Dear all,
We are trying to solve a powder crystal structure containing Praseodymium ( At. No. 59) as heavy atom. We have index the powder pattern by using the programme TREOR and DICVOL . Both gives the same results with a very figure of merits ( 23, 45). We have got the Pr co-ordinate by using the programme TOPAS and it supports the profile fitting in TOPAS. But the problem is when we are trying to refine this structure using this Pr coordinate with the help of programme GSAS, it's unable to refine and the refinement diverges.Can any one tell me how can we proceed from here with GSAS or what is wrong with us ?
Thanking you in advance.
Santu Chakraborty
Dept.of Physics
Jadavpur University
Kolkata-700032
India
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