<div dir="ltr"><div><div><div><div><div><div><div><div>Dear Prof. Peter Blaha and wien2k users,<br></div> I am working on Bi2Se3 (with case.struct in the attachment) and trying to produce a parity analysis on Gamma point using irrep.My Wien2k version is 12_1.<br>
</div> After the PBE-GGA SCF, using XCrysDen I get a klist_band file only containing the Gamma point, I run:<br> x lapw1 -band <br> x irrep<br></div> And get the case.outputir file,which is OK to me.<br>
</div> However, when turn on the SOC, and run:<br> x lapw1 -band<br> x lapwso -band<br> x irrep -so<br></div> The output file outputirso gives some bands correctly but some like:<br>
2 3 2C3<br> X not equal for all elements in the class<br> 0.00+0.00i STOP: X=( 0.00004-0.03762) Xold=( 0.00002 0.00006)<br></div> I am not sure how to fix this problem.Any advice would be appreciated.<br>
</div>PS: case.outputir and case.outputirso files are also attached.<br></div> And I have drawn the band with SOC,which is consistent with previous calculations,so I guess it should be an 'irrep' problem.<br>
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