[Wien] Questions about imposing external magnetic field on no-magnetic system

[Peng Bingrui]

Dear professor Blaha

Thank you very much for your suggestions. However, I'm still kind of confused, because my purpose is to see the change of band structure under external magnetic field, and l'm wondering whether NMR calculation can do this ? I'm sorry for my limited knowledge as an undergraduate student.

Sincerely yours,
Bingrui Peng
from the Department of Physics, Nanjing University, China

________________________________
From: Wien <wien-bounces at zeus.theochem.tuwien.ac.at> on behalf of pieper <pieper at ifp.tuwien.ac.at>
Sent: Wednesday, July 12, 2017 1:15:41 AM
To: A Mailing list for WIEN2k users
Subject: Re: [Wien] Questions about imposing external magnetic field on no-magnetic system

In case no one has answered this up to now:

ad 1) The procedure itself is ok. You might want switch on SO first and
converge that without the orbital potential to establish a zero-field
base line. Remember to put in LARGE fields - your off-the-shelf lab
field of 10 T will not show up at any energy precision you can achieve.
Estimate the energy of 1 mu_B in 10 T field in Ry units to see that.

Note that your not-so-recent version of Wien2k is not the best for the
task. The latest version is 17.1. With 16.1 came the NMR package which
should be much better suited to calculate the effects of a magnetic
field.

ad 2) If you apply a magnetic field experimentally in the lab you do it
at all atoms. I suppose you want to model that situation. imho it makes
little sense to exempt one or two of your atoms from the field.

Good luck

---
Dr. Martin Pieper
Karl-Franzens University
Institute of Physics
Universitätsplatz 5
A-8010 Graz
Austria
Tel.: +43-(0)316-380-8564


Am 10.07.2017 12:20, schrieb Peng Bingrui:
> Dear professor Blaha and WIEN2K users
>
> I'm running WIEN2K of 14 version on Linux system. I'm going to impose
> external magnetic field on LaPtBi, a no-magnetic material. The
> procedure that I'm going to use is :
>
> 1、Do a no-SO calculation : runsp_c_lapw.
>
> 2、Do a SO calculation : runsp_c_lapw -so -orb, while including
> external magnetic field as orbital potential in the same time.
>
> My questions are:
>
> 1、Whether this procedure is OK ? If it is not OK, what is the right
> one ?
>
> 2、Which atoms and which orbitals should I treat with orbital
> potential ? The electron configurations of these 3 atoms are: La (5d1
> 6s2) ;  Pt  (4f14 5d9 6s1); Bi (4f14 5d10 6s2 6p3).
>
> Thanks very much for your attention.
>
> Sincerely yours,
>
> Bingrui Peng
>
> from the Department of Physics, Nanjing University, China
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
_______________________________________________
Wien mailing list
Wien at zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20170715/672919a8/attachment.html>