<div dir="ltr">Dear Gavin, <div><br></div><div>Thanks for your reply.</div><div><br></div><div>Let me install the version 17.1 and check. Will inform if any other problem persists.</div><div><br></div><div>Regards,</div><div><br></div><div>Lokanath</div></div><div id="DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2"><br>
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</table><a href="#DAB4FAD8-2DD7-40BB-A1B8-4E2AA1F9FDF2" width="1" height="1"></a></div><div class="gmail_extra"><br><div class="gmail_quote">On Sat, Oct 7, 2017 at 12:18 PM, Gavin Abo <span dir="ltr"><<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">First, WIEN2k 14.1 is expected to essentially give incorrect results for optical property calculations (because the normalization was not correct). Thus, the bug reports:<br>
<br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16011.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16011.html</a><br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg15724.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg15724.html</a><br>
<br>
Thus, to use the corrected code, you would have to use WIEN2k 17.1. However, there seems to still be a slight bug in WIEN2k 17.1 with just a spin-polarized SO optic calculation as was recently discussed (where the results are off by a factor of 2):<br>
<br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16524.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16524.html</a><br>
<br>
Second, see section "5.10.12 addjoint-updn_lapw" of the WIEN2k 17.1 usersguide on page 102. It states there that this is only used with a spin-polarized calculation (runsp_lapw) when it says:<br>
<br>
"It should be called for spin-polarized optics calculations ..."<br>
<br>
So, you don't use it with a non-spin polarized calculation (run_lapw).<br>
<br>
The addjoint-updn_lapw is also not used with SO calculations [ <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg07551.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg07551.html</a> ]:<br>
<br>
run_lapw -so<br>
runsp_lapw -so<br>
<br>
I suggest that you read the post about how Imag(epsilon) can be plotted separately, but not the Real(epsilon):<br>
<br>
<a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12116.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg12116.html</a><span class="im HOEnZb"><br>
<br>
On 10/6/2017 11:34 PM, lokanath patra wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
So what I understood is:<br>
If I want to calculate the total optical properties of the compound, I have to run addjoint_updn -lapw then I should proceed with x kram.<br>
If I want to calculate the spin resolved optical properties, then I have to run x joint -up/dn and then x kram -up/dn. No need to run addjoint_updn -lapw.<br>
(I am using Wien2k version 14.1)<br>
<br>
Correct me if I am wrong.<br>
<br>
Regards,<br>
Lokanath.<br>
</blockquote></span><div class="HOEnZb"><div class="h5">
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</div></div></blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr">Lokanath Patra<div>Ph.D Scholar</div><div>Dept. of Physics</div><div>School of Applied and Basic Sciences</div><div>Central University of Tamil Nadu</div><div>Thiruvarur</div><div>Tamil Nadu - 610101</div><div>Ph no - +91-8675834507</div></div></div>
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