<div dir="ltr">Hi Ericmoore,<div><br></div><div>The message "1 eigenvalues not converged" is typical and this message often occurs during electronic bandstructure calculcation (which is the first step of a phonon calculation). I don't think that is the reason why your calculation may be stopping (someone correct me if I'm wrong). Could you post more details on what exactly it prints just before the code stops? </div><div><br></div><div>Sridhar</div><div>Purdue University</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Fri, May 20, 2016 at 10:23 AM, Jossou, Ericmoore <span dir="ltr"><<a href="mailto:ericmoore.jossou@usask.ca" target="_blank">ericmoore.jossou@usask.ca</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<p class="MsoNormal">Dear All,<u></u><u></u></p>
<p class="MsoNormal">I am running a phonon calculation but after 3-4 matdyn files the calculation stops. I noticed that the Ph.out contains the message below which perhaps is responsible:<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas">Band Structure Calculation<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> Davidson diagonalization with overlap<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> c_bands: 1 eigenvalues not converged<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> ethr = 1.92E-11, avg # of iterations = 47.2<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> total cpu time spent up to now is 2828.2 secs<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> End of band structure calculation<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> Number of k-points >= 100: set verbosity='high' to print the bands.<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"><u></u> <u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"> the Fermi energy is 11.3008 ev<u></u><u></u></span></p>
<p class="MsoNormal" style="text-autospace:none"><span style="font-family:Consolas"><u></u> <u></u></span></p>
<p class="MsoNormal">I do appreciate any help to resolve this problem.<u></u><u></u></p>
<p class="MsoNormal"><u></u> <u></u></p>
<p class="MsoNormal" style="background:white"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#92d050">Warm Regards,</span></b><span style="color:#92d050"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><span style="color:black"><u></u> <u></u></span></p>
<p class="MsoNormal" style="background:white"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#92d050">Ericmoore Elijah JOSSOU</span></b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#92d050"> </span><span style="color:#92d050"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><b><span style="font-size:10.0pt;font-family:"Times New Roman",serif;color:#92d050">PhD Student,</span></b><span style="font-size:10.0pt;font-family:"Times New Roman",serif;color:#92d050"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#92d050">Department of Mechanical Engineering,</span></b><span style="color:#92d050"><u></u><u></u></span></p>
<p class="MsoNormal" style="background:white"><b><span style="font-size:10.0pt;font-family:"Arial",sans-serif;color:#92d050">University of Saskatchewan</span></b><span style="color:#92d050"><u></u><u></u></span></p>
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