[Pw_forum] question about projwfc.x

[Gabriele Sclauzero]

Gabriele Sclauzero wrote:
> 
> 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 

Maybe this could be misinterpreted... I meant:

k-point and band index of the KS state AND index of the atomic orbital

GS


> 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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