[Pw_forum] How to use the parameters orbj_in and orbj_fin in calculation in pwcond.x

[Alexander Smogunov]

Dear Wang

On Wednesday 14 January 2009 14:48, Wang Qinjing wrote:
> Dear all:
>
> I'd like to calculate the transmission of some special orbital. In the
> INPUT_PWCOND.html I was told there are two parameters orbj_in and orbj_fin
> as follows:
I do not know what you mean by "the transmission of some special orbital".
What the code calculates are the scalar products of transmission eigenchannel
wave functions with projector wave functions centered at different atoms and 
provided by pseudo potentials. If you specify orbj_in and orbj_fin, the code 
will print out these products for projector functions in the range 
[orbj_in,orbj_fin]. It is sometimes useful to analize the symmetry of 
transmission eigenchannels, there is no, however, specific meaning in these 
numbers.
Regards,
Alexander  


>
> ================
> orbj_in REAL
> the initial orbital for projecting the transmission
>
>
> orbj_fin REAL
> the final orbital for projecting the transmission
> ============
>
> But what value can I set for these two parameters? What do they mean? Are
> they related to the transmission of some special orbital?
>
> Thank you in advance
>
> Cheers
> Wang
>
> ------------------------------------
> НхЗШѕµЈ¬ёґµ©ґуС§ОпАнПµСРѕїЙъ
> Wang Qinjing, Physics Department,
> Fudan University