[Pw_forum] the neutron static structure factor

[li niu]

Dear all,
I want to calculate the neutron static structure factor based on the results of vibrational frequencies and eigenmodes obtained by the line-response method. The paper (Phys. Rev. B 2000, 61:3951-3959, Vibrational amplitudes in vitreous silica) and Paolo Umari's thesis gave the calculated formula. I tried to code it, but the results are wrong. I was wondering if there is a code in QE to calculate it. Can anyone who successfully calculated the neutron static structure factor give me some help?
 
Thanks again,
 
Best,
 
Li Niu
Ph.D. Candidate,
Center for Composite Materials,
Harbin Institute of Technology,
Harbin, Heilongjiang, 150080,
People's Republic of China
 


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