rwp_jumps_continue_after_convergence_etc
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+ | ====== Rwp Jumps, Continue After Convergence, | ||
+ | For a well behaved refinement you should normally find that the R-factor that you get when you restart a refinement is identical to the R-factor from the previous convergence. | ||
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+ | The most common cause is using the " | ||
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+ | A second cause is when you have a user defined prm in the input file that refines to a sufficiently small value that it gets rounded in the input file to 0.000000. | ||
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+ | If you start a refinement with unit cells a long way from correct values (e.g. 4.65 A when it should be 4.50 A) then the Rwp you get on convergence may not be identical to the value you get when you re-run the file. In some cases the first Rwp can actually be lower than the value you get subsequently. | ||
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+ | If this is an issue, then one work around is to change your input files to automatically do two convergences rather than one. In topas v6 this can be done with: | ||
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+ | <code topas> | ||
+ | out_file = Concat(String(INP_File), | ||
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