[Pw_forum] Reg: How to know the mode name and due to which atom it is happening?
Paolo Giannozzi
paolo.giannozzi at uniud.it
Tue Apr 1 19:00:35 CEST 2014
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
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>
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--
Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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