[Wien] Manually generate klist file

[Maciej Polak]

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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