[Pw_forum] nuclear charge change

[Axel Kohlmeyer]

On Thu, 25 Jan 2007, Amin Babazadeh wrote:

AB> Dear users
AB> Would you please tell me that how i can change nuclear charge in quantum
AB> espresso code.We know that the nuclear charge in H(hydrogen) is 1 (Z=1) but
AB> in my calculation it should be .5 (Z=.5) or 1.5 (Z=1.5) but i don't how
AB> to do it in espresso.

dear amin,

you will have to create special pseudopotentials for that.
this is not an entirely unusual case, so perhaps somebody
here on the list has potentials for that case and can help
you out.

cheers,
   axel.

AB> I will appreciate if helps me
AB> sincerely yours
AB> 
AB> 

-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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