<div dir="ltr"><div>Dear Prof. Gavin,</div><div><br></div><div> Thank you so much for your elaborate answer. I really appreciate it. <br></div><div>Thanks once again.</div><div><br></div><div>with best regards,<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Sat, 11 May 2024 at 20:47, Gavin Abo <<a href="mailto:gabo13279@gmail.com">gabo13279@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><u></u>
<div>
<p>To find the answer to your question, it might help to look at the
WIEN2k 23.2 source code.</p>
<p>In SRC_lapw2/fermi.F, lines 108 and 109 should have:<br>
</p>
<p> IF(myid.EQ.0) write(21,'(//,27h TEMP.-SMEARING
WITH ,f10.5,4h Ry )') &<br>
etemp<br>
</p>
<p>In x_lapw, line 979 should have:</p>
<p>21,'$file.scf2$sc$hf$updn','unknown','formatted',0</p>
<p>From the above, it looks like the file unit 21 would be a
calculation case file having the file extension .scf2*, where *
could be hf for .scf2hf for example depending on the type of
calculation being ran.</p>
<p>I would suggest setting eval as 0.0018 in case.in2, then check
the case.scf2* file(s) after lapw2 finishes running to see if it
prints</p>
<p>TEMP.-SMEARING WITH 0.0018 Ry<br>
</p>
<p>Then, do it again but with 0 in case.in2, then check the
case.scf2* file(s) to see if it prints</p>
<p>TEMP.-SMEARING WITH 0 Ry</p>
<p>or if it instead prints</p>
<p>TEMP.-SMEARING WITH 0.0018 Ry</p>
<p>The WIEN2k 23.1 (or 23.2) userguide [1] on page 160 has</p>
<p>eval when efmod is set to TEMP(S) (eval=0 will lead to
room temperature broadening, 0.0018 Ry ...<br>
</p>
<p>If I interpreted the userguide correctly, by setting eval to 0,
the program uses that as a shorter way to set 0.0018 for room
temperature broadening in units of Rydberg (Ry) such that in the
case.scf2* file you will likely find<br>
</p>
<p>TEMP.-SMEARING WITH 0.0018 Ry</p>
<p>In summary, if you inspect the case.scf2* output file, it looks
like you could determine what the program is correctly using
compared to the eval value you set.<br>
</p>
<p>[1] <a href="http://wien2k.at/reg_user/textbooks/usersguide.pdf" target="_blank">http://wien2k.at/reg_user/textbooks/usersguide.pdf</a><br>
</p>
<p>Hopefully that helps and kind regards,</p>
Gavin<br>
WIEN2k user<br>
<div><br>
</div>
<div>On 5/9/2024 8:20 AM, shamik chakrabarti
wrote:<br>
</div>
<blockquote type="cite">
<div dir="auto">Is it that we have to use either 0 or 0.0018 for
room temperature broadening? </div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 9 May 2024, 17:40
shamik chakrabarti, <<a href="mailto:shamik15041981@gmail.com" target="_blank">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">sorry the query should be eval to 0.00 or
0.0018?<br>
</div>
<br>
<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Thu, 9 May 2024 at
17:39, shamik chakrabarti <<a href="mailto:shamik15041981@gmail.com" rel="noreferrer" target="_blank">shamik15041981@gmail.com</a>>
wrote:<br>
</div>
<blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
<div dir="ltr">
<div>Dear Wien2k users,</div>
<div><br>
</div>
<div> I have a query. What is the unit of
eval in case.in2. I want to change TETRA to TEMP in
case.in2. Should I change the eval to 0.018 or kept it
to 0 ?</div>
<div><br>
</div>
<div>Looking forward to your response in this regard.</div>
<div><br>
</div>
<div>with regards,<br>
</div>
<div><br>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research
Fellow </div>
<div style="font-size:small">Department
of Physics</div>
<div style="font-size:small">Indian
Institute of Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar,
India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<br clear="all">
<br>
<span class="gmail_signature_prefix">-- </span><br>
<div dir="ltr" class="gmail_signature">
<div dir="ltr">
<div>
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div dir="ltr">
<div style="font-size:small">Dr. Shamik
Chakrabarti</div>
<div style="font-size:small">Research Fellow </div>
<div style="font-size:small">Department of
Physics</div>
<div style="font-size:small">Indian Institute of
Technology Patna</div>
<div style="font-size:small">Bihta-801103</div>
<div style="font-size:small">Patna</div>
<div style="font-size:small">Bihar, India</div>
</div>
</div>
</div>
</div>
</div>
</div>
</div>
</blockquote>
</div>
<span style="white-space:pre-wrap">
</span>
<fieldset></fieldset>
</blockquote>
</div>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div><br clear="all"><br><span class="gmail_signature_prefix">-- </span><br><div dir="ltr" class="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr"><div dir="ltr"><div dir="ltr"><div style="font-size:small">Dr. Shamik Chakrabarti</div><div style="font-size:small">Research Fellow </div><div style="font-size:small">Department of Physics</div><div style="font-size:small">Indian Institute of Technology Patna</div><div style="font-size:small">Bihta-801103</div><div style="font-size:small">Patna</div><div style="font-size:small">Bihar, India</div></div></div></div></div></div></div></div>