Re: [Wien] Symmetry points in band structure

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.

[Wien] Symmetry points in band structure

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