[Pw_forum] Calculation of Fukui function?
degironc at sissa.it
Tue Dec 12 09:00:03 CET 2006
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...
> 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 Baroni - SISSA & DEMOCRITOS National Simulation Center - Trieste
> [+39] 040 3787 406 (tel) -528 (fax) / stefanobaroni (skype)
> Please, if possible, don't send me MS Word or PowerPoint attachments
> Why? See: http://www.gnu.org/philosophy/no-word-attachments.html
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