[Pw_forum] Outputs about project

Gabriele Sclauzero sclauzer at sissa.it
Thu Dec 18 10:32:29 CET 2008


潘登 wrote:
> Dear All:
> 
>   I'm beginner of PWscf.I had run the example08,and I don't know how
> to determine which orbital to let the projfwc.x to output.If I want
> the p orbital in example08.
>   I searched for this and only got  this "the order of m components of
> Y_{lm} is determined by routine "ylmr2"".But I do not know where the
> "ylmr2" is.It do not show in the inputfile of projwfc.

I think you can find many posts on this topic in the Forum archives. Anyway, a possible 
answer to your question has been reported at the link

http://www.quantum-espresso.org/wiki/index.php/Frequently_Asked_Questions#What_is_the_order_of_Ylm_components_in_projected_DOS_.2F_projection_of_atomic_wavefunctions.3F

but maybe it could be more clear to you if you give a look at the header of the 
PP/projwfc.f90 file in the QE distribution.

Regards

GS



>   Tanks a lot.Have a nice day.
> 
> Pan Deng
> 
> Nanjing University
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