[GSAS-II] Le Bail Mode

[Brown, Matthew]

All

Apologies for writing again so quickly. I’m working through the tutorial for setting up an instrument parameter file ( https://urldefense.us/v3/__https://advancedphotonsource.github.io/GSAS-II-tutorials/CWInstDemo/FindProfParamCW.htm__;!!G_uCfscf7eWS!aIGzJct8Tam1doJ4NsGi36Moo0SWpwQxqyLZL61KTXNVsrMrNfN7GFmiIBwLi2obf976flpRzHruIluaWnqDVvSh2Q$  ) and I reach a step where things have changed a bit from the tutorial.

When I hit refine after starting Le Bail extraction, I get a popup asking if I want to Reset the Le Bail structure factors?  Yes will reset all structure factors to unity, and Le Bail-only fitting will be used before any least-squares cycles. No will start with the previously set structure factors.

If I’m starting a fresh refinement, what are the factors defaulting to? Ones based on the atoms I’ve entered, or is this a false choice where both answers are 1 since I’ve not refined anything before?

Later on, I imagine I’d want to keep my existing structure factors unless something has gone wrong?

Thank you all for your help!

Dr. Matthew L. Brown  (he/him, they/them)
Lab Technician V (Chemistry, Crystallography)
Office: 250-807-8365

UBC School of Engineering
1540 Innovation Dr.
Kelowna, BC
V1V 1V7

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