[Pw_forum] Outputs about project

[Gabriele Sclauzero]

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

-- 

La legge n. 133 uccide l'Università e la Ricerca italiana!

Save Italian Brains! (http://saveitalianbrains.wordpress.com/)

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