RE: changing scattering length of element in Fullprof [SEC=UNCLASSIFIED]
Hi Anna, It is done with the Nsc flag. An example for CW neutron data (Job=1) is below. The details for other cases are on the pp.79-80 of the manual. Cheers Max - ! Excluded regions (LowT HighT) for Pattern# 1 0.00 10.00 160.00 180.00 ! ! Additional scattering factors for Pattern# 1 B11 0.665000.0 0 ! 19!Number of refined parameters ! ! ZeroCodeSyCosCode SySinCode Lambda Code MORE - -Original Message- From: Anna Llobet [mailto:allo...@lanl.gov] Sent: Thursday, 23 April 2009 7:27 AM To: rietveld_l@ill.fr; Hess, Nancy J Subject: changing scattering length of element in Fullprof Can anyone remind me how does one change the scattering length of an element when using fullprof? Thanks Anna Llobet -- Dr. Anna Llobet Lujan Neutron Scattering Center Los Alamos National Laboratory MSH805 Los Alamos, NM 87545, USA Phone: +1 505 665-1367 Fax: +1 505 665-2676 Email: allo...@lanl.gov http://www.lansce.lanl.gov/ http://www.lansce.lanl.gov/lujan/index.html Export license: TSPA, Correspondence
RE: How to add a molecule in GSAS?
Irvin, With GSAS discrete D2 molecules can be modeled using rigid body constraints: http://www.ccp14.ac.uk/solution/gsas/rigid_bodies_gsas.html http://www.ccp14.ac.uk/ccp/web-mirrors/ian-swainson/fireside_fuide_to_ri gid_bodies.pdf If the molecules are rotationally disordered you might try special form factors (like spherical shell one implemented in Fullprof) http://www.ill.fr/dif/Soft/fp/index.html In the extreme case of disorder you may also try to model continuous distribution of scattering density with Maximum Entropy Method (for example with Rietan+Prima) http://homepage.mac.com/fujioizumi/rietan/angle_dispersive/angle_dispers ive.html Cheers, Max
RE: Convert anisotropic to isotropic thermal displacement
Ian, Non-exhaustive list of programs able to convert anisotropic thermal parameters to isotropic ones - GRETEP (very easy one-click conversion, imports cif files http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/gretep.zip) - bijcalc from the GSAS suite (easy to use via EXPGUI which can import cif files) - Mercury (imports cir, shelx, pdb formats; displays Ueq's calculated from Uij's; http://www.ccdc.cam.ac.uk/products/mercury/) - Cryscon (shareware, all kinds of transformations) http://www.shapesoftware.com/#anchor_cryscon Max -Original Message- From: [EMAIL PROTECTED] [mailto:[EMAIL PROTECTED] Sent: Monday, 24 September 2007 5:06 PM To: rietveld_l@ill.fr Subject: Convert anisotropic to isotropic thermal displacement Hi All, I am looking for a small program to allow me to convert anisotropic thermal parameters to an equivalent isotropic value. Can anyone send me such a program (or at least point me to the location of one). Cheers o--oo0oo---o Ian Madsen Team Leader - Diffraction Science CSIRO Minerals Box 312 Clayton South 3169 Victoria AUSTRALIA Phone +61 3 9545 8785 direct +61 3 9545 8500 switch +61 (0) 417 554 935 mobile FAX+61 3 9562 8919 Email [EMAIL PROTECTED] o--oo0oo---o
RE: Copy and paste in EXPGUI?
Magnus, If you use Windows Ctrl+Ins -> Shift+Ins should work. Regards, Max
RE: Structure of Potassium chloride
Google can be even more useful, i.e typing "potassium chloride" mineral name gives "sylvite". And the American Mineralogist Crystal Structure Database (http://rruff.geo.arizona.edu/AMS/amcsd.php) gives for "sylvite" 31 records with complete structure description. Max
RE: DBWS vs other refinement programs
Title: RE: DBWS vs other refinement programs Venkat, Following Vincent's reply, here is one more piece of statistics http://danse.cacr.caltech.edu/polls/results.php?sid=22 Of course, the number of people using Rietveld software is more than 269 (number of answers in the survey) and even more than 771 (number of subscribers of this list) but still the results have some representativity. It seems that user friendliness matters, but only if one doesn't have to pay for it. Cheers, Max
