RE: Anisotropic peak broadening with TOPAS

2008-10-31 Thread AlanCoelho
NDIF ENDIF ENDIF ; Cheers Alan -Original Message- From: Frank Girgsdies [mailto:[EMAIL PROTECTED] Sent: Friday, 31 October 2008 11:29 PM To: Frank Girgsdies; Rietveld_l@ill.fr Subject: Re: Anisotropic peak broadening with TOPAS Dear Topas users, thanks to your helpful inp

Re: Anisotropic peak broadening with TOPAS

2008-10-31 Thread Frank Girgsdies
Dear Topas users, thanks to your helpful input, I've now come up with a (probably clumsy) solution to achieve my goal (see my original post far down below). For those who are interested, I'll explain it in relatively high detail, but before I do so, I want to make some statements to prevent unne

[Re: Anisotropic peak broadening with TOPAS]

2008-10-30 Thread Frank Girgsdies
Original Message Subject: Re: Fw: Anisotropic peak broadening with TOPAS Date: Thu, 30 Oct 2008 08:43:07 +0100 From: Frank Girgsdies <[EMAIL PROTECTED]> To: [EMAIL PROTECTED] References: <[EMAIL PROTECTED]> Thanks a lot Peter for this piece of code. It was really helpful. