Dear PWSCF users,<br><br>I am doing Phonon of KO2 compound. I find some -ve phonon modes at gamma point. (After applying ASR also)<br>Following is the dynamical matrix formed by the phonon programme during the run.<br>
I just want to study the displacement corresponding to -ve modes. So Is it enough to plot the eigen vectors given below corresponding to each mode.<br>Strange things what I feel in these eigen vectors are the 'K' is also moving almost with the same magnitude as 'O' and there is no imaginary part of eigen vectors though the frequencies are -ve.<br>
kindly suggest.<br><br><br> q = ( 0.000000000 0.000000000 0.000000000 ) <br><br> **************************************************************************<br> omega( 1) = -1.178253 [THz] = -39.302564 [cm-1]<br>
( 0.000000 0.000000 0.000000 0.000000 0.383086 0.000000 ) <br> ( 0.000000 0.000000 0.000000 0.000000 0.386148 0.000000 ) <br> ( 0.000000 0.000000 0.000000 0.000000 0.424830 0.000000 ) <br> ( 0.000000 0.000000 0.000000 0.000000 0.424830 0.000000 ) <br>
( 0.000000 0.000000 0.000000 0.000000 0.414231 0.000000 ) <br> ( 0.000000 0.000000 0.000000 0.000000 0.414231 0.000000 ) <br> omega( 2) = -1.150241 [THz] = -38.368174 [cm-1]<br> ( 0.424996 0.000000 -0.085875 0.000000 0.000000 0.000000 ) <br>
( -0.413054 0.000000 0.083462 0.000000 0.000000 0.000000 ) <br> ( 0.396157 0.000000 -0.080048 0.000000 0.000000 0.000000 ) <br> ( 0.396157 0.000000 -0.080048 0.000000 0.000000 0.000000 ) <br> ( -0.384485 0.000000 0.077689 0.000000 0.000000 0.000000 ) <br>
( -0.384485 0.000000 0.077689 0.000000 0.000000 0.000000 ) <br> omega( 3) = -1.150241 [THz] = -38.368174 [cm-1]<br> ( -0.085875 0.000000 -0.424996 0.000000 0.000000 0.000000 ) <br> ( 0.083462 0.000000 0.413054 0.000000 0.000000 0.000000 ) <br>
( -0.080048 0.000000 -0.396157 0.000000 0.000000 0.000000 ) <br> ( -0.080048 0.000000 -0.396157 0.000000 0.000000 0.000000 ) <br> ( 0.077689 0.000000 0.384485 0.000000 0.000000 0.000000 ) <br> ( 0.077689 0.000000 0.384485 0.000000 0.000000 0.000000 ) <br clear="all">
<br>-- <br>Bipul Rakshit<br>Research Fellow,<br>S N Bose Centre for Basic Sciences,<br>Salt Lake,<br>Kolkata 700 098<br>India<br>