[Pw_forum] Problem with the Band Structure Calculation

Gabriele Sclauzero sclauzer at sissa.it
Thu Mar 5 14:44:38 CET 2009

潘登 wrote:
>> You have to be sure that you're using the same atomic configuration, same k-point path,
> thanks for your reply first.I got a question here.The same k-point
> path means that the k-points in the band calculation are the points
> which were generated in the scf run.

No, I meant the same k-point path used for bands in the paper. If you specified k-points 
coordinates for bands using the wrong option (e.g. alat instead of crystal), you may not 
get the k-points that you really want (not always, in some lattices the two options give 
the same k-points). Use the verbosity='high' in the pw run and you will see the difference 
(if any).


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| Gabriele Sclauzero, PhD Student                  |
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