[Pw_forum] Electronic band structure error
cjfoss at umass.edu
Thu Sep 17 23:36:39 CEST 2015
This is a second message of two because the first mail I attached some
input files that exceeded the maximum message body of 200KB.
I am trying to obtain electronic band data for graphene for a dense grid of
126040 kpoints. I have done this successfully along symmetry paths for
plotting the band structure, but I also want to use the data as input to a
BTE for electronic transport which requires a dense grid.
My input file for the band calculation is the same as the scf input file
with the following changes/additions:
changed to calculation='bands' in the &control card
added nbnd=16 in the &system card
and lastly I list my desired kpoints in the K_POINTS card. The kpoints are
listed in scientific format and are all positive.
Upon running the code I get this error:
Error in routine card_kpoints (1):
end of file while reading tpiba k points
// A snip-it from the input file where the kpoints are list is here:
2.9296875000000000e-03 9.7656250000000000e-04 0.0000000000000000e+00
3.4546874999999999e-03 9.7656250000000000e-04 0.0000000000000000e+00
2.4046875000000001e-03 9.7656250000000000e-04 0.0000000000000000e+00
2.9296875000000000e-03 1.5015624999999999e-03 0.0000000000000000e+00
I have double checked the number 126040 to make sure it is the actual total
number of kpoints and it appears to be correct.
I have tried searching the source files for pw.x for where this error
statement is being printed but I have yet to find it. If someone can point
me to which file is printing this error it'd be greatly appreciated.
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