[Pw_forum] Calculation for 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) gave the calculated formula. I tried to write a small code to calculate it, but the results are wrong. Is there is a small tool in QE to calculate it? Can anyone who successfully calculated the neutron static structure factor give me some help?
 
Any help will be very appreciated.
 
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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