[Pw_forum] question about projwfc.x

[Gabriele Sclauzero]

Parwana HABIBI wrote:
> Hi again,
> 
> This is what I've shown, but the weight is the weight of ALL the orbitals.

Yes, for each KS state (fixed by k-point and band) the code computes the square modulus of 
the projection on each atomic orbital (identified by an index).

> Basically a DOS is an integration from -infinity to Fermi Level of a 
> dirac(E-Ef). for a projected dos it is the same multiplied by a certain 
> weight.

OK, I agree.

> It is that weight that I want to have.

That weight depends on k-point, band and index of the atomic orbital, and it exactly what 
is shown on output in the filproj file. If you want the weights on the specific atomic 
orbital i, let's say, then you can use grep on that file (once you have identified the 
correct i).


HTH

GS


> 
> 
> 
> Gabriele Sclauzero wrote:
>>
>> Parwana HABIBI wrote:
>>> Hi,
>>>
>>> My question is not about the PDOS, because PDOS are integration of 
>>> the population on each energy level.
>>
>> This definition of PDOS does not make sense, to me at least, sorry.
>>
>>
>>> What I meant in my question, is I would like to have the population 
>>> (so to say the weight) of each orbital on each band.
>>
>> Then, it is what you have shown previously in the filproj file. An 
>> electronic band extends in the BZ, so that you have also a dependency 
>> on the k-point.
>>
>>> The purpose of that, is that I would like to visualize the components 
>>> of a surface state in chromium, is it more dz2, or dxy...
>>
>> How do you identify the surface state? This depends a lot on the 
>> system, on the geometry... It seems to me that your task is not a 
>> general purpose one, those that can be done automagically by some 
>> utility.
>>
>>>
>>> Do you understand my question now?
>>
>> Not much more than before, sorry.
>>
>> GS
>>
>>> Thanks,
>>>
>>> Parwana.
>>>
>>> PS: Ph.D student at CEA Saclay, France.
>>
> 

-- 


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