<div dir="ltr"><div><div><div><div>Dear Tran Sir,<br><br></div>Plz also confirm that while doing the single iteration to generate .r2v & .vresp files during initialization of mbj with SO the command should be runsp_lapw -so -NI -i 1. Also plz clarify if some other changes are needed during initialisation and running of mBJ with SO.<br>
<br></div>Thanking you,<br></div>Yours sincerely<br></div>Saurabh Samant<br></div><div class="gmail_extra"><br><br><div class="gmail_quote">On Fri, Nov 22, 2013 at 12:26 PM, <span dir="ltr"><<a href="mailto:tran@theochem.tuwien.ac.at" target="_blank">tran@theochem.tuwien.ac.at</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">yes<div><div class="h5"><br>
<br>
On Fri, 22 Nov 2013, saurabh samant wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear WIEN2k authors & users,<br>
<br>
I am doing spin-polarized GGA+SO+mbj calculations. After running GGA, initializing and running SO, I initialized mBJ, run the single iteration, saved lapw,<br>
initialized mBJ again, changed the mixing scheme. At the end, to include SO in mBJ, should the command to run mBJ SCF calculation is runsp_lapw -so. Plz confirm<br>
it.<br>
<br>
Thanking you,<br>
Yours sincerely,<br>
Saurabh Samant<br>
<br>
<br>
</blockquote></div></div>
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