[Pw_forum] question about projwfc.x

[Gabriele Sclauzero]

Parwana HABIBI wrote:
>      ....
> I would like to see the different contributions 
> of each orbital listed exactly as this, but for each orbital.

Given that this question is far from being clear, I hope I can guess what you want.

If you specify filpdos in the inputpp namelist you will get, for each of the possible 
atomic orbitals in your system (given by the number of atoms and by the number of 
projectors in each PP file), a file containing the PDOS (the DOS projected onto that 
atomic orbital).
In principle, given the projections in the filproj file (those you were showing 
previously), the k-point weights and a smearing function you could build by yourself the 
same quantity without any difficulty (have a look inside PP/projwfc.f90).

You can select the orbitals centered on surface atoms and visualize their PDOS. You can 
even sum several PDOS, for instance those of certain surface layers, by using the utility 
sumpdos.x.


HTH

GS

P.S. please append your affiliation, thanks.

> 
> THanks again,
> 
> 
> 
> NgocLinh Nguyen wrote:
>> Parwana HABIBI wrote:
>>   
>>> Hi,
>>>
>>> I would like to study the character of a surface state in chromium (is 
>>> it more dz2 or dxy or .. ?), and for that, I've done a projwfc calculation.
>>> It gives me on each kpt, each band and the total weight of all the orbitals.
>>>   
>>>     
>> Here, I am not clear about what you meant as kpt ???
>>   
>>> What I would like to get is the contribution for each orbital separate. 
>>>   
>>>     
>> The fact that what you get from projwfc calculation are not only for all 
>> orbitals of each atom but also Projected DOS on each valence orbital of 
>> the each atom.
>> Is it right ? If so, see more in 
>> http://www.quantum-espresso.org/input-syntax/INPUT_PROJWFC.html
>>
>>
>> Good luck,
>> Linh
>>
>>   
>>> Is that possible? Or should I change a piece of the code? and if so? how 
>>>   
>>>     
>> p/s: Pls enclose your affiliation 's name in next discusses.
>>   
>>> do I know the right place?
>>>
>>> Thanks,
>>>
>>> Parwana

> 

-- 


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| Gabriele Sclauzero, PhD Student                  |
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