<div>error in the phonon calculation! (the 19th phonon problem)È«²¿»Ø¸´<br>hi all :<br>my system is a excited state, my aim is to get the phonon phonon at G point at this state,but i face  </div>
<div>the error  is following in the 19 phonon calculation ?<br> <br>  Representation # 19 mode #  19<br>     Self-consistent Calculation<br>      iter #   1 total cpu time :  3876.6 secs   <a href="http://av.it">av.it</a>.:   3.9<br>
      thresh= 0.100E-01 alpha_mix =  0.700 |ddv_scf|^2 =  0.412E-07<br>      iter #   2 total cpu time :  3896.1 secs   <a href="http://av.it">av.it</a>.:  10.3<br>      thresh= 0.203E-04 alpha_mix =  0.700 |ddv_scf|^2 =  0.891E-09<br>
      iter #   3 total cpu time :  3918.1 secs   <a href="http://av.it">av.it</a>.:  12.9<br>      thresh= 0.298E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.155E-08<br>      iter #   4 total cpu time :  3939.5 secs   <a href="http://av.it">av.it</a>.:  11.9<br>
      thresh= 0.394E-05 alpha_mix =  0.700 |ddv_scf|^2 =  0.415E-11<br>     kpoint   7 ibnd  17 solve_linter: root not converged  NaN<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from broyden : error #         3<br>
     factorization<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from broyden : error #         3<br>
     factorization<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     from broyden : error #         3<br>
     factorization<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>     stopping ...<br>the error is in the 19th phonon calculation ,before is OK.<br>SO i do not know what happened. i need your help.<br clear="all">
<br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China<br></div>