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 with the FORTRAN FORMAT(A10,4I10,3F5.2,A3)
with spaces between integers to improve readability to a human eye.
The code checks for the integers to fit into the format %9i to avoid
'******' type of output. It is better than xcrysden in this respect :)
However, presently it generates an error, if the integer exceeds the
format size, but does not fix the problem.
Best regards
Oleg
--
Oleg Rubel (PhD, PEng)
Department of Materials Science and Engineering
McMaster University
JHE 359, 1280 Main Street West, Hamilton, Ontario L8S 4L8, Canada
Email: rub...@mcmaster.ca
Tel: +1-905-525-9140, ext. 24094
Web: http://olegrubel.mcmaster.ca
On 9/28/2019 3:45 AM, Gavin Abo wrote:
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]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg10637.html
On 9/24/2019 6:47 PM, Oleg Rubel wrote:
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 transform it to the wien2k *.klist format with a
divisor. When doing this, please keep in mind a fixed format for the
*.klist file. Can anyone remind the exact FORTRAN format string?
Best regards
Oleg
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10 -7 -7 -7 16 1.00
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