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<P><FONT SIZE=2>Dear All,<BR>
I'm sorry to have to bring this up on the list again, but I am having some difficulties with the NiO AFM example calculation. Specifically, I'm trying to produce the case.inclmcopy file myself that corresponds to the nio_afm.inclmcopy file in the example folder. I would like to do this using the recommended method, by using a case.struct_supergroup file and letting AFMINPUT produce the inclmcopy file. I expected the required struct_supergroup file to be in R-3m (without a doubled c axis), however this does not work and AFMINPUT cannot produce the inclmcopy file. Similarly, the Fm-3m cell fails (which I expected). Can someone let me know what cell AFMINPUT is looking for in this case? Incidentally, there appears to be a small error in the provided struct file (nio_afm.struct), in that all three of the cell angles are 90deg (gamma should be 120deg).<BR>
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Best regards,<BR>
Craig</FONT>
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