[Wien] Manually generate klist file

[Niraj Aryal]

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.polak at 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
>
>
>
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-- 
With regards

Niraj Aryal
Grad. Student
Florida State University
Tallahassee, Florida-32304
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