Dear Wien2k experts After successful completion of scf calculation, I would like to find eigen values and eigen vectors using dense kmesh only in a small region of Brillouin Zone where interesting physics is happenning. I plan to use this information to get band structure, fermi surface etc around this region which saves a lot of time instead of sampling the whole BZ. So I am wondering if I can make case.klist file by hand to sample only the region of interest. However, I found that the kpoints in case.klist file should be written as integer and a common divisor which is a pain and even after doing so, I don't get exact k-point I want when I confirm by looking at the fractional kpoint value (in terms of reciprocal lattice) printed in case.energy file. And this is also not a displacement by reciprocal lattice vector. So obviously, I don't understand what's going on.
So, my question is: Is there a way to make lapw1 take klist expressed as just 3 number e.g (0.021,0.7,0.4) in the units of reciprocal lattice vectors so that I don't have to go through the process of writing in terms of integers and common divisor? Thank you for going through my query. I would appreciate any feedback from the community. -- With regards Niraj Aryal Grad. Student Florida State University Tallahassee, Florida-32304
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