<div dir="ltr"><div>Some quick update:<br></div>I checked the lapw1 with the two different versions from the exactly same starting point. I find the "LO COEFFICIENT: l,A,B,C " are different--which indicates the basis used in the two versions are already different. BTW, I am using \delta-Pu for the test. <br>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Jun 27, 2014 at 12:52 PM, Yongxin Yao <span dir="ltr"><<a href="mailto:ykent@iastate.edu" target="_blank">ykent@iastate.edu</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><div><div>Thanks for the comments. I just finished one further check as follows:<br></div>I start from the same charge density and run lapw0 with two versions (11.1 and 13.1). I already see differences. Then I traced it back to the variable of ACORR in lapw0.F--it is used in 11.1 version and was commented out in 13.1 version. It is responsible for the difference of ESP(LMX=0,JATOM) in energy.F. <br>
</div>I am not sure whether there is more differences between the two versions, which will affect the total energy.<br></div><div class="gmail_extra"><br><br><div class="gmail_quote"><div><div class="h5">On Fri, Jun 27, 2014 at 12:43 PM, Laurence Marks <span dir="ltr"><<a href="mailto:L-marks@northwestern.edu" target="_blank">L-marks@northwestern.edu</a>></span> wrote:<br>
</div></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div><div class="h5"><p dir="ltr">There are subtle differences, but there should not be any large differences beyond about 0.0001Ryd/atom in most cases.</p>
<p dir="ltr">When you say "sizeable differences" what do you really mean? Using anything beyond -ec 0.0001 is often not meaningful as the differences due to changing functional and RKMAX etc are larger than this.</p>
<p dir="ltr">Reduce global warming, save the electrons!</p><div><div>
<div class="gmail_quote">On Jun 27, 2014 11:29 AM, "Yongxin Yao" <<a href="mailto:ykent@iastate.edu" target="_blank">ykent@iastate.edu</a>> wrote:<br type="attribution"><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
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<div dir="ltr">
<div>
<div>Dear users:<br>
</div>
In various cases, I noticed that it will take wien2k13.1 some additional iterations to converge if I start from the converged results of wien2k11.1, and vice sersa. The total energies also show some sizable difference. Is it as expected? Is there any simple
explanation? Thanks.<br>
</div>
Regards, Yongxin<br>
</div>
</div>
</blockquote></div>
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