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 ?
___________________________________________________________ ????????????????? http://card.mail.cn.yahoo.com/ -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20090221/326ca05e/attachment.htm