[Wien] Symmetry points in band structure

[Seyyed Mojtaba Alavi Sadr]

Hi,

I want to plot the band structure of Co(2) Ti Al(x) Si(1-x) compounds with
x=0, 0.25, 0.5 (Full-heusler compounds). The space group of parent
compound, i.e. x=0, is Fm_3m(#225). To simulate compounds with x=0.25 and
x=0.5 from the parent compound with x=0, the supercell program was used.
Then the x-sgroup program chose space group Pm-3m(#221) for x=0.25 and
P4/mmm(#123) for 0.5. Everything is ok to this stage.

Now, I want to compare the band structure of above compounds. So I need to
have band structure of them along a set of specific symmetry directions,
for example:  R – gamma – X – M – gamma. So I have to choose these points
manually by XCrysden. But some points are not common in compound with x=0,
0.25, 0.5 as there are not some points in all of understudied compounds
(for example: I could not find "R" point in compound with x=0).

Could you please help me to solve this problem?

Thank you


-- 
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*Seyyed Mojtaba AlaviSadr*
*Assistant professor of condensed matter physics *
*(Head of Basic Sciences Dept.)Department of Basic Sciences,
Birjand University of Technology *
*Tel.: +98 56 32391298*
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