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Dear Niraj,<br>
<br>
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
(<a class="moz-txt-link-freetext" href="http://stackoverflow.com/questions/5124743/algorithm-for-simplifying-decimal-to-fractions">http://stackoverflow.com/questions/5124743/algorithm-for-simplifying-decimal-to-fractions</a>)
and even simpler ones to later find the least common multiple
(<a class="moz-txt-link-freetext" href="http://stackoverflow.com/questions/3154454/what-is-the-most-efficient-way-to-calculate-the-least-common-multiple-of-two-int">http://stackoverflow.com/questions/3154454/what-is-the-most-efficient-way-to-calculate-the-least-common-multiple-of-two-int</a>)
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.<br>
<br>
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.<br>
As far as I remember klists are fixed format (in bash awk (C would
be similar) I use something like: <i>printf("%15d%5d%5d%5d%5.1f\n",$x,$y,$z,$common,2.0)</i>)
so keep that in mind, and don't forget to put "END" at the end.<br>
<br>
Best regards<br>
<br>
Maciej Polak<br>
<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 07/02/2016 12:37 AM, Niraj Aryal
wrote:<br>
</div>
<blockquote
cite="mid:CAKGiQ6uibpG+GaSQcQMqwATdj2jd-wN3BWLQ_8FO2oupA9dxWw@mail.gmail.com"
type="cite">
<div dir="ltr">
<div>
<div>Dear Wien2k experts<br>
</div>
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.<br>
<br>
So, my question is: <br>
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? <br>
<br>
</div>
Thank you for going through my query. I would appreciate any
feedback from the community.<br>
<div><br clear="all">
<div>
<div><br>
-- <br>
<div class="gmail_signature"
data-smartmail="gmail_signature">
<div dir="ltr">With regards<br>
<br>
Niraj Aryal<br>
Grad. Student
<div>Florida State University</div>
<div>Tallahassee, Florida-32304<br>
<br>
</div>
</div>
</div>
</div>
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<br>
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