[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).

GS


> _______________________________________________
> Pw_forum mailing list
> Pw_forum at pwscf.org
> http://www.democritos.it/mailman/listinfo/pw_forum
> 

-- 


o ------------------------------------------------ o
| Gabriele Sclauzero, PhD Student                  |
| c/o:   SISSA & CNR-INFM Democritos,              |
|        via Beirut 2-4, 34014 Trieste (Italy)     |
| email: sclauzer at sissa.it                         |
| phone: +39 040 3787 511                          |
| skype: gurlonotturno                             |
o ------------------------------------------------ o


More information about the Pw_forum mailing list