[RMCProfile-users] question regarding analysis tools of RMCprofile

[阳军老大]

Dear all,


Recently I read the publication, titled"pair distribution function analysis of structural disorder by Nb5+ inclusion in ceria:evidence for enhanced oxygen storage capacity from under-coordinated oxide". I was wondering if it would be possible to share how to extract the bonding and displacement information from the RMC output.



I have used the analysis tools successfully except for 'histogram_data' and 'triplets_new_bonds_sinth'.
For the use of triplets_new_bonds_sinth,I type:
triplets_new_bonds_sinth
No.of theta pts >80
no.of neighbours for bond ang >0
number of configurations >1
input file >fit.rmc6f                                     # the output file after RMC simulation
Maximum r value (21 value expected)              # numbers of type of atom are 6
Minimum r value (21 value expected)             

Enter file for average data >initial.rmc6f    # the configuration is obtained from gsas refinement and the format is converted to .rmc6f
Enter file for angle histogram data > ??          # I have no idea to obtain the angle histogram data
Would it be possible to share how to obtain the angle histogram data ? Could the angle histogram data be abtained after the use of analysis tool ' histogram_data '? I have tried to use the 'histigram_data' but fail due to the wrong input format.


Thanks and I look forward to hearing from you.


Best wishes,
Mingyang Ou
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