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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 eval)<br>
<br>
For spin-polarized spin orbit calculation, it should be 'y' [3,4].<br>
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[1]
<a class="moz-txt-link-freetext" href="http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf">http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf</a><br>
[2]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09872.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg09872.html</a><br>
[3]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14849.html</a><br>
[4]
<a class="moz-txt-link-freetext" href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16073.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16073.html</a><br>
<br>
<div class="moz-cite-prefix">On 10/19/2017 7:42 AM, Dr. K. C. Bhamu
wrote:<br>
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<div>Hello,<br>
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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>
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The updated query is:<br>
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target="_blank"
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<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>
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<div>The third line in case.in2 is "TETRA
0.000 (GAUSS,ROOT,TEMP,TETRA,ALL eval)".
May be he adviced to replace 0.000 by 0.101. Is it?</div>
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<div>When I initialied the case, I got two messages:</div>
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<div>NOTE: Files for -orb
(PbCrO3_fm.indm(c),inorb,dmatup/dn) must be adapted
manually<br>
Do you want to use the new structure for SO
calculations ?
(y/N)y
>>> I accepted it. is it always okay?<br>
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<div class="gmail_quote">Bhamu<br>
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