[RMCProfile-users] reply to Subject: 来自"朱敏" <minzhu at mail.sim.ac.cn>的邮件 09 June 2015

[giles.flowitt-hill at stfc.ac.uk]

Hi Min,



How are you calculating your F(Q)?



It also looks like your restraints are probably locking your refinement in place at the moment. The way that you have applied the stretch potentials means that there cannot be any large movements within the box, which implies that (apart from some small displacements) you are happy with your random configuration as a final output.



I would suggest removing the stretch potentials entirely and introducing a site swapping command, and some Bragg data (if you have it), that way your model will move into a favourable configuration more quickly. After that, you could think about introducing the potentials restraints.



It would probably be worthwhile processing your F(Q) into real space data as well as this will give you more of an idea of local correlations in your material.



All the best,

Giles

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