The space group is R-3m. -----Original Message----- From: Favre-Nicolin Vincent [mailto:[EMAIL PROTECTED] Sent: Thu 22/11/2007 13:43 To: [email protected] Subject: Re: Difference Fourier Map/GSAS On jeudi 22 novembre 2007, Telepeni Irvin wrote: > I am trying to refine some NPD (CW) data with GSAS and with difference > Fourier map trying to find D2 positions (different D2 loadings during the > experiment). When I check on FOX if the positions from Fourier map are > correct, it shows me completely different positions from the .LST file on > GSAS (After FOURIER + FORSH). Any ideas? My sample does only contain Cu, O, > H.
Do you mean that: (1) The positions found by Fox by global optimization are different from the expected positions from the Fourier difference map or (2) that the positions of your Fourier difference peaks are not the ones you see by looking a the 3D Fourier difference map (exported from gsas) in Fox ? What versions of Fox & GSAS are you using ? What spacegroup are you using ? -- Vincent Favre-Nicolin Université Joseph Fourier ObjCryst & Fox : http://objcryst.sourceforge.net This message has been checked for viruses but the contents of an attachment may still contain software viruses, which could damage your computer system: you are advised to perform your own checks. Email communications with the University of Nottingham may be monitored as permitted by UK legislation.
