From viridibang at gmail.com  Wed Apr 29 02:55:10 2020
From: viridibang at gmail.com (Viridi Bang)
Date: Wed, 29 Apr 2020 09:55:10 +0900
Subject: [xcrysden] Fermi surface visualization with SOC
Message-ID: <CAH=uC8mwNy3hYdCWi_C9rS_0V3qf0SvTT7S_YEmC4FMPFeJV=w@mail.gmail.com>

Dear all,

I'm trying to visualize the Fermi surface using method below:

1. python3 Fermi_kpoints.py 9 9 9
2. SCF calculation with VASP (ISYM = -1)
3. python3 Fermi_surface.py
4. Open Xcrysden.bsxf file with Xcrysden software

When the spin-orbit coupling (SOC) is not included, there is no problem to
visualize the Fermi surface. However, when the SOC included, Xcrysden
software shows nothing except the Brillouin zone. Can anybody advise
about this?

Best,
Bang
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From gsabo at crimson.ua.edu  Wed Apr 29 07:46:07 2020
From: gsabo at crimson.ua.edu (Gavin Abo)
Date: Tue, 28 Apr 2020 23:46:07 -0600
Subject: [xcrysden] Fermi surface visualization with SOC
In-Reply-To: <CAH=uC8mwNy3hYdCWi_C9rS_0V3qf0SvTT7S_YEmC4FMPFeJV=w@mail.gmail.com>
References: <CAH=uC8mwNy3hYdCWi_C9rS_0V3qf0SvTT7S_YEmC4FMPFeJV=w@mail.gmail.com>
Message-ID: <6b84fb77-3ba3-03db-dfce-95cff882e3bc@crimson.ua.edu>

Since visualization of the Fermi surface without SOC works and XCrySDen 
software shows nothing except the Brillouin zone without any problems, 
it is probably not an XCrySDen problem.

You may want to look at the .bxsf format at:

http://www.xcrysden.org/doc/XSF.html#__toc__14

 From that, maybe you will be able to tell if the .bxsf file is missing 
data or if there is a data format or data corrupt problem with the file 
generated by Fermi_surface.py (or its preceding steps).

Is the Fermi_kpoints.py and Fermi_surface.py scripts from:

https://github.com/MTD-group/Fermi-Surface

If so, it not clear from their documentation whether or not SOC is 
supported by their scripts.

You would probably have to contact that group for help with their scripts:

https://mtd.mccormick.northwestern.edu/group/

There seems to be an issue with the Fermi_kpoints.py reported here:

https://github.com/MTD-group/Fermi-Surface/issues/5

It looks like that has not been fixed on line 50 seen at:

https://github.com/MTD-group/Fermi-Surface/blob/master/Fermi_kpoints.py

If you haven't tried the fix that was suggested on the issue webpage, 
you might try it to see if makes any difference.

If it is a problem that comes from VASP, you would have to contact the 
experts for that.? I see links, such as "VASP SUPPORT FORUM", "THE VASP 
TEAM",? and "CONTACT" on website for VASP [ https://www.vasp.at ] that 
look like they would lead to information for contacting a VASP expert.

On 4/28/2020 6:55 PM, Viridi Bang wrote:
> Dear all,
>
> I'm trying to visualize the Fermi surface using method below:
>
> 1. python3 Fermi_kpoints.py 9 9 9
> 2. SCF calculationFermi_surface.py with VASP (ISYM = -1)
> 3. python3
> 4. Open Xcrysden.bsxf file with Xcrysden software
>
> When the spin-orbit coupling (SOC) is not included, there is no 
> problem to visualize the Fermi surface. However, when the SOC 
> included, Xcrysden software shows nothing?except?the Brillouin zone. 
> Can anybody advise about?this?
>
> Best,
> Bang

From viridibang at gmail.com  Wed Apr 29 08:24:36 2020
From: viridibang at gmail.com (Viridi Bang)
Date: Wed, 29 Apr 2020 15:24:36 +0900
Subject: [xcrysden] Fermi surface visualization with SOC
In-Reply-To: <6b84fb77-3ba3-03db-dfce-95cff882e3bc@crimson.ua.edu>
References: <CAH=uC8mwNy3hYdCWi_C9rS_0V3qf0SvTT7S_YEmC4FMPFeJV=w@mail.gmail.com>
	<6b84fb77-3ba3-03db-dfce-95cff882e3bc@crimson.ua.edu>
Message-ID: <CAH=uC8kfAeUpB_8VmHcFOjqxd5BAe-C7rYxMeBomKaKo-U6u5Q@mail.gmail.com>

Dear Gavin Abo,

Thank you for your kind response.
I'll check what you suggested.

Best,
Bang

2020? 4? 29? (?) ?? 2:46, Gavin Abo <gsabo at crimson.ua.edu>?? ??:

> Since visualization of the Fermi surface without SOC works and XCrySDen
> software shows nothing except the Brillouin zone without any problems,
> it is probably not an XCrySDen problem.
>
> You may want to look at the .bxsf format at:
>
> http://www.xcrysden.org/doc/XSF.html#__toc__14
>
>  From that, maybe you will be able to tell if the .bxsf file is missing
> data or if there is a data format or data corrupt problem with the file
> generated by Fermi_surface.py (or its preceding steps).
>
> Is the Fermi_kpoints.py and Fermi_surface.py scripts from:
>
> https://github.com/MTD-group/Fermi-Surface
>
> If so, it not clear from their documentation whether or not SOC is
> supported by their scripts.
>
> You would probably have to contact that group for help with their scripts:
>
> https://mtd.mccormick.northwestern.edu/group/
>
> There seems to be an issue with the Fermi_kpoints.py reported here:
>
> https://github.com/MTD-group/Fermi-Surface/issues/5
>
> It looks like that has not been fixed on line 50 seen at:
>
> https://github.com/MTD-group/Fermi-Surface/blob/master/Fermi_kpoints.py
>
> If you haven't tried the fix that was suggested on the issue webpage,
> you might try it to see if makes any difference.
>
> If it is a problem that comes from VASP, you would have to contact the
> experts for that.  I see links, such as "VASP SUPPORT FORUM", "THE VASP
> TEAM",  and "CONTACT" on website for VASP [ https://www.vasp.at ] that
> look like they would lead to information for contacting a VASP expert.
>
> On 4/28/2020 6:55 PM, Viridi Bang wrote:
> > Dear all,
> >
> > I'm trying to visualize the Fermi surface using method below:
> >
> > 1. python3 Fermi_kpoints.py 9 9 9
> > 2. SCF calculationFermi_surface.py with VASP (ISYM = -1)
> > 3. python3
> > 4. Open Xcrysden.bsxf file with Xcrysden software
> >
> > When the spin-orbit coupling (SOC) is not included, there is no
> > problem to visualize the Fermi surface. However, when the SOC
> > included, Xcrysden software shows nothing except the Brillouin zone.
> > Can anybody advise about this?
> >
> > Best,
> > Bang
> _______________________________________________
> XCrySDen mailing list
> XCrySDen at democritos.it
> http://www.democritos.it/mailman/listinfo/xcrysden
>


-- 

Joonho Bang


Research Professor

Department of Energy Science

Sungkyunkwan University

(16419) 2066, SEOBU-RO, JANGAN-GU, SUWON-SI, GYEONGGI-DO, KOREA

E-mail: joonhobang at skku.edu

Tel: (+82)31-299-6995
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