[RMCProfile-users] 1. add Bragg data fitting, 2. multiple RMC fitting

[Bo Jiang]

Hi everyone,

        I am doing synchrotron X-ray PDF for the RMC simulations. The X-ray scattering has a disadvantage about the lighter atoms comparing with neutron, so I also got many problems when I do RMC to synchrotron X-ray PDF. I had two questions still no one answer until now, so I ask this two questions again:



1.  I got a very good fitting with just fitting F(Q) and G(r), but why the RMC fitting go to terrible noise again after I add Bragg data, with an increased weighting of the F(Q)? Below is the weight setting for my job:



BRAGG ::

  > WEIGHT ::   0.01

XRAY_RECIPROCAL_SPACE_DATA ::

  > DATA_TYPE :: F(Q)

  > WEIGHT :: 0.5



2. For multiple RMC boxes refinement, can I do the the multiple RMC refinement based on the structure which has a good RMC refinement already?



Bests



Bo Jiang
Postdoc
NTNU, Department of Materials Science and Engineering Cell phone: (+47) 94 24 98 88

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