[Wien] Few questions about band and Fermi Surface with SOC

[Peter Blaha]

The BZ on the Bilbao server is "strange" as it does not show a "BZ", but 
a conventional reciprocal lattice unit-cell.

The problem with C-centered lattices is that the "BZ" can look VERY 
different depending on a,b,c and angle gamma and its shape could be 
completely different.
I think xcrysden is ok.  (PS: You can display the reciprocal unit cell 
in xcrysden, both in the primitiv or in the conventional settings and 
you will see the "differences".

On 04/26/2013 05:15 AM, 万博 wrote:
> Dear Prof. Blaha and wien2k users,
>            I am doing a calculation with Wien2k_11.1  on BaIrO3
> including SOC.
>            The structure of BaIrO3(C2/m, changed to B2/m according to
> the UG & mailinglist) is in the attachment, and I have a few questions
> about band and 2D Fermi Surface plotting:
>            1. When I am trying to generate the case.klist_band using
> XCrysDen, it can't find the correct spacegroup and gives a pretty
> peculiar BZ, which is nothing like the BZ of No. 12
> spacegroup(http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-kv-list?gnum=12&fig=f2omc&from=b).
> So is it still plausible to see the 3D Fermi surface with XCrysDen?
>            2. During the band plotting, I run the following commands:
>                 x lapw1 -band -p (using the .klist_band file generated
> by hand and also attached)        this works OK
>                 x lapwso -band -p
>                 It gives the errors like :
>                 forrtl: severe (67): input statement requires too much
> data, unit 9, file /home/bwan/DATA/BaIrO3/9R/LDA+SO/./LDA+SO.vector_1
>                 Anyone knows how to fix the problem?
>            3. The structure is very large containing 30 atoms in the
> unit cell, so to plot 2D-Fermi surface, I generate a klist(along {001}
> plane in the BZ) only containing 121 points.So I am wondering if this
> could work with k-points like this?
>             Any suggestions will be appreciated.
>
>             Best regards.
>
>
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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
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