[sdpd] A QUESTION

["Jinhang Wang" <w_jinhang...@dicp.ac.cn>]

DEAR ALL,
       There is a questions on GSAS, when doing the exercise of ZrO2 in the zip file attached in GSAS,first I extracted Fos with one H atom and get satisfied refinement Rp=13,and then by the Fourier option I calculated the PTSN map and got the result by one atom to be the 0,0,0 coordinate. but in the next step of refinement i found that the result i got was not agree with the coordinats offered by the class.zip file, in which no atom was on the 0,0,0 point.
my question is if this method is reasonable in solving the ZrO2 structure by powder data, and if it is resonable then how to determine the correct atom coordinates from the patterson result in this example?    Thank you very much.

	


 
				 
　　　　　　　　Jinhang Wang
               803 GROUP
               Dalian Institute of Chemical Physics     China
　　　　　　　　w_jinhang...@dicp.ac.cn
　　　　　　　　　　2002-10-18



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