thank you. i shall try it later. <br><br>
<div class="gmail_quote">2009/1/14 Gabriele Sclauzero <span dir="ltr">&lt;<a href="mailto:sclauzer@sissa.it">sclauzer@sissa.it</a>&gt;</span><br>
<blockquote class="gmail_quote" style="PADDING-LEFT: 1ex; MARGIN: 0px 0px 0px 0.8ex; BORDER-LEFT: #ccc 1px solid">Hi,<br><br>&nbsp; &nbsp;maybe try to reduce the mixing parameter alpha_mix, perhaps the default is too high<br>for your system and causes problems in the potential-mixing subroutine.<br>
&nbsp; &nbsp;You can also try to play with the nmix_ph parameter.<br><br>GS<br>
<div class="Ih2E3d"><br>xu yuehua wrote:<br>&gt; error in the phonon calculation! (the 19th phonon problem)È«²¿»Ø¸´<br>&gt; hi all :<br>&gt; my system is a excited state, my aim is to get the phonon phonon at G<br>&gt; point at this state,but i face<br>
&gt; the error &nbsp;is following in the 19 phonon calculation ?<br>&gt;<br>&gt; &nbsp; Representation # 19 mode # &nbsp;19<br>&gt; &nbsp; &nbsp; &nbsp;Self-consistent Calculation<br>&gt; &nbsp; &nbsp; &nbsp; iter # &nbsp; 1 total cpu time : &nbsp;3876.6 secs &nbsp; <a href="http://av.it/" target="_blank">av.it</a><br>
</div>&gt; &lt;<a href="http://av.it/" target="_blank">http://av.it</a>&gt;.: &nbsp; 3.9<br>
<div class="Ih2E3d">&gt; &nbsp; &nbsp; &nbsp; thresh= 0.100E-01 alpha_mix = &nbsp;0.700 |ddv_scf|^2 = &nbsp;0.412E-07<br></div>&gt; &nbsp; &nbsp; &nbsp; iter # &nbsp; 2 total cpu time : &nbsp;3896.1 secs &nbsp; <a href="http://av.it/" target="_blank">av.it</a> &lt;<a href="http://av.it/" target="_blank">http://av.it</a>&gt;.:<br>

<div class="Ih2E3d">&gt; 10.3<br>&gt; &nbsp; &nbsp; &nbsp; thresh= 0.203E-04 alpha_mix = &nbsp;0.700 |ddv_scf|^2 = &nbsp;0.891E-09<br></div>&gt; &nbsp; &nbsp; &nbsp; iter # &nbsp; 3 total cpu time : &nbsp;3918.1 secs &nbsp; <a href="http://av.it/" target="_blank">av.it</a> &lt;<a href="http://av.it/" target="_blank">http://av.it</a>&gt;.:<br>

<div class="Ih2E3d">&gt; 12.9<br>&gt; &nbsp; &nbsp; &nbsp; thresh= 0.298E-05 alpha_mix = &nbsp;0.700 |ddv_scf|^2 = &nbsp;0.155E-08<br></div>&gt; &nbsp; &nbsp; &nbsp; iter # &nbsp; 4 total cpu time : &nbsp;3939.5 secs &nbsp; <a href="http://av.it/" target="_blank">av.it</a> &lt;<a href="http://av.it/" target="_blank">http://av.it</a>&gt;.:<br>

<div class="Ih2E3d">&gt; 11.9<br>&gt; &nbsp; &nbsp; &nbsp; thresh= 0.394E-05 alpha_mix = &nbsp;0.700 |ddv_scf|^2 = &nbsp;0.415E-11<br>&gt; &nbsp; &nbsp; &nbsp;kpoint &nbsp; 7 ibnd &nbsp;17 solve_linter: root not converged &nbsp;NaN<br>&gt; &nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
&gt; &nbsp; &nbsp; &nbsp;from broyden : error # &nbsp; &nbsp; &nbsp; &nbsp; 3<br>&gt; &nbsp; &nbsp; &nbsp;factorization<br>&gt; &nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&gt; &nbsp; &nbsp; &nbsp;stopping ...<br>&gt; &nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
&gt; &nbsp; &nbsp; &nbsp;from broyden : error # &nbsp; &nbsp; &nbsp; &nbsp; 3<br>&gt; &nbsp; &nbsp; &nbsp;factorization<br>&gt; &nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&gt; &nbsp; &nbsp; &nbsp;stopping ...<br>&gt; &nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
&gt; &nbsp; &nbsp; &nbsp;from broyden : error # &nbsp; &nbsp; &nbsp; &nbsp; 3<br>&gt; &nbsp; &nbsp; &nbsp;factorization<br>&gt; &nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&gt; &nbsp; &nbsp; &nbsp;stopping ...<br>&gt; the error is in the 19th phonon calculation ,before is OK.<br>
&gt; SO i do not know what happened. i need your help.<br>&gt;<br>&gt; --<br>&gt; Xu Yuehua<br>&gt; physics Department of Nanjing university<br>&gt; China<br>&gt;<br>&gt;<br></div>&gt; ------------------------------------------------------------------------<br>
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<br>--<br><br><br>o ------------------------------------------------ o<br>| Gabriele Sclauzero, PhD Student &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;|<br>| c/o: &nbsp; SISSA &amp; CNR-INFM Democritos, &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;|<br>| &nbsp; &nbsp; &nbsp; &nbsp;via Beirut 2-4, 34014 Trieste (Italy) &nbsp; &nbsp; |<br>
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</blockquote></div><br><br clear="all"><br>-- <br>Xu Yuehua<br>physics Department of Nanjing university<br>China<br>