramsreenivas at gmail.com> wrote:
> Dear xirainbow,
>
> Thank you very much for your replay.
>
> In that case.dyn1 file also it is giving same only as in the case.ph.out
> file.
>
> Please give me more clarification.
>
> Thanking you.
>
>
> 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
>> > 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
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>
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>
>
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-- 
____________________________________
Hui Wang
School of physics, Henan University of Science and Technology, Henan, China