There are two solutions to the problem:
i) Do the original heusler compound in the supercell. (Change the
substituted atom back to the original, but label it with a number (Al1
or Si1), so that the symmetry remain low.
ii) Use fold2back, see unsupported software goodies at our home page.
Am 12.04.2018 um 16:56 schrieb 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
--
------------------------------------------------------
*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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