I am trying to run the example Ni-magnetic-response included in Elk. Running it with
vecql
0.15 0.15 0.0
results in the error “q-vector incommensurate with k-point grid”. The example file has ngridk 10 10 10 with vkloff 0.5 0.5 0.5.
This might be a stupid question but in what way is the q-vector and the grid "incommensurate"? Can someone please help me understand this error and correct it?
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I think the easiest way to omit this problem, is to run the example as it is and check the "QPOINTS.OUT" file. There should appear a list of used q-points, from which you can select one, which is closest to your chosen q-point
vecql
0.15 0.15 0.0
Best regards,
Mike
If you would like to refer to this comment somewhere else in this project, copy and paste the following link:
I am trying to run the example Ni-magnetic-response included in Elk. Running it with
vecql
0.15 0.15 0.0
results in the error “q-vector incommensurate with k-point grid”. The example file has ngridk 10 10 10 with vkloff 0.5 0.5 0.5.
This might be a stupid question but in what way is the q-vector and the grid "incommensurate"? Can someone please help me understand this error and correct it?
Dear ebero,
I think the easiest way to omit this problem, is to run the example as it is and check the "QPOINTS.OUT" file. There should appear a list of used q-points, from which you can select one, which is closest to your chosen q-point
vecql
0.15 0.15 0.0
Best regards,
Mike
Hi Mike,
Thanks a lot for the suggestion. I will try it out.