[Wien] Confused irreducible representation

大海无边 915099571 at qq.com
Sat May 7 03:47:18 CEST 2016


Dear wieners:
        I'm sorry to disturb but currently I've encounted something strange when I executed calculation of the IREEP. Follows the users' guide, I set IPR=1 in case.inso because it is a nonmagnetic case in my  calculation. Then after the following expressions
x lapw1 -p -band
x lapwso -p -band
x irrep -p  -so
I get case.outputirso_x (x=1,2,to,...) files which records the  irreducible representation  for each k point. But among some of these files,
something seems odd shows as:

  5  2 -3.653632 2.00-0.00i  1.00-0.00i -0.00+0.00i -2.00+0.00i -1.00+0.00i  0.00-0.00i =G4-
  7  2 -1.654330 2.00+0.00i  0.82+0.00i -0.00+0.00i -2.00-0.00i -0.82-0.00i  0.00-0.00i ??
  9  2 -1.641674 2.00-0.00i  0.89-0.00i -0.00-0.00i -2.00+0.00i -0.89+0.00i  0.00+0.00i ??
....
The attachment gives a complete information may be useful, and any comments and ideas will be appreciated.
Dexi Shao
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