[Pw_forum] question about the psi^2 projected on certain band.

[Stefano Baroni]

Another neat way of answering your question is to compare |psi 
(Gamma,r)|^2 with the local density of states integrated from just  
below to just above the edges of your localized band. I am sure that  
this kind of calculation has been done many times by people using  
Quantum ESPRESSO. I am not sure whether or not a ready-to-use tool is  
included in the QE distribution, though. Others may know more about  
this in this forum.

Cheers - Stefano Baroni

On Nov 2, 2007, at 12:03 AM, Stefano de Gironcoli wrote:

> your problem looks to me suited for a Wannier decomposition of the  
> band
> structure.
> Have a look at www.wannier.org
> It is interfaced with QE
> Stefano de Gironcoli -SISSA and DEMOCRITOS
>
> Paolo Giannozzi wrote:
>> On Nov 1, 2007, at 3:54 , 胡树军 wrote:
>>
>>
>>> During the post-process, psi^2 projected on a certain band is
>>> necessary for us.
>>> However, pp.x with plot_num=7 gives such image on gamma point only.
>>>
>>
>> are you sure? I don't think so
>>
>>
>>> My question is: if a certain band is much localized (such as the 3d
>>> states
>>> in some transition metal oxide or localized donor states in the
>>> semiconductor
>>> gap), does psi^2 on gamma represent the spatial charge distribution
>>> of the
>>> whole localized band?
>>>
>>
>> for a narrow band formed by localised states, I expect that \psi^2
>> doesn't change much along the band
>>
>> Paolo
>> ---
>> Paolo Giannozzi, Dept of Physics, University of Udine
>> via delle Scienze 208, 33100 Udine, Italy
>> Phone +39-0432-558216, fax +39-0432-558222
>>
>>
>>
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---
Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center -  
Trieste
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