<div dir="ltr"><div><div>Dear Paolo Giannozzi Sir,<br><br></div>Thank you very much for your reply. I will look in to this and get back to you.<br><br></div>Thank you.<br><div><div><h3 class=""><span name="Paolo Giannozzi" class=""><br>
</span></h3></div></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Tue, Apr 1, 2014 at 10:30 PM, Paolo Giannozzi <span dir="ltr"><<a href="mailto:paolo.giannozzi@uniud.it" target="_blank">paolo.giannozzi@uniud.it</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Look at the displacement patterns: they correspond to<br>
rigid translations of all atoms. T_1u, G_15, G_4-, are<br>
symmetry labels (G stands for Gamma) for threefold<br>
degenerate odd-parity (u, -) irreducible representation<br>
of cubic groups.<br>
<br>
P.<br>
<div><div class="h5"><br>
On Tue, 2014-04-01 at 19:53 +0530, Peram sreenivasa reddy wrote:<br>
> Dear xirainbow,<br>
><br>
><br>
> Thank you very much for your replay.<br>
><br>
><br>
><br>
> In my case.dyn1 file (given bellow), the omega(1), omega(2) and<br>
> omega(3) have same values as -16.572332 [cm-1]. In my plot i got<br>
> imaginary for only one mode along gamma to X direction. In case.ph.out<br>
> file the same only it is writing as bellow<br>
><br>
> omega( 1 - 3) = -16.6 [cm-1] --> T_1u G_15 G_4- I<br>
> omega( 4 - 6) = 122.3 [cm-1] --> T_1u G_15 G_4- I<br>
> omega( 7 - 9) = 145.0 [cm-1] --> T_2g G_25' G_5+ R<br>
> omega( 10 - 12) = 258.5 [cm-1] --> T_1u G_15 G_4- I<br>
><br>
><br>
> My question is<br>
><br>
><br>
> I want to know among T_1u, G_15 and G_4- , which is belongs to that<br>
> imaginary one?. and This is due to which atom ?.<br>
><br>
><br>
> Here i am giving the case.dyn1 file<br>
><br>
> Dynamical matrix file<br>
><br>
> 3 4 2 12.9257258 0.0000000 0.0000000 0.0000000 0.0000000<br>
> 0.0000000<br>
><br>
> 1 'X ' 83145.5895442744<br>
><br>
> 2 'Y ' 43628.1015381455<br>
><br>
> 3 'Z ' 24592.5885412130<br>
><br>
> 1 1 0.2500000 0.2500000 0.2500000<br>
> 2 1 0.7500000 0.7500000 0.7500000<br>
> 3 2 0.0000000 0.0000000 0.5000000<br>
> 4 3 0.0000000 0.0000000 0.0000000<br>
><br>
><br>
><br>
> Diagonalizing the dynamical matrix<br>
><br>
> q = ( 0.000000000 0.000000000 0.000000000 )<br>
><br>
> **************************************************************************<br>
> omega( 1) = -0.496826 [THz] = -16.572332 [cm-1]<br>
> ( -0.474725 0.000000 -0.149266 0.000000 0.011949 0.000000 )<br>
> ( -0.474725 0.000000 -0.149266 0.000000 0.011949 0.000000 )<br>
> ( -0.478986 0.000000 -0.150606 0.000000 0.012057 0.000000 )<br>
> ( -0.478907 0.000000 -0.150581 0.000000 0.012055 0.000000 )<br>
> omega( 2) = -0.496826 [THz] = -16.572332 [cm-1]<br>
> ( 0.115254 0.000000 -0.389580 0.000000 -0.287630 0.000000 )<br>
> ( 0.115254 0.000000 -0.389580 0.000000 -0.287630 0.000000 )<br>
> ( 0.116289 0.000000 -0.393077 0.000000 -0.290211 0.000000 )<br>
> ( 0.116269 0.000000 -0.393012 0.000000 -0.290163 0.000000 )<br>
> omega( 3) = -0.496826 [THz] = -16.572332 [cm-1]<br>
> ( -0.095601 0.000000 0.271540 0.000000 -0.406095 0.000000 )<br>
> ( -0.095601 0.000000 0.271540 0.000000 -0.406095 0.000000 )<br>
> ( -0.096459 0.000000 0.273977 0.000000 -0.409740 0.000000 )<br>
> ( -0.096443 0.000000 0.273932 0.000000 -0.409672 0.000000 )<br>
> omega( 4) = 3.667733 [THz] = 122.342418 [cm-1]<br>
> ( -0.030936 0.000000 0.147451 0.000000 0.112884 0.000000 )<br>
> ( -0.030936 0.000000 0.147451 0.000000 0.112884 0.000000 )<br>
> ( 0.148268 0.000000 -0.706706 0.000000 -0.541030 0.000000 )<br>
> ( -0.055722 0.000000 0.265593 0.000000 0.203329 0.000000 )<br>
> omega( 5) = 3.667733 [THz] = 122.342418 [cm-1]<br>
