Thanks a lot for the format references, Gavin!
The fold.m is now updated to generate case.klist_band file:
https://github.com/rubel75/fold2Bloch-VASP/blob/master/utils/fold.m
The sample case.klist_band file is attached. I used MATLAB format
'%10i %9i %9i %9i %9i %4.2f'
This should be compatible
Regarding *.klist file, the *.klist_band [1] format should be in
SRC_lapw1/inilpw.f as I recall [2,3].
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14331.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08050.html
[3]
Dear Oleg,
thank you for your help!
Your advice was very useful for me and now my problem is resolved.
Over time, I would like to realize an automation of individual selecting the
divider for different sectors of the k-path.
For example, it will be useful for path consisting points Gamma and M
Dear Artem,
thanks for sharing the modification.
use it for non-symmetric paths. When I choose the path: [-4/3; 2/3; 1/2]
– [-1/3; 2/3;1/2] – [2/3;2/3;1/2]
in fold.m and use obtained k-points for forming .klist_band, ubs_dots.m
cannot find any k-points on
There are 2 reasons:
1) f2b will
Dear Oleg,
thank you very much for your reply.
Actually I have already made some quick fixes in the script of your utility for
folding a k-path
to use it with Wien2k. I successfully applied it for unfolding the GKM path,
but I cannot
use it for non-symmetric paths. When I choose the path:
Dear Artem,
It is very true that determining a k-path in a generic case is not that
straightforward. Here is a utility that does the job
https://github.com/rubel75/fold2Bloch-VASP/blob/master/utils/fold.m
Its output contains fractional coordinates of k-points. There will be a
bit of work to
Dear Wien2K users,
I have some difficulties with using fold2Bloch for nonsymmetric paths
in the first Brillouin zone. Let’s consider the simple case of
graphene supercell with size 2x2x1. In this case the first Brillouin
zone represents a hexagon with three points of high symmetry:
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