<div dir="ltr"><div><div>Dear Gavin,<br><br></div>I got the point but I still have some doubts.<br></div><div><br></div><div>My system is half metallic. For -up it is metallic while for -dn channel it is a semiconductor.</div><div><br></div><div>So in case of semiconductor, the value of tetra in case.in2/c could be same <br></div><div>(TETRA 0.000 (GAUSS,ROOT,TEMP,TETRA,ALL <wbr> eval) <br></div><div>while for a metallic case, it should be <br></div><div>TETRA 101.0 (GAUSS,ROOT,TEMP,TETRA,ALL <wbr> eval).</div><div><br></div><div><br></div><div><br></div><div>steps followd:<br></div><div><br></div><div><div><br></div><div>runsp_lapw -p -ec 0.0001 -so -cc 0.0001 -i 300 -NI</div><div><br></div>x kgen -so : increase k-points. <br></div><div><br></div><div>Query: 1: For optical properties (assuming that for -up state it is metallic and for other it is semiconductor): <br></div><div><br>#<br>x_lapw lapw1 -p -up (with TETRA 101.0)<br>x_lapw lapw1 -p -dn (with TETRA 0.000)<br>x_lapw lapwso -up -p (with TETRA 101.0) <br>x_lapw lapw2 -p -fermi -up -so (with TETRA 101.0) <br>x_lapw lapw2 -p -fermi -dn -so (with TETRA 0.000) <br>x_lapw optic -so -up -p (with TETRA 101.0)<br>x_lapw optic -so -dn -p (with TETRA 0.000) <br>x_lapw joint -up -p (with TETRA 101.0)<br>x_lapw joint -dn -p (with TETRA 0.000)<br>addjoint_updn_lapw<br>x_lapw kram</div><div><br></div><div>Is the above steps are right? I am in doubt as there is not lapwso -dn used. <br></div><div><br></div><div>I got confused from the thread provided Prof. Peter. <br></div><div><br></div><div><br></div><div><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16552.html</a><br></div><div><br></div>where he suggested to follow:<br><br>runsp -so # spin-polarized + SO<br>x optic -up -so<br>x joint -up<br>x kram -up (n<b>o addjoint-updn</b>)<br><br>provided that I use "joint.f" provided in above thread. <br><br>As he also did not mention lapw1, lapwso, lapw2, etc. <tt><br></tt><div><pre style="margin:0em"><tt><br></tt></pre></div><div><br></div><div>Please correct me in above steps. <br></div><div><br></div><div><br></div><div>Next query is for band structure:</div><div> <br></div><div><br></div><div>Query: 2 For bands<br></div><div><br></div><div>I followed below steps to calculate the dispersion curve:</div><br><div><br>x_lapw lapw1 -band -p -up<br>x_lapw lapw1 -band -p -dn<br>x_lapw lapwso -p -up >>> I did not use lapwso -dn as it is not supported.<br>x_lapw lapw2 -so -band -qtl -p -up<br>x_lapw lapw2 -so -band -qtl -p -dn<br>x_lapw spaghetti -so -p -up<br>x_lapw spaghetti -so -p -dn<br></div><div>(results are same when I use -c with lapw1, lapw2 and lapwso; tested as it used case.in2c file)<br></div><div><br></div><div><br></div><div>The system is PbCrO3. For -sp (without -so) case it is semiconductor for -up state while metallic for -dn state.</div><div> <br></div><div>In case of -sp+-so (with above steps), it is metallic for both stated (-up and -dn). <br></div><div><br></div><div>Where have I mistaken?</div><div><br></div><div><br></div><div><br></div><br><div>Kind regards</div><div><br></div><div>Bhamu<br></div><br><div class="gmail_extra"><div><div class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><br></div></div></div></div></div></div></div></div>
<br><div class="gmail_quote">On Fri, Oct 20, 2017 at 5:53 AM, 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:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div bgcolor="#FFFFFF">
See eval on page 135 in section "7.8.3 Input" of the WIEN2k 17.1
usersguide [1] where it states:<br>
<br>
"if efmod is set to TETRA, eval .ge. 100 specifies the use of the
standard tetrahedron method instead of the modified one"<br>
<br>
If eval is 0.101, then it is less than 100. Whereas, if eval is
101, then it is greater than 100. So for a metallic [2], it should
be:<br>
<br>
TETRA 101.0 (GAUSS,ROOT,TEMP,TETRA,ALL <wbr> eval)<br>
<br>
For spin-polarized spin orbit calculation, it should be 'y' [3,4].<br>
<br>
[1]
<a class="gmail-m_-333637481728601931moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://susi.theochem.tuwien.<wbr>ac.at/reg_user/textbooks/<wbr>usersguide.pdf</a><br>
[2]
<a class="gmail-m_-333637481728601931moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09872.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg09872.html</a><br>
[3]
<a class="gmail-m_-333637481728601931moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg14849.html</a><br>
[4]
<a class="gmail-m_-333637481728601931moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16073.html" target="_blank">https://www.mail-archive.com/<wbr>wien@zeus.theochem.tuwien.ac.<wbr>at/msg16073.html</a><br>
<br>
<div class="gmail-m_-333637481728601931moz-cite-prefix">On 10/19/2017 7:42 AM, Dr. K. C. Bhamu
wrote:<br>
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<div>Hello,<br>
</div>
<br>
</div>
Sorry for interrupting you. The last email was in the draft
and sent by mistake. As I already know the solution of two
queries among them.<br>
<br>
<br>
</div>
The updated query is:<br>
<br>
<div>
<div>
<div>
<div class="gmail_extra">
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<div class="gmail-m_-333637481728601931gmail-m_1118649886382547717gmail-m_1725675120186921667gmail_signature">
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<div dir="ltr"><br>
<div><span style="font-size:12.8px"><a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16510.html" target="_blank">https://www.mail-archive.com/w<wbr>ien@zeus.theochem.tuwien.ac.at<wbr>/msg16510.html</a><br>
</span></div>
<div><br>
<pre style="margin:0em">2b) when you want mesh for optical calculations to be finer, do:
x kgen -so (to generate finer mesh)
in third line in case.in2, <b>change value of TETRA to be 101</b> >> what does he mean by changing the value of TETRA?</pre>
<span style="font-size:12.8px"></span></div>
<div dir="ltr"><span style="font-size:12.8px"><br>
</span></div>
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<div><br>
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<div>The third line in case.in2 is "TETRA
0.000 (GAUSS,ROOT,TEMP,TETRA,ALL <wbr> eval)".
May be he adviced to replace 0.000 by 0.101. Is it?</div>
<div><br>
</div>
<div><br>
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<div><br>
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<div><br>
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<div>When I initialied the case, I got two messages:</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div><br>
</div>
<div>NOTE: Files for -orb
(PbCrO3_fm.indm(c),inorb,<wbr>dmatup/dn) must be adapted
manually<br>
Do you want to use the new structure for SO
calculations ?
(y/N)y <wbr>
>>> I accepted it. is it always okay?<br>
</div>
<div><br>
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<div class="gmail_quote">Bhamu<br>
</div>
</div>
</div>
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