> ( -0.178977 0.000000 -0.054189 0.000000 0.021734 0.000000 )<br>
> ( -0.178977 0.000000 -0.054189 0.000000 0.021734 0.000000 )<br>
> ( 0.857803 0.000000 0.259716 0.000000 -0.104167 0.000000 )<br>
> ( -0.322379 0.000000 -0.097606 0.000000 0.039148 0.000000 )<br>
> omega( 6) = 3.667733 [THz] = 122.342418 [cm-1]<br>
> ( 0.049515 0.000000 -0.103746 0.000000 0.149085 0.000000 )<br>
> ( 0.049515 0.000000 -0.103746 0.000000 0.149085 0.000000 )<br>
> ( -0.237317 0.000000 0.497237 0.000000 -0.714539 0.000000 )<br>
> ( 0.089188 0.000000 -0.186871 0.000000 0.268537 0.000000 )<br>
> omega( 7) = 4.346354 [THz] = 144.978757 [cm-1]<br>
> ( -0.661366 0.000000 -0.216095 0.000000 0.126085 0.000000 )<br>
> ( 0.661366 0.000000 0.216095 0.000000 -0.126085 0.000000 )<br>
> ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )<br>
> ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )<br>
> omega( 8) = 4.346354 [THz] = 144.978757 [cm-1]<br>
> ( 0.016908 0.000000 -0.394145 0.000000 -0.586825 0.000000 )<br>
> ( -0.016908 0.000000 0.394145 0.000000 0.586825 0.000000 )<br>
> ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )<br>
> ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )<br>
> omega( 9) = 4.346354 [THz] = 144.978757 [cm-1]<br>
> ( -0.249617 0.000000 0.545851 0.000000 -0.373816 0.000000 )<br>
> ( 0.249617 0.000000 -0.545851 0.000000 0.373816 0.000000 )<br>
> ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )<br>
> ( 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 )<br>
> omega(10) = 7.750968 [THz] = 258.544478 [cm-1]<br>
> ( 0.152212 0.000000 0.015908 0.000000 -0.060146 0.000000 )<br>
> ( 0.152212 0.000000 0.015908 0.000000 -0.060146 0.000000 )<br>
> ( -0.069108 0.000000 -0.007223 0.000000 0.027308 0.000000 )<br>
> ( -0.897629 0.000000 -0.093813 0.000000 0.354696 0.000000 )<br>
> omega(11) = 7.750968 [THz] = 258.544478 [cm-1]<br>
> ( -0.060461 0.000000 0.075301 0.000000 -0.133092 0.000000 )<br>
> ( -0.060461 0.000000 0.075301 0.000000 -0.133092 0.000000 )<br>
> ( 0.027451 0.000000 -0.034188 0.000000 0.060427 0.000000 )<br>
> ( 0.356551 0.000000 -0.444063 0.000000 0.784874 0.000000 )<br>
> omega(12) = 7.750968 [THz] = 258.544478 [cm-1]<br>
> ( -0.014667 0.000000 -0.145314 0.000000 -0.075552 0.000000 )<br>
> ( -0.014667 0.000000 -0.145314 0.000000 -0.075552 0.000000 )<br>
> ( 0.006659 0.000000 0.065976 0.000000 0.034302 0.000000 )<br>
> ( 0.086496 0.000000 0.856945 0.000000 0.445546 0.000000 )<br>
> **************************************************************************<br>
><br>
> Thank you.<br>
><br>
><br>
><br>
><br>
><br>
> On Tue, Apr 1, 2014 at 7:28 PM, xirainbow <<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>><br>
> wrote:<br>
> Dear<br>
> In my calculation, the end of the *.dyn1 file looks like the<br>
> following content:<br>
><br>
> " Diagonalizing the dynamical matrix<br>
><br>
> q = ( 0.000000000 0.000000000 0.000000000 )<br>
><br>
> **************************************************************************<br>
> omega( 1) = XX [THz] = XX [cm-1]<br>
> ( 0.142825 0.000000 0.142825 0.000000 0.323621 0.000000<br>
> )<br>
> ( -0.142825 0.000000 -0.142825 0.000000 0.323621 0.000000<br>
> )<br>
> ( -0.142825 0.000000 0.142825 0.000000 0.323621 0.000000<br>
> )<br>
> ( 0.142825 0.000000 -0.142825 0.000000 0.323621 0.000000<br>
> )<br>
> omega( 2) = XX [THz] = XX [cm-1]<br>
> ( -0.226720 0.000000 0.264038 0.000000 -0.002735 0.000000<br>
> )<br>
> ( -0.226720 0.000000 0.264038 0.000000 0.002735 0.000000<br>
> )<br>
> ( -0.269604 0.000000 0.301664 0.000000 -0.041874 0.000000<br>
> )<br>
> ( -0.269604 0.000000 0.301664 0.000000 0.041874 0.000000<br>
> )<br>
><br>
