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Methods, Problems and Solutions

GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software

GSAS - Example GSAS Batch files for tedious restrained refinement of large Inorganics

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[The reference to use for GSAS in any resulting publications is: A.C. Larson and R.B. Von Dreele, "General Structure Analysis System (GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).]

Files for simple Batch Control of GSAS

The following set of zipped files show how you can use batch files in a DOS Window to do batch style refinement in GSAS. This is quite simple and can be quite powerful when you have a large inorganic structure refinement requiring a "tedious" spiral refinement to have a chance of getting to the true minimum.

This is based around an inorganic structure with 324 atoms. More information or clarification can be added if requested but the assumption is that anyone trying to make use of this has a good to excellent working knowledge of GSAS. If you don't, it can be "unwise" making use of batch files until you gain more confidence with using GSAS.


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