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USEValues Elimit :

This keyword instructs QS to calculate the normalised structure factor amplitudes corresponding to input Fs and --in addition to all other selection criteria-- to select only those reflections for which Eo > Elimit. QS will also write out an ASCII file (with the name Qs_Evalues.hkl) containing h, k, l, F,$ \sigma$(F), E where E is the normalised structure factor amplitude corresponding to F. I should add that I still marvel at how I managed to make the E-value calculation so slow.



NMG, January 2005