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<p>Yes, the k numbers in case.spaghetti_ene should always be in
2*pi/bohr.</p>
<p>As was stated in [1], if Ang numbers are inputted (into StructGen
of w2web), it is converted from Ang to bohr and stored always as a
bohr number in case.struct and an Ang flag is set (if that unit
type was selected in StructGen) in the file. The Ang flag in
case.struct is for StructGen, if the program sees the flag, then
StructGen converts the bohr number before StructGen displays it to
you.</p>
<p>The energy numbers in case.spaghetti_ene, however, might not
always be in eV. If you look at page 194 in section "8.23.2
Input" of the WIEN2k 19.1 usersguide [2], there is "energy switch
(1:Ry, 2:eV)" in case.insp. So the energy might be in unit of Ry
in case.spaghetti_ene if that switch was set to 1.<br>
</p>
[1] <a class="moz-txt-link-freetext"
href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg05273.html</a><br>
[2] <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>
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<div class="moz-cite-prefix">On 12/25/2019 12:06 AM, Aamir Shafique
wrote:<br>
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<blockquote type="cite"
cite="mid:CAOhsxermkN8ApN8b2M1-FVK8VEcUUESx3bVc2ETo7Ugc+pJiyA@mail.gmail.com">
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<div class="gmail_default" style="font-size:large;color:#0b5394">Dear
Govin and Oleg,</div>
<div class="gmail_default" style="font-size:large;color:#0b5394">Thank
for your reply. The k path will be still in 2pi/bohr if I used
ang (for lattice parameter) as an input. <br clear="all">
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<p class="MsoNormal"><b><span
style="font-size:13pt;color:rgb(46,116,181)">With
Best Regards, </span></b></p>
<p class="MsoNormal"><span
style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"> </span></p>
<p class="MsoNormal"><b><span
style="font-size:14pt;font-family:"Book
Antiqua",serif;color:rgb(46,116,181)">Aamir Shafique<br>
</span></b></p>
<p class="MsoNormal"><span
style="font-size:11pt;font-family:"Calibri",sans-serif;color:rgb(31,73,125)"></span></p>
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<div class="gmail_quote">
<div dir="ltr" class="gmail_attr">On Tue, Dec 24, 2019 at 8:37
PM Oleg Rubel <<a href="mailto:rubelo@mcmaster.ca"
moz-do-not-send="true">rubelo@mcmaster.ca</a>> wrote:<br>
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<blockquote class="gmail_quote" style="margin:0px 0px 0px
0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">I
would recommend using the file 'case.spaghetti_ene'. It looks
like this<br>
<br>
[rubel@gra-login1 case]$ head case.spaghetti_ene<br>
bandindex: 1<br>
-0.03869 0.00000 0.00000 0.00000 -35.66092<br>
-0.03095 0.00000 0.00000 0.00774 -35.66093<br>
-0.02321 0.00000 0.00000 0.01548 -35.66094<br>
-0.01934 0.00000 0.00000 0.01935 -35.66094<br>
-0.01548 0.00000 0.00000 0.02321 -35.66094<br>
-0.01161 0.00000 0.00000 0.02708 -35.66095<br>
-0.00967 0.00000 0.00000 0.02902 -35.66095<br>
-0.00774 0.00000 0.00000 0.03095 -35.66095<br>
-0.00580 0.00000 0.00000 0.03289 -35.66095<br>
...<br>
<br>
The column 4 is k along the path (units 2pi/bohr). The 5th
column is the <br>
energy (eV) relative to the Fermi energy.<br>
<br>
For fitting, follow Gavin's instructions (see recent posts).
In addition <br>
to that, I suggest fitting data only within 30-40 meV from the
band <br>
extremum, which is roughly kT at the room temperature. Higher
energies <br>
will not be slumped by charge carriers and thus are
irrelevant. Some <br>
bands can be quite non-parabolic. It is always good to have at
least 7 <br>
point for fitting and check if the 2nd order coefficient in
the <br>
polynomial changes if you increase the polynomial order to 4th
order.<br>
<br>
Good luck<br>
Oleg<br>
<br>
-- <br>
Oleg Rubel (PhD, PEng)<br>
Department of Materials Science and Engineering<br>
McMaster University<br>
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8,
Canada<br>
Email: <a href="mailto:rubelo@mcmaster.ca" target="_blank"
moz-do-not-send="true">rubelo@mcmaster.ca</a><br>
Tel: +1-905-525-9140, ext. 24094<br>
Web: <a href="http://olegrubel.mcmaster.ca" rel="noreferrer"
target="_blank" moz-do-not-send="true">http://olegrubel.mcmaster.ca</a><br>
<br>
-- <br>
Oleg Rubel (PhD, PEng)<br>
Department of Materials Science and Engineering<br>
McMaster University<br>
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8,
Canada<br>
Email: <a href="mailto:rubelo@mcmaster.ca" target="_blank"
moz-do-not-send="true">rubelo@mcmaster.ca</a><br>
Tel: +1-905-525-9140, ext. 24094<br>
Web: <a href="http://olegrubel.mcmaster.ca" rel="noreferrer"
target="_blank" moz-do-not-send="true">http://olegrubel.mcmaster.ca</a><br>
<br>
On 2019-Dec.-24 02:58, Aamir Shafique wrote:<br>
> Hello,<br>
> Hope you are well. I want to calculate the effective mass
at high <br>
> symmetry point but I am unable to find the Kpoint unit in
band structure <br>
> whether it is 1/bohr or 1/ang.<br>
> <br>
> *With Best Regards, *<br>
> <br>
> *Aamir Shafique<br>
> *<br>
> <br>
>
*-----------------------------------------------------------------*<br>
> *Postdoctoral fellow*<br>
> <br>
> *Physical Sciences and Engineering*<br>
> <br>
> *+****King Abdullah University of Science and Technology
*<br>
> <br>
> Thuwal 23955, Saudia Arabia.<br>
> <br>
> (*Direct*- +966 54 5351602<br>
> <br>
> **Email* – <a href="mailto:aamir.shafique@kaust.edu.sa"
target="_blank" moz-do-not-send="true">aamir.shafique@kaust.edu.sa</a>
<mailto:<a href="mailto:ukkayani@hec.gov.pk"
target="_blank" moz-do-not-send="true">ukkayani@hec.gov.pk</a>><br>
> <br>
</blockquote>
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