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

Peram sreenivasa reddy peramsreenivas at gmail.com
Wed Apr 2 05:20:25 CEST 2014


Dear Paolo Giannozzi Sir,

Thank you very much for your reply. I will look in to this and get back to
you.

Thank you.



On Tue, Apr 1, 2014 at 10:30 PM, Paolo Giannozzi
<paolo.giannozzi at uniud.it>wrote:

> Look at the displacement patterns: they correspond to
> rigid translations of all atoms. T_1u, G_15, G_4-, are
> symmetry labels (G stands for Gamma) for threefold
> degenerate odd-parity (u, -) irreducible representation
> of cubic groups.
>
> P.
>
> On Tue, 2014-04-01 at 19:53 +0530, Peram sreenivasa reddy wrote:
> >  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
> >
> >
> >
> >
> >
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
> --
> Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
> Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
> Phone +39-0432-558216, fax +39-0432-558222
>
> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://pwscf.org/mailman/listinfo/pw_forum
>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140402/a3b0122a/attachment.html>


More information about the users mailing list