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<p class="MsoNormal">Hello,<o:p></o:p></p>
<p class="MsoNormal"><br>
In ver 23.2 (or any version), is there a command by which an interrupted or stopped band structure calculation “x lapw1 -band” can be resumed? By this, I mean calculating only the k-points that were not completed in the stopped calculation. If so, how do I
do this? Is it applicable to parallel jobs as well?<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">I know that SCF calculations will resume from the last completed cycle if the -NI flag is used, but I can’t find something similar for band structure computations. I searched the userguide and list archive and could not find anything.
<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
<p class="MsoNormal">Thank you!<o:p></o:p></p>
<p class="MsoNormal"><o:p> </o:p></p>
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<p class="MsoNormal"><span style="font-family:"Calibri",sans-serif"> </span><span style="mso-ligatures:none"><o:p></o:p></span></p>
<p class="MsoNormal">Daniel Straus<o:p></o:p></p>
<p class="MsoNormal">Assistant Professor<o:p></o:p></p>
<p class="MsoNormal">Department of Chemistry<o:p></o:p></p>
<p class="MsoNormal">Tulane University<o:p></o:p></p>
<p class="MsoNormal">5088 Percival Stern Hall<o:p></o:p></p>
<p class="MsoNormal">6400 Freret Street<o:p></o:p></p>
<p class="MsoNormal">New Orleans, LA 70118<o:p></o:p></p>
<p class="MsoNormal">(504) 862-3585<o:p></o:p></p>
<p class="MsoNormal"><a href="http://straus.tulane.edu/"><span style="color:#0563C1">http://straus.tulane.edu/</span></a><o:p></o:p></p>
<p class="MsoNormal"> <o:p></o:p></p>
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<p class="MsoNormal"><o:p> </o:p></p>
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