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