You may specify one or multiple optional parameters as follows for simulating mPDF in the format of parameter=value, separated by comma (,) if multiple. For example, type in the optional parameter box to start simulating.
The default values are listed as follows.
rmin=0 : the minimum value of fit range, in units of Å. Default value 0.
rmax=20 : the maximum value of fit range, in units of Å. Default value 20.
qdamp=0.02 : the instrument resolution parameter Qdamp, in units of Å-1. Default value 0.02.
uiso=0.005 : the Uiso value of atoms, in units of Å-2. Default 0.005.
ffparamkey=<ffparamkey> : specify the element or ion key of which the magnetic form factor will be used to calculate the unnormalized mPDF. Default is not to specify the key, in which case an average magnetic form factor will be used.
*When specifying the 'ffparamkey' key, we want to leave out the '<>' symbols, putting down something like 'ffparamkey=Mn2' (without the quotation mark) in the input box. One can refer to the link here for a full list of available keys.
