<div dir="ltr"><div><div><div><div> Dear xirainbow,<br><br></div><div>Thank you very much for your replay.<br></div><div><br></div>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<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></div>My question is<br><br></div>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 ?.<br>
<br></div>Here i am giving the case.dyn1 file<br><div><div><div><div><br>Dynamical matrix file<br><br> 3 4 2 12.9257258 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000<br></div><div> 1 'X ' 83145.5895442744<br>
</div><div> 2 'Y ' 43628.1015381455<br></div><div> 3 'Z ' 24592.5885412130<br></div><div> 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></div><div>Thank you.<br></div><div><br></div></div></div></div><div class="gmail_extra">
<br><br><div class="gmail_quote">On Tue, Apr 1, 2014 at 7:28 PM, xirainbow <span dir="ltr"><<a href="mailto:nkxirainbow@gmail.com" target="_blank">nkxirainbow@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear<br>
In my calculation, the end of the *.dyn1 file looks like the 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>
( -0.142825 0.000000 -0.142825 0.000000 0.323621 0.000000 )<br>
( -0.142825 0.000000 0.142825 0.000000 0.323621 0.000000 )<br>
( 0.142825 0.000000 -0.142825 0.000000 0.323621 0.000000 )<br>
omega( 2) = XX [THz] = XX [cm-1]<br>
( -0.226720 0.000000 0.264038 0.000000 -0.002735 0.000000 )<br>
( -0.226720 0.000000 0.264038 0.000000 0.002735 0.000000 )<br>
( -0.269604 0.000000 0.301664 0.000000 -0.041874 0.000000 )<br>
( -0.269604 0.000000 0.301664 0.000000 0.041874 0.000000 )<br>
<br>
..................................."<br>
<br>
On Tue, Apr 1, 2014 at 7:49 PM, Peram sreenivasa reddy<br>
<div class="HOEnZb"><div class="h5"><<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 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 <<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 gamma to X<br>
>> > direction.<br>
>> > I want to know which mode it is? and due to which atom it is happening?<br>
>> ><br>
>> > I checked the case.ph.out file. In this file it is given like below.<br>
>> ><br>
>> > Mode symmetry, O_h (m-3m) point group:<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>
>> > Here i am attaching the case.agr file<br>
>> ><br>
>> > Here all acoustic modes are given with same frequency. How can know that<br>
>> > particular mode name.<br>
>> ><br>
>> ><br>
>> > My system is X2YZ type. How can i know this imaginary mode is due to<br>
>> > which<br>
>> > atom. I plotted partial phonon density of states also. But all atoms are<br>
>> > giving same contribution in this acoustic mode region.<br>
>> ><br>
>> > Thank you in advance.<br>
>> ><br>
>> ><br>
>> ><br>
>> > _______________________________________________<br>
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>><br>
>><br>
>><br>
>> --<br>
>> ____________________________________<br>
>> Hui Wang<br>
>> School of physics, Henan University of Science and Technology, Henan,<br>
>> China<br>
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><br>
><br>
><br>
><br>
><br>
><br>
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____________________________________<br>
Hui Wang<br>
School of physics, Henan University of Science and Technology, Henan, China<br>
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