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

[Gabriele Sclauzero]

Dear Wang,

Alexander Smogunov wrote:
> 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. 

The orbitals onto which the scattering states are projected are the beta functions 
centered on atoms belonging to the scattering region only.
They are listed after the lines:

----- Information about scattering region -----

      noins                    =          ...
      norb                     =          ...
      norbf                    =          ...
      nrz                      =          ...

       iorb      type   ibeta   ang. mom.   m       position (a_0)
         1        1       1        1        1   taunew(   1)=(  0.0000  0.0000  0.0000)
...

You can select the values for orbj_in,orbj_fin in the range [1,orbj_max], where orbj_max 
is the maximum value reached in the iorb column (and obviously orbj_in < orbj_fin).

As Alexander pointed out, they do not give you any transmission, but they allow you to 
identify the symmetry of eigenchannels and eventually to separate the transmission 
according to the symmetry of the system by summing up the transmissions of all 
eigenchannels of a given symmetry.

Hope this helps,

GS


> 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
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