<div dir="auto">You have not provided enough information for anyone to guess. Basic info is described in the list recommendation, and include:<div dir="auto">1) RMTs</div><div dir="auto">2) K-points</div><div dir="auto"><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><div data-smartmail="gmail_signature" dir="auto">_____<br>Professor Laurence Marks<br>"Research is to see what everybody else has seen, and to think what nobody else has thought", Albert Szent-Gyorgi<br><a href="http://www.numis.northwestern.edu" target="_blank" rel="noreferrer">www.numis.northwestern.edu</a></div></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, Jun 6, 2020, 16:50 Ashwani Kumar <<a href="mailto:ashwani.ism@gmail.com" target="_blank" rel="noreferrer">ashwani.ism@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">hi.<br>
SCF for charged supercell (added 1 electron in case.in2 & 1.0 in<br>
case.inm) is not converging for rkmax 5.5. :ENE and :DIS shows energy<br>
convergence but non convergence of charge distance. For rkmax 4.0 ,<br>
both :ENE and :DIS converged. :ENE and :DIS outputs are attached for<br>
your reference. please see 'super.scf" as the latest SCF in the file.<br>
what could be the reason for non convergence of :DIS parameter and how<br>
can i make it to converge.<br>
<br>
-A. kumar<br>
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