[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 16:23:50 CEST 2014


 Dear xirainbow,

Thank you very much  for your replay.

In my case.dyn1 file (given bellow), the  omega(1), omega(2) and omega(3)
have same values as -16.572332 [cm-1]. In my plot i got imaginary for only
one mode along gamma to X direction. In case.ph.out file the same only it
is writing as bellow

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

My question is

I want to know among T_1u, G_15 and  G_4- , which is belongs to that
imaginary one?. and This is due to which atom ?.

Here i am giving the case.dyn1 file

Dynamical matrix file

  3    4  2 12.9257258  0.0000000  0.0000000  0.0000000  0.0000000
0.0000000
           1  'X  '    83145.5895442744
           2  'Y  '    43628.1015381455
           3  'Z  '    24592.5885412130
    1    1      0.2500000      0.2500000      0.2500000
    2    1      0.7500000      0.7500000      0.7500000
    3    2      0.0000000      0.0000000      0.5000000
    4    3      0.0000000      0.0000000      0.0000000



  Diagonalizing the dynamical matrix

     q = (    0.000000000   0.000000000   0.000000000 )

 **************************************************************************
     omega( 1) =      -0.496826 [THz] =     -16.572332 [cm-1]
 ( -0.474725  0.000000 -0.149266  0.000000  0.011949  0.000000 )
 ( -0.474725  0.000000 -0.149266  0.000000  0.011949  0.000000 )
 ( -0.478986  0.000000 -0.150606  0.000000  0.012057  0.000000 )
 ( -0.478907  0.000000 -0.150581  0.000000  0.012055  0.000000 )
     omega( 2) =      -0.496826 [THz] =     -16.572332 [cm-1]
 (  0.115254  0.000000 -0.389580  0.000000 -0.287630  0.000000 )
 (  0.115254  0.000000 -0.389580  0.000000 -0.287630  0.000000 )
 (  0.116289  0.000000 -0.393077  0.000000 -0.290211  0.000000 )
 (  0.116269  0.000000 -0.393012  0.000000 -0.290163  0.000000 )
     omega( 3) =      -0.496826 [THz] =     -16.572332 [cm-1]
 ( -0.095601  0.000000  0.271540  0.000000 -0.406095  0.000000 )
 ( -0.095601  0.000000  0.271540  0.000000 -0.406095  0.000000 )
 ( -0.096459  0.000000  0.273977  0.000000 -0.409740  0.000000 )
 ( -0.096443  0.000000  0.273932  0.000000 -0.409672  0.000000 )
     omega( 4) =       3.667733 [THz] =     122.342418 [cm-1]
 ( -0.030936  0.000000  0.147451  0.000000  0.112884  0.000000 )
 ( -0.030936  0.000000  0.147451  0.000000  0.112884  0.000000 )
 (  0.148268  0.000000 -0.706706  0.000000 -0.541030  0.000000 )
 ( -0.055722  0.000000  0.265593  0.000000  0.203329  0.000000 )
     omega( 5) =       3.667733 [THz] =     122.342418 [cm-1]
 ( -0.178977  0.000000 -0.054189  0.000000  0.021734  0.000000 )
 ( -0.178977  0.000000 -0.054189  0.000000  0.021734  0.000000 )
 (  0.857803  0.000000  0.259716  0.000000 -0.104167  0.000000 )
 ( -0.322379  0.000000 -0.097606  0.000000  0.039148  0.000000 )
     omega( 6) =       3.667733 [THz] =     122.342418 [cm-1]
 (  0.049515  0.000000 -0.103746  0.000000  0.149085  0.000000 )
 (  0.049515  0.000000 -0.103746  0.000000  0.149085  0.000000 )
 ( -0.237317  0.000000  0.497237  0.000000 -0.714539  0.000000 )
 (  0.089188  0.000000 -0.186871  0.000000  0.268537  0.000000 )
     omega( 7) =       4.346354 [THz] =     144.978757 [cm-1]
 ( -0.661366  0.000000 -0.216095  0.000000  0.126085  0.000000 )
 (  0.661366  0.000000  0.216095  0.000000 -0.126085  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
     omega( 8) =       4.346354 [THz] =     144.978757 [cm-1]
 (  0.016908  0.000000 -0.394145  0.000000 -0.586825  0.000000 )
 ( -0.016908  0.000000  0.394145  0.000000  0.586825  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
     omega( 9) =       4.346354 [THz] =     144.978757 [cm-1]
 ( -0.249617  0.000000  0.545851  0.000000 -0.373816  0.000000 )
 (  0.249617  0.000000 -0.545851  0.000000  0.373816  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
 (  0.000000  0.000000  0.000000  0.000000  0.000000  0.000000 )
     omega(10) =       7.750968 [THz] =     258.544478 [cm-1]
 (  0.152212  0.000000  0.015908  0.000000 -0.060146  0.000000 )
 (  0.152212  0.000000  0.015908  0.000000 -0.060146  0.000000 )
 ( -0.069108  0.000000 -0.007223  0.000000  0.027308  0.000000 )
 ( -0.897629  0.000000 -0.093813  0.000000  0.354696  0.000000 )
     omega(11) =       7.750968 [THz] =     258.544478 [cm-1]
 ( -0.060461  0.000000  0.075301  0.000000 -0.133092  0.000000 )
 ( -0.060461  0.000000  0.075301  0.000000 -0.133092  0.000000 )
 (  0.027451  0.000000 -0.034188  0.000000  0.060427  0.000000 )
 (  0.356551  0.000000 -0.444063  0.000000  0.784874  0.000000 )
     omega(12) =       7.750968 [THz] =     258.544478 [cm-1]
 ( -0.014667  0.000000 -0.145314  0.000000 -0.075552  0.000000 )
 ( -0.014667  0.000000 -0.145314  0.000000 -0.075552  0.000000 )
 (  0.006659  0.000000  0.065976  0.000000  0.034302  0.000000 )
 (  0.086496  0.000000  0.856945  0.000000  0.445546  0.000000 )
 **************************************************************************
Thank you.



On Tue, Apr 1, 2014 at 7:28 PM, xirainbow <nkxirainbow at gmail.com> wrote:

> 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.
> >> >
> >> >
> >> >
> >> > _______________________________________________
> >> > Pw_forum mailing list
> >> > Pw_forum at pwscf.org
> >> > http://pwscf.org/mailman/listinfo/pw_forum
> >>
> >>
> >>
> >> --
> >> ____________________________________
> >> Hui Wang
> >> School of physics, Henan University of Science and Technology, Henan,
> >> China
> >> _______________________________________________
> >> Pw_forum mailing list
> >> Pw_forum at pwscf.org
> >> http://pwscf.org/mailman/listinfo/pw_forum
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> ____________________________________
> Hui Wang
> School of physics, Henan University of Science and Technology, Henan, China
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
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