[Pw_forum] Calculation of Fukui function?

[degironc]

Stefano Baroni wrote:

> On Dec 11, 2006, at 5:13 PM, Paolo Giannozzi wrote:
>
>>
>> On Dec 11, 2006, at 16:27 , Axel Kohlmeyer wrote:
>>
>>> On Mon, 11 Dec 2006, Nguyen Ngoc Ha wrote:
>>>
>>> NH> Dear PWscf Users!
>>> NH> I like to calculale Fukui function with PWscf,
>>> NH> I don't know if PWscf can? Please help me to do that!
>>>
>>> if you don't know where to start looking: grep is your friend!
>>
>>
>> and if you never heard about Fukui functions (I didn't):
>> google is your friend...
>> http://www.iupac.org/reports/1999/7110minkin/f.html#frontier_function
>
>
> I may have totally misunderstood the obscure definition of the "Fukui 
> function" (which, by the way I too never heard about before) given 
> above, but it seems to me that it is simply (or it is simply related 
> to) the local density of states at the Fermi energy. If this is the 
> case, doesn't any tool in pp.x or elsewhere already calculate that?

yes, the post-processing tool pp.x with plot_num=3 is just that. more 
information in Doc/INPUT_PP

stefano

> Stefano
>
> ---
> Stefano Baroni - SISSA  &  DEMOCRITOS National Simulation Center - Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
>
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>
>