Re: [sdpd] ESPOIR: scattering factor not found for...

[Armel Le Bail <armel...@fluo.univ-lemans.fr>]

>I got error message "scattering factor not found for ..." with ESPOIR
>
>What's wrong in the .dat file?

2 possibilities :
  - at the line requiring the atom names, you entered invalid names
     such as : 0-3 or Bb, Cl+6 etc,
  - at the lines preceeding that atom names line, there is something
     invalid but undetected : presence of a not required optional line,
     not enough parameters in a line, so that you believe your atom
     names are correct but the program in fact reads the atom names
     either before or after the line you gave.

Conclusion : do not check only that atom name line, but check also
the preceeding lines coherency against the manual. This advice 
concerns all the ESPOIR error messages (>30). Check the 
parameter output in the .imp file, and compare them to the input,
this may help in finding the problem origin.

The scattering factor system in ESPOIR is the same as in DBW
as well as Fullprof, and all Rietveld programs derived from DBW. 

Best,

Armel Le Bail
http://www.cristal.org/sdpd/espoir/


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