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<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">On Friday, 12 May 2017 23:44:33 CEST Mihiri Hewa bosthanthirige wrote:</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Hi,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> I am graduate student at Clemson university, currently working with Quantum</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> Espresso. I would like to know how to determine the symmetry of a given</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">> phonon mode in quantum espresso.</p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Hello,</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">it is printed in the output of phonon at the end of the calculation, i.e.:</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">...</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;"><span style=" font-family:'monospace'; color:#000000; background-color:#ffffff;"> End of self-consistent calculation </span><span style=" font-family:'monospace';"><br /><br /> Convergence has been achieved <br /><br /> Number of q in the star = 1 <br /> List of q in the star: <br /> 1 0.000000000 0.000000000 0.000000000 <br /><br /> Diagonalizing the dynamical matrix <br /><br /> q = ( 0.000000000 0.000000000 0.000000000 ) <br /><br />************************************************************************** <br /> freq ( 1) = 0.288469 [THz] = 9.622291 [cm-1] <br /> freq ( 2) = 1.229279 [THz] = 41.004338 [cm-1] <br /> freq ( 3) = 1.229279 [THz] = 41.004338 [cm-1] <br /> freq ( 4) = 9.638619 [THz] = 321.509736 [cm-1] <br /> freq ( 5) = 9.638619 [THz] = 321.509736 [cm-1] <br /> freq ( 6) = 11.086492 [THz] = 369.805576 [cm-1] <br /> freq ( 7) = 16.205929 [THz] = 540.571591 [cm-1] <br /> freq ( 8) = 16.205929 [THz] = 540.571591 [cm-1] <br /> freq ( 9) = 20.409359 [THz] = 680.782953 [cm-1] <br />************************************************************************** <br /><br /> Mode symmetry, D_6h(6/mmm) point group: <br /><br /> freq ( 1 - 1) = 9.6 [cm-1] --> A_2u I <br /> freq ( 2 - 3) = 41.0 [cm-1] --> E_1u I <br /> freq ( 4 - 5) = 321.5 [cm-1] --> E_1u I <br /> freq ( 6 - 6) = 369.8 [cm-1] --> A_2u I <br /> freq ( 7 - 8) = 540.6 [cm-1] --> E_2g R <br /> freq ( 9 - 9) = 680.8 [cm-1] --> B_1g<br /><br /></span></p>
<p style="-qt-paragraph-type:empty; margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; "> </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">-- </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">Dr. Lorenzo Paulatto</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">IdR @ IMPMC -- CNRS & Université Paris 6</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">+33 (0)1 44 275 084 / skype: paulatz</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">http://www.impmc.upmc.fr/~paulatto/</p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">23-24/4é16 Boîte courrier 115, </p>
<p style=" margin-top:0px; margin-bottom:0px; margin-left:0px; margin-right:0px; -qt-block-indent:0; text-indent:0px; -qt-user-state:0;">4 place Jussieu 75252 Paris Cédex 05</p></body></html>