<div dir="ltr"><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"></div><div><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div><br><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><br></div></div></div></div></div></div></div></div></div></div></div></div></div></div></div><br><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">rubelo@mcmaster.ca</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">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">rubelo@mcmaster.ca</a><br>
Tel: +1-905-525-9140, ext. 24094<br>
Web: <a href="http://olegrubel.mcmaster.ca" rel="noreferrer" target="_blank">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">rubelo@mcmaster.ca</a><br>
Tel: +1-905-525-9140, ext. 24094<br>
Web: <a href="http://olegrubel.mcmaster.ca" rel="noreferrer" target="_blank">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">aamir.shafique@kaust.edu.sa</a> <mailto:<a href="mailto:ukkayani@hec.gov.pk" target="_blank">ukkayani@hec.gov.pk</a>><br>
> <br>
> <br>
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</blockquote></div>