<div dir="ltr">Dear Gavin Abo,<div><br></div><div>Thank you for your kind response.</div><div>I'll check what you suggested.</div><div><br></div><div>Best,</div><div>Bang</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">2020년 4월 29일 (수) 오후 2:46, Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu">gsabo@crimson.ua.edu</a>>님이 작성:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Since visualization of the Fermi surface without SOC works and XCrySDen <br>
software shows nothing except the Brillouin zone without any problems, <br>
it is probably not an XCrySDen problem.<br>
<br>
You may want to look at the .bxsf format at:<br>
<br>
<a href="http://www.xcrysden.org/doc/XSF.html#__toc__14" rel="noreferrer" target="_blank">http://www.xcrysden.org/doc/XSF.html#__toc__14</a><br>
<br>
From that, maybe you will be able to tell if the .bxsf file is missing <br>
data or if there is a data format or data corrupt problem with the file <br>
generated by Fermi_surface.py (or its preceding steps).<br>
<br>
Is the Fermi_kpoints.py and Fermi_surface.py scripts from:<br>
<br>
<a href="https://github.com/MTD-group/Fermi-Surface" rel="noreferrer" target="_blank">https://github.com/MTD-group/Fermi-Surface</a><br>
<br>
If so, it not clear from their documentation whether or not SOC is <br>
supported by their scripts.<br>
<br>
You would probably have to contact that group for help with their scripts:<br>
<br>
<a href="https://mtd.mccormick.northwestern.edu/group/" rel="noreferrer" target="_blank">https://mtd.mccormick.northwestern.edu/group/</a><br>
<br>
There seems to be an issue with the Fermi_kpoints.py reported here:<br>
<br>
<a href="https://github.com/MTD-group/Fermi-Surface/issues/5" rel="noreferrer" target="_blank">https://github.com/MTD-group/Fermi-Surface/issues/5</a><br>
<br>
It looks like that has not been fixed on line 50 seen at:<br>
<br>
<a href="https://github.com/MTD-group/Fermi-Surface/blob/master/Fermi_kpoints.py" rel="noreferrer" target="_blank">https://github.com/MTD-group/Fermi-Surface/blob/master/Fermi_kpoints.py</a><br>
<br>
If you haven't tried the fix that was suggested on the issue webpage, <br>
you might try it to see if makes any difference.<br>
<br>
If it is a problem that comes from VASP, you would have to contact the <br>
experts for that. I see links, such as "VASP SUPPORT FORUM", "THE VASP <br>
TEAM", and "CONTACT" on website for VASP [ <a href="https://www.vasp.at" rel="noreferrer" target="_blank">https://www.vasp.at</a> ] that <br>
look like they would lead to information for contacting a VASP expert.<br>
<br>
On 4/28/2020 6:55 PM, Viridi Bang wrote:<br>
> Dear all,<br>
><br>
> I'm trying to visualize the Fermi surface using method below:<br>
><br>
> 1. python3 Fermi_kpoints.py 9 9 9<br>
> 2. SCF calculationFermi_surface.py with VASP (ISYM = -1)<br>
> 3. python3<br>
> 4. Open Xcrysden.bsxf file with Xcrysden software<br>
><br>
> When the spin-orbit coupling (SOC) is not included, there is no <br>
> problem to visualize the Fermi surface. However, when the SOC <br>
> included, Xcrysden software shows nothing except the Brillouin zone. <br>
> Can anybody advise about this?<br>
><br>
> Best,<br>
> Bang<br>
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</blockquote></div><br clear="all"><div><br></div>-- <br><div dir="ltr" class="gmail_signature"><div dir="ltr"><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px"><span style="font-weight:bold">Joonho Bang</span></p><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px"><br></p><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px">Research Professor</p><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px">Department of Energy Science</p><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px">Sungkyunkwan University</p><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px"><span style="font-size:10pt">(16419) 2066, SEOBU-RO, JANGAN-GU, SUWON-SI, GYEONGGI-DO, KOREA</span></p><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px"><span style="font-size:10pt">E-mail: <a href="mailto:joonhobang@skku.edu" target="_blank">joonhobang@skku.edu</a></span></p><p style="line-height:1.2;margin-top:0px;margin-bottom:0px;color:rgb(0,0,0);font-family:돋움;font-size:13.3333px">Tel: (+82)31-299-6995</p></div></div>