<div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><h3 class="gmail-iw" style="overflow:hidden;white-space:nowrap;max-width:92%;font-size:0.75rem;font-weight:inherit;margin:inherit;font-family:Roboto,RobotoDraft,Helvetica,Arial,sans-serif;letter-spacing:0.3px;color:rgb(95,99,104);line-height:20px"><span class="gmail-qu" tabindex="-1" style="outline:none"><span name="Laurence Marks" class="gmail-gD" style="color:rgb(32,33,36);font-size:0.875rem;font-weight:bold;display:inline;vertical-align:top;letter-spacing:0.2px;line-height:20px">Dear Prof. Laurence Marks</span></span></h3><div><span class="gmail-qu" tabindex="-1" style="outline:none"><span name="Laurence Marks" class="gmail-gD" style="color:rgb(32,33,36);font-size:0.875rem;font-weight:bold;display:inline;vertical-align:top;letter-spacing:0.2px;line-height:20px">Thank you very much for your answer</span></span></div><div><span class="gmail-qu" tabindex="-1" style="outline:none"><span name="Laurence Marks" class="gmail-gD" style="display:inline;vertical-align:top;line-height:20px"><font color="#202124"><b style="font-size:14px;letter-spacing:0.2px">For the case of my calculations, I want to optimize the internal parameters of an atom of a </b><span style="font-size:14px;letter-spacing:0.2px"><b>chalcopyrite</b></span><b style="font-size:14px;letter-spacing:0.2px">, </b><span style="font-size:14px;letter-spacing:0.2px"><b>usually I used MSR1a without -min (old WIEN2k versions) :</b></span></font><br></span></span></div><div><span class="gmail-qu" tabindex="-1" style="outline:none"><span name="Laurence Marks" class="gmail-gD" style="display:inline;vertical-align:top;line-height:20px"><font color="#202124"><span style="font-size:14px;letter-spacing:0.2px"><b>runsp -fc 1</b></span></font></span></span></div><div><span class="gmail-qu" tabindex="-1" style="outline:none"><span name="Laurence Marks" class="gmail-gD" style="display:inline;vertical-align:top;line-height:20px"><font color="#202124"><span style="font-size:14px;letter-spacing:0.2px"><b>save xxx</b></span></font></span></span></div><div><font color="#202124"><span style="font-size:14px;letter-spacing:0.2px"><b>i change MSR1 to MSR1a </b></span></font></div><div><font color="#202124"><span style="font-size:14px;letter-spacing:0.2px"><b>runsp -fc 0.5 -ec 0.00001 -cc 0.001 </b></span></font></div><div><font color="#202124"><span style="font-size:14px;letter-spacing:0.2px"><b>is this method better than -min option? or it's the opposite</b></span><br></font></div><div><font color="#202124"><span style="font-size:14px;letter-spacing:0.2px"><b><br></b></span></font></div><div><br></div></div></div></div></div><br><div class="gmail_quote"><div dir="ltr">Le lun. 15 oct. 2018 à 16:31, Laurence Marks <<a href="mailto:L-marks@northwestern.edu">L-marks@northwestern.edu</a>> a écrit :<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">There is in my opinion no "right" method. The question is what are you trying to do?</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Case 1: A structure with fixed positions or a problem where you "don't care" about minor forces, e.g. calculating a simple bulk structure. Then just "runsp -cc 0.0001 -ec 0.0001" is fine. (I prefer to use -cc as well as the default -ec).</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Case 2: A simple structure where there might be minor forces that you do care about. Then something like "runsp -cc 0.0001 -ec 0.0001 -fc 1" first and check the forces. Iff they are too large for you, then "save -f -d PreMin ; runsp -cc 0.001 -ec 0.0001 -min" or similar.</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">Case 3: A more complex structure where you know the positions are not quite right. I suggest using something like</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">runsp -cc 0.01 -ec 0.1 -fc 4</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">save -f -d PreMin</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">runsp -cc 0.001 -ec 0.0001 -fc 1 -min</div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000"><br></div><div class="gmail_default" style="font-family:verdana,sans-serif;color:#000000">This avoids converging too much at first when you know the result won't be right until the internal minimization has been done. In addition, MSR1a often works better when started from a partial minimization where the density and pseudo-charges are somewhat converged. For a large problem add "-noHinv", I have had problems with -min and -it in the past.</div></div><br><div class="gmail_quote"><div dir="ltr">On Mon, Oct 15, 2018 at 9:03 AM karima Physique <<a href="mailto:physique.karima@gmail.com" target="_blank">physique.karima@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div>
<div dir="ltr">
<div dir="ltr">Dear Wien2k user;
<div><br>
</div>
<div>
<div>According to user guide, after a SCF cycle with runsp -fc 1 we continue with run runsp -min</div>
<div>I want to know which of these two methods is the correct one:</div>
</div>
<div>1)</div>
<div>runsp -fc 1</div>
<div>runsp -min</div>
<div>runsp -min -fc 0.5 -ec 0.0001 -cc 0.001 </div>
<div><br>
</div>
<div>or </div>
<div>2) <br>
</div>
<div>
<div>runsp -fc 1</div>
<div>runsp -min -fc 0.5 -ec 0.0001 -cc 0.001</div>
</div>
</div>
</div>
</div>
</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="m_6198772650430131628gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><span style="font-size:12.8px">Professor Laurence Marks</span><br></div><div dir="ltr"><span style="font-size:12.8px">"Research is to see what everybody else has seen, and to think what nobody else has thought", </span><span style="font-size:12.8px">Albert Szent-Gyorgi</span><br><a href="http://www.numis.northwestern.edu" target="_blank">www.numis.northwestern.edu</a> ; <span style="font-size:12.8px">Corrosion in 4D: </span><a href="http://MURI4D.numis.northwestern.edu" style="font-size:12.8px" target="_blank">MURI4D.numis.northwestern.edu</a><div><span style="font-size:12.8px">Partner of the CFW 100% program for gender equity, </span><a href="http://www.cfw.org/100-percent" style="font-size:12.8px" target="_blank">www.cfw.org/100-percent</a></div><div>Co-Editor, Acta Cryst A</div></div></div></div></div></div></div></div></div></div></div>
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