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So obviously the first line of parse_bands(scf_out_content)[1] isn't correct. If you look at the second $k$-point, it's
k = 0.0000 0.0000 0.0827 ( 5756 PWs) bands (ev):
Now you find it's actually in the first column, three elements later than the [0, 0, 0].
Expected behavior
I expect parse_bands(out_content)[1][:, 1] (or [1, :], depending on your convenion) to give the first $k$ point, and parse_bands(out_content)[2][:, 2] to give the energy levels on the first $k$ point.
Screenshots
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The text was updated successfully, but these errors were encountered:
Describe the bug
In this line in
Outputs/PWscf.jl
and the following line, the last two arguments of thereshape
calls are switched.To Reproduce
Just try this function on any output file of
pw.x
. The firstk =
line in the output file looks likeand when you run
parse_bands
on the content of that output file, you getSo obviously the first line of$k$ -point, it's
parse_bands(scf_out_content)[1]
isn't correct. If you look at the secondNow you find it's actually in the first column, three elements later than the [0, 0, 0].
Expected behavior$k$ point, and $k$ point.
I expect
parse_bands(out_content)[1][:, 1]
(or[1, :]
, depending on your convenion) to give the firstparse_bands(out_content)[2][:, 2]
to give the energy levels on the firstScreenshots
If applicable, paste screenshots to help explain your problem.
The text was updated successfully, but these errors were encountered: