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filkf and filqf 
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Joined: Mon May 13, 2019 10:49 am
Posts: 6
University: ITU, Lahore
Post filkf and filqf
Hi EPW community;
How we can generate files for filkf and filqf like below. I have taken this from an example. But when I generate my grid using wannier kmesh.pl, xcrysden or use some existed kpath.py. I cant generate the file like this and code did't give me reuslt. Thanks in avdance.
100 crystal
0.5 0.5 0.5 0.01
0.49 0.49 0.49 0.01
0.48 0.48 0.48 0.01
0.47 0.47 0.47 0.01
0.46 0.46 0.46 0.01
0.45 0.45 0.45 0.01
0.44 0.44 0.44 0.01
0.43 0.43 0.43 0.01
0.42 0.42 0.42 0.01
0.41 0.41 0.41 0.01
0.4 0.4 0.4 0.01
0.39 0.39 0.39 0.01
0.38 0.38 0.38 0.01
0.37 0.37 0.37 0.01
0.36 0.36 0.36 0.01
0.35 0.35 0.35 0.01
0.34 0.34 0.34 0.01
0.33 0.33 0.33 0.01
0.32 0.32 0.32 0.01
0.31 0.31 0.31 0.01
0.3 0.3 0.3 0.01
0.29 0.29 0.29 0.01
0.28 0.28 0.28 0.01
0.27 0.27 0.27 0.01
0.26 0.26 0.26 0.01
0.25 0.25 0.25 0.01
0.24 0.24 0.24 0.01
0.23 0.23 0.23 0.01
0.22 0.22 0.22 0.01
0.21 0.21 0.21 0.01
0.2 0.2 0.2 0.01
0.19 0.19 0.19 0.01
0.18 0.18 0.18 0.01
0.17 0.17 0.17 0.01
0.16 0.16 0.16 0.01
0.15 0.15 0.15 0.01
0.14 0.14 0.14 0.01
0.13 0.13 0.13 0.01
0.12 0.12 0.12 0.01
0.11 0.11 0.11 0.01
0.1 0.1 0.1 0.01
0.09 0.09 0.09 0.01
0.08 0.08 0.08 0.01
0.07 0.07 0.07 0.01
0.06 0.06 0.06 0.01
0.05 0.05 0.05 0.01
0.04 0.04 0.04 0.01
0.03 0.03 0.03 0.01
0.02 0.02 0.02 0.01
0.01 0.01 0.01 0.01
0.0 0.0 0.0 0.01
0.0 0.01 0.01 0.01
0.0 0.02 0.02 0.01
0.0 0.03 0.03 0.01
0.0 0.04 0.04 0.01
0.0 0.05 0.05 0.01
0.0 0.06 0.06 0.01
0.0 0.07 0.07 0.01
0.0 0.08 0.08 0.01
0.0 0.09 0.09 0.01
0.0 0.1 0.1 0.01
0.0 0.11 0.11 0.01
0.0 0.12 0.12 0.01
0.0 0.13 0.13 0.01
0.0 0.14 0.14 0.01
0.0 0.15 0.15 0.01
0.0 0.16 0.16 0.01
0.0 0.17 0.17 0.01
0.0 0.18 0.18 0.01
0.0 0.19 0.19 0.01
0.0 0.2 0.2 0.01
0.0 0.21 0.21 0.01
0.0 0.22 0.22 0.01
0.0 0.23 0.23 0.01
0.0 0.24 0.24 0.01
0.0 0.25 0.25 0.01
0.0 0.26 0.26 0.01
0.0 0.27 0.27 0.01
0.0 0.28 0.28 0.01
0.0 0.29 0.29 0.01
0.0 0.3 0.3 0.01
0.0 0.31 0.31 0.01
0.0 0.32 0.32 0.01
0.0 0.33 0.33 0.01
0.0 0.34 0.34 0.01
0.0 0.35 0.35 0.01
0.0 0.36 0.36 0.01
0.0 0.37 0.37 0.01
0.0 0.38 0.38 0.01
0.0 0.39 0.39 0.01
0.0 0.4 0.4 0.01
0.0 0.41 0.41 0.01
0.0 0.42 0.42 0.01
0.0 0.43 0.43 0.01
0.0 0.44 0.44 0.01
0.0 0.45 0.45 0.01
0.0 0.46 0.46 0.01
0.0 0.47 0.47 0.01
0.0 0.48 0.48 0.01
0.0 0.49 0.49 0.01


Thu Oct 17, 2019 8:07 am
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Joined: Tue Mar 21, 2017 7:11 pm
Posts: 16
University: BinghamtonUniversity
Post Re: filkf and filqf
Hi Osama,

This can be done through pw.x (for a scf calculation) with the following modifications in the input (test.in).

(1) verbosity = 'high'
(2)
K_POINTS crystal_b
3
0.5000 0.500 0.500 50
0.0000 0.000 0.000 50
0.0000 0.500 0.500 1

(3) run your test.in,
pw.x <test.in

after when the k-points are printed with pw.x, you can kill your job (do not need to finish the calculation). You can now copy the k-points to make in this format. I know this needs some exercise, but works if you do not have any scripts to generate the k-points along a path.

Best,
Hari Paudyal
SUNY Binghamton


Mon Oct 28, 2019 10:23 pm
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