[Wien] A problem with irrep +so

万博 arrinas at gmail.com
Thu May 9 08:30:16 CEST 2013


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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