[Wien] band structure

Mary White us.white at yahoo.com
Fri Apr 13 16:27:50 CEST 2007


Dear users,
           I have some problems when I calculate the energy band. The space group is 152_P3121,which is hexagonal cell.
           The scf is OK. But the band in some special k-points that is in a small range is abnormal. Almost enery bands in the same range have very low values,which are much lower than the energy of nearby k-points. There is something wrong with it. But I don't know why. Whether it is concerned with the E-parameter in case.in1.If any one know,please help me.
          Any comments will be appreciated. Thank you in advance.
   
                                                                                                                  Mary White

       
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