Dear GSAS-II users, I am currently doing Rietveld refinements at intercalated FeSe sample data from a synchrotron on series of temperatures (from 20 K to 150 K) and I want to calculate the bond distances between Fe-Se, the angle between Se-Fe-Se, and the distance between Fe-Fe across the temperatures.
• If I perform a sequential refinement I can calculate the bond distances of Fe-Se, the angle Se-Fe-Se, but not the distance between Fe-Fe. Is there any way to extract this information from GSAS-II? Or does GSAS-II calculate only bond-connected atomic distances? • If I perform individual refinements for each temperature, I use the Compute/Save distances and angles from GSAS-II file menu, but in the created file, information about angles is not included. Is there another way to calculate angles at an individual temperature refinement? Thank you in advance. Best regards, KAITATZI Myrsini ---------------------------------------------------------- PhD Candidate, Institute of Electronic Structure and Laser (IESL), Foundation for Research and Technology - Hellas (FORTH), 100 Nikolaou Plastira str, Vassilika Vouton, 700 13 Heraklion, Crete, GREECE Office Phone (+30) 2810 391874 Lab Phone (+30) 2810 391349 Mobile (+30) 6945084322 Quantum Materials & Magnetism Lab ----------------------------------------------------------
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