Hi,
I am trying to calculate the band structure using HSE functionals
1) SCF calculation has been carried out using nosymm=.true.
2) I have extracted K-points using kmesh.pl script available in the utility
section.I have tried using open_grid but I get the segmentation fault since
I make use of Ultrasoft PP's.
3) I have executed wannier Calculation and .nnkp file has been generated.
4) When I tried executing pw2wannier90.x I get the following error
Checking info from wannier.nnkp file
- Real lattice is ok
- Reciprocal lattice is ok
Something wrong!
numk= 512 iknum= 260
Error in routine pw2wannier90 (512):
Wrong number of k-points
I don't know how to proceed. Can you kindly spare me your time and tell me
where I might have gone wrong. Thank you so much!!
Regards
C.Hepsibah
Research Scholar
SRM IST KTR
Chennai
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