> ..................................."<br>
><br>
> On Tue, Apr 1, 2014 at 7:49 PM, Peram sreenivasa reddy<br>
> <<a href="mailto:peramsreenivas@gmail.com">peramsreenivas@gmail.com</a>> wrote:<br>
> > Dear xirainbow,<br>
> ><br>
> > Thank you very much for your replay.<br>
> ><br>
> > In that case.dyn1 file also it is giving same only as in the<br>
> case.ph.out<br>
> > file.<br>
> ><br>
> > Please give me more clarification.<br>
> ><br>
> > Thanking you.<br>
> ><br>
> ><br>
> > On Tue, Apr 1, 2014 at 3:15 PM, xirainbow<br>
> <<a href="mailto:nkxirainbow@gmail.com">nkxirainbow@gmail.com</a>> wrote:<br>
> >><br>
> >> You can find the answer at the end of *.dyn* files.<br>
> >><br>
> >> On Mon, Mar 31, 2014 at 11:10 PM, Peram sreenivasa reddy<br>
> >> <<a href="mailto:peramsreenivas@gmail.com">peramsreenivas@gmail.com</a>> wrote:<br>
> >> > Dear Pwscf,<br>
> >> ><br>
> >> > In my phonon calculations i got one imaginary mode in<br>
> gamma to X<br>
> >> > direction.<br>
> >> > I want to know which mode it is? and due to which atom it<br>
> is happening?<br>
> >> ><br>
> >> > I checked the case.ph.out file. In this file it is given<br>
> like below.<br>
> >> ><br>
> >> > Mode symmetry, O_h (m-3m) point group:<br>
> >> > omega( 1 - 3) = -16.6 [cm-1] --> T_1u G_15<br>
> G_4- I<br>
> >> > omega( 4 - 6) = 122.3 [cm-1] --> T_1u G_15<br>
> G_4- I<br>
> >> > omega( 7 - 9) = 145.0 [cm-1] --> T_2g G_25'<br>
> G_5+ R<br>
> >> > omega( 10 - 12) = 258.5 [cm-1] --> T_1u G_15<br>
> G_4- I<br>
> >> ><br>
> >> > Here i am attaching the case.agr file<br>
> >> ><br>
> >> > Here all acoustic modes are given with same frequency.<br>
> How can know that<br>
> >> > particular mode name.<br>
> >> ><br>
> >> ><br>
> >> > My system is X2YZ type. How can i know this imaginary<br>
> mode is due to<br>
> >> > which<br>
> >> > atom. I plotted partial phonon density of states also.<br>
> But all atoms are<br>
> >> > giving same contribution in this acoustic mode region.<br>
> >> ><br>
> >> > Thank you in advance.<br>
> >> ><br>
> >> ><br>
> >> ><br>
> >> > _______________________________________________<br>
> >> > Pw_forum mailing list<br>
> >> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> >> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> >><br>
> >><br>
> >><br>
> >> --<br>
> >> ____________________________________<br>
> >> Hui Wang<br>
> >> School of physics, Henan University of Science and<br>
> Technology, Henan,<br>
> >> China<br>
> >> _______________________________________________<br>
> >> Pw_forum mailing list<br>
> >> <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> >> <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> ><br>
> > _______________________________________________<br>
> > Pw_forum mailing list<br>
> > <a href="mailto:Pw_forum@pwscf.org">Pw_forum@pwscf.org</a><br>
> > <a href="http://pwscf.org/mailman/listinfo/pw_forum" target="_blank">http://pwscf.org/mailman/listinfo/pw_forum</a><br>
><br>
><br>
><br>
> --<br>
> ____________________________________<br>
> Hui Wang<br>
> School of physics, Henan University of Science and Technology,<br>
> Henan, China<br>
> _______________________________________________<br>
> Pw_forum mailing list<br>
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><br>
><br>
><br>
><br>
><br>
><br>
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<br>
--<br>
</div></div>Paolo Giannozzi, Dept. Chemistry&Physics&Environment,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
<div class="HOEnZb"><div class="h5"><br>
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</div></div></blockquote></div><br><br clear="all"><br></div></div>