[Pw_forum] Electronic band structure error

Cameron Foss 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.

Best regards,
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150917/13da7f01/attachment.html>

More information about the users mailing list