<p dir="ltr">There is a file called README in SRC_mixer, and a copy of this is also in the notes section of the WIEN2k web page.</p>
<p dir="ltr">Beyond this nobody can help you as you have not provided any details, e.g. case.structure, k-points etc.</p>
<p dir="ltr">___________________________<br>
Professor Laurence Marks<br>
Department of Materials Science and Engineering<br>
Northwestern University<br>
www.numis.northwestern.edu1-847-491-3996<br>
Co-Editor, Acta Cryst A<br>
"Research is to see what everybody else has seen, and to think what nobody else has thought"<br>
Albert Szent-Gyorgi</p>
<div class="gmail_quote">On Jul 26, 2014 7:18 PM, "Hu, Wenhao" <<a href="mailto:wenhao-hu@uiowa.edu">wenhao-hu@uiowa.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all:<br>
<br>
I met a problem when I use MSR1a method to determine equilibrium structure of my lattice. The convergence I want is 0.5mRy/au. But when I check the scfm file, the force on some specific atoms can be as large as 2 mRy/au. This problem remained even after I repeatedly ran my calculation for several times and lower the convergence from 0.5 to 0.2. Can anyone give me any suggestions?<br>
<br>
Thanks in advance.<br>
Wenhao<br>
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