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