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kptopt in input for Wannier90

Posted: Wed Jun 10, 2020 10:58 am
by resu
Dear all,
I want to generate UKN files for Wannier90, but for particular high-symmetry points, rather than a grid or a path in the BZ. The problem is that I am not sure how kptopt should be set in .in file for that.
I have tried setting kptopt=0 and giving with kpt the k-points for which I want the UKN files, together with nkpt, but I get an error and the calculation stops (I leave the .in lines at the end of this message, also the error in log). Which is the reason for this error? What should I write in the .in file to generate UKN files for particular k-points?

Best regards.

prtwant3 2 # Call to Wannier90
w90prtunk3 1 # Print UNK files
kptopt3 0
nkpt3 6
nshiftk3 1
shiftk3 0.0 0.0 0.0
kpt3 0.0 0.0 0.0
0.0 0.5 0.0
0.5 0.5 0.0
0.0 0.0 0.5
0.0 0.5 0.5
0.5 0.5 0.5

mlwfovlp: you should give k-point in the full brillouin zone
with explicit k-points (or kptopt=3) and istwfk 1

** mlwfovlp_setup: call wannier90 library subroutine wannier_setup
Non-symmetric k-point neighbours!
Error: examine the output/error file for details