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> -- ======================================================================= Axel Kohlmeyer akohlmey at cmm.chem.upenn.edu http://www.cmm.upenn.edu Center for Molecular Modeling -- University of Pennsylvania Department of Chemistry, 231 S.34th Street, Philadelphia, PA 19104-6323 tel: 1-215-898-1582, fax: 1-215-573-6233, office-tel: 1-215-898-5425 ======================================================================= If you make something idiot-proof, the universe creates a better idiot.
