<div>hi all :</div>
<div>&nbsp;&nbsp;&nbsp; i face a problem during&nbsp;calculation&nbsp;phonon at G point process. the error&nbsp; is following :</div>
<div>&nbsp;</div>
<div>&nbsp; Representation # 19 mode #&nbsp; 19</div>
<div>&nbsp;&nbsp;&nbsp;&nbsp; Self-consistent Calculation</div>
<div>&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</div>
<div>&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</div>
<div>&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</div>
<div>&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</div>

<div>&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;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>

<div>&nbsp;&nbsp;&nbsp;&nbsp; stopping ...</div>
<div>&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;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>

<div>&nbsp;&nbsp;&nbsp;&nbsp; stopping ...</div>
<div>&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;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</div>

<div>&nbsp;&nbsp;&nbsp;&nbsp; stopping ...<br>the error is in the 19th phonon calculation ,before is OK.</div>
<div>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>