[Pw_forum] nscf calculations

Dimpy Sharma dimpy.sharma at tyndall.ie
Wed Mar 24 12:46:54 CET 2010


Hi there,

I have submitted my input file for nscf calcuation with 22 kpoints ( for the first brilloiun zone from kpoint from k=0 to 0.47) however in the output file of nscf , it calcuates the eigenvalues at k points 0,0.148,0.2960..3.1076 .Thus while plotting the band diagram my kvectir range becomes upto 3.1076. May I know why it happen? and to calculate the eigenvalues only on the given kpoints in th input file?

Thanks

Dimpy

Dimpy Sharma(Msc Nanotechnology
              PhD)
UCC
Ireland
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