Dear pwscf users,<br><br clear="all">I am doing Gamma point phonon analysis for LaMnO3, after running matdyn.x i am getting the following, error.<br><br>Norm of the difference between old and new effective charges:    0.00000000000000000000<br>
Norm of the difference between old and new force-constants:   0.20461738165775616993<br>  0.833333333333333     <br><br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from frc_blk : error #         1<br>
     wrong total_weight<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br>     stopping ...<br>2<br><br>Since at gamma point i am getting some -ve freq. the sum rule i want to apply. And to see the final frequencies after applying sum rule. <br>
<br>Kindly guide me and suggest for the possible reason for this error.<br>-- <br>Dr. Bipul Rakshit<br>Research Associate,<br>S N Bose Centre for Basic Sciences,<br>Salt Lake,<br>Kolkata 700 098<br>India<br>