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</o:shapelayout></xml><![endif]--></head><body lang=ZH-CN link="#0563C1" vlink="#954F72" style='text-justify-trim:punctuation'><div class=WordSection1><p class=MsoNormal><span lang=EN-US>Dear experts<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>I’m trying to perform a rmc refinement with x-ray data, but the result seems to be not good…so I really need some help…<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>(1)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>After running my rmcprofile, the output <.cfg> shows few accepted steps, I regard it as atom positions don’t change a lot, so I tried several different initial configurations and changed atom numbers from 1,000 to 10,000, it still doesn’t work…so I just can’t find out the solution…<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>(2)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>I changed values in <.dat> file since I’m not sure my minimum distances, maximum moves, time limits are set to be reasonable…<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Here is how I set these values<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Minimum distances a little bit less than the sum of radius between two atoms<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Maximum moves I tried 0.01 to 1<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>Time limits I tried 1 / 5 /10 min<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Are these values reasonable enough?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>(3)<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>I don’t know how to set the WEIGHT values of XRAY_RECIPROCAL_SPACE_DATA and NEUTRON_REAL_SPACE_DATA so I didn’t write it in my <.dat>file, I don’t know whether it’s okay ?<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>I’ll be very grateful if you could give me some precious advice<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Best regards,<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><o:p> </o:p></span></p><p class=MsoNormal><span lang=EN-US>Huiyang Fan<o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US><a href="mailto:sasorifan@126.com">sasorifan@126.com</a><o:p></o:p></span></p><p class=MsoNormal><span lang=EN-US>University of Science and Technology Beijing<o:p></o:p></span></p></div></body></html>