<div style="line-height:1.7;color:#000000;font-size:14px;font-family:arial">This problem happens during diagonalize the matrix. At least there are 
two methods to solve this problem: Firstly, changing the diagonalization
 method to CG, which requires to modify the PH code; secondly, 
increasing empty bands by "nbnd" parameter in the input file of pw.x.<br><br><div>--<br>GAO Zhe<br>CMC Lab, Materials Science &amp; Engineering Department,<br>Seoul National University, South Korea<br>        
&nbsp;</div><div id="divNeteaseMailCard"></div><br><pre><br>At&nbsp;2012-01-30&nbsp;22:48:10,"Ajit&nbsp;Vallabhaneni"&nbsp;&lt;avallabh@purdue.edu&gt;&nbsp;wrote:
&gt;Dear&nbsp;Paolo,
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Sorry&nbsp;for&nbsp;sending&nbsp;my&nbsp;response&nbsp;to&nbsp;your&nbsp;personal&nbsp;email.&nbsp;I&nbsp;didn't&nbsp;see&nbsp;it&nbsp;before.Here&nbsp;is&nbsp;my&nbsp;question.
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;I&nbsp;tried&nbsp;example&nbsp;7&nbsp;with&nbsp;the&nbsp;same&nbsp;parameters&nbsp;given.&nbsp;But&nbsp;the&nbsp;al.elph.in&nbsp;(with&nbsp;nq1=nq2=nq3=4)&nbsp;was&nbsp;terminated&nbsp;with&nbsp;the&nbsp;following&nbsp;message:&nbsp;
&gt;
&gt;
&gt;Band&nbsp;Structure&nbsp;Calculation
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Davidson&nbsp;diagonalization&nbsp;with&nbsp;overlap
&gt;
&gt;&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;from&nbsp;cdiaghg&nbsp;:&nbsp;error&nbsp;#&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;19
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;diagonalization&nbsp;(ZHEGV*)&nbsp;failed
&gt;&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;stopping&nbsp;...
&gt;
&gt;
&gt;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;Is&nbsp;this&nbsp;because&nbsp;of&nbsp;the&nbsp;small&nbsp;mesh&nbsp;size&nbsp;(16x16x16)?
&gt;
&gt;Thanks
&gt;Ajit
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