Dear Maciej Thank you very much for your swift and simple response and please apologize me for taking forever to thank you!
On Fri, Jul 1, 2016 at 7:05 PM, Maciej Polak <maciej.po...@pwr.edu.pl> wrote: > Dear Niraj, > > I don't see a simple way of writing them as decimals. However, you can > quickly adapt to the integer way of creating klist files. There are simple > algorithms of converting decimals to fractions ( > http://stackoverflow.com/questions/5124743/algorithm-for-simplifying-decimal-to-fractions) > and even simpler ones to later find the least common multiple ( > http://stackoverflow.com/questions/3154454/what-is-the-most-efficient-way-to-calculate-the-least-common-multiple-of-two-int) > of the three denominators. The fourth number (the common denominator) can > be different in each line, it doesn't matter as long as the first three > numbers divided by the fourth give you your fractional coordinates. > > A short script/program will create a perfect klist file for you, it > shouldn't take long to write one that suits your exact needs. > As far as I remember klists are fixed format (in bash awk (C would be > similar) I use something like: > *printf("%15d%5d%5d%5d%5.1f\n",$x,$y,$z,$common,2.0)*) so keep that in > mind, and don't forget to put "END" at the end. > > Best regards > > Maciej Polak > > > > > > On 07/02/2016 12:37 AM, Niraj Aryal wrote: > > 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 > > > > _______________________________________________ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://email@example.com/index.html > > > > _______________________________________________ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://firstname.lastname@example.org/index.html > > -- With regards Niraj Aryal Grad. Student Florida State University Tallahassee, Florida-32304
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