<div dir="ltr"><div><div><div> Dear Prof. Marks and Prof. Blaha,<br><br></div> Thank you very much for your comments.<br></div> All the best,<br></div> Luis <br></div><div class="gmail_extra"><br><div class="gmail_quote">2016-01-28 12:54 GMT-02:00 Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span>:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">For sure there can be examples where the old min_lapw is faster, but experience is that usually run -min is faster than min_lapw.<br>
<br>
I have a different opinion about constraining positions. I'm using this very frequently and have no problems with it.<br>
But: don't be surprised if on these constrained atoms at the end some forces appear !<div><div class="h5"><br>
<br>
On 01/28/2016 02:32 PM, Luis Ogando 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">
Dear Wien2k community (and specially Prof. Marks),<br>
<br>
Is there any situation where the "old" "mini" may present a better<br>
performance than "MSR1a" or this is an almost impossible situation ?<br>
I am working with III-V semiconductors and their heterostructures.<br>
Sometimes I am trying to optimize the heterostructure fixing the atomic<br>
positions in the "thick" layer using the correspondent optimized bulk<br>
values. If I remember correctly, Prof. Marks has criticized this<br>
procedure. Would this significantly affect the heterostructure<br>
optimization ?<br>
All the best,<br>
Luis<br>
<br>
<br>
<br></div></div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
<br>
</blockquote>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: <a href="tel:%2B43-1-58801-165300" value="+43158801165300" target="_blank">+43-1-58801-165300</a> FAX: <a href="tel:%2B43-1-58801-165982" value="+43158801165982" target="_blank">+43-1-58801-165982</a><br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/staff/tc_group_e.php" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/staff/tc_group_e.php</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br></div>