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
r3-m_92.outputirso_1
Description: Binary data
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