<div dir="ltr"><div><br> I just wanted to learn the method, <br><br>Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing "vec2old_lapw: Command not found" and at the end "Unmatched "." . Is it everything fine?<br></div><div><br><br></div><div>Thanks,<br></div><br><br></div><div class="gmail_extra"><br clear="all"><div><div class="gmail_signature"><b>Soumen Kumar Bag</b><div><b>Physical Science Dept.</b></div><div><b>IISC</b></div><div><br></div></div></div>
<br><div class="gmail_quote">On Fri, Jun 5, 2015 at 1:57 PM, Elias Assmann <span dir="ltr"><<a href="mailto:elias.assmann@gmail.com" target="_blank">elias.assmann@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">-----BEGIN PGP SIGNED MESSAGE-----<br>
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Soumen,<br>
<br>
On 06/05/2015 09:40 AM, Soumen Bag wrote:<br>
> This time  i am getting '*Error in Vorb*' at second iteration. I<br>
> used following initializations switch.<br>
<br>
You might try giving a little more information … (Error message?<br>
.inorb?  .indm?)<br>
<br>
As a wild guess, I conjecture that you forgot the case.indm file.<br>
<br>
Also, are you calculating SrVO₃ with LDA+U just to learn the method?<br>
If you are actually interested in results, I should add that the<br>
method does not make much sense for this material.<br>
<br>
<br>
        Elias<br>
<br>
<br>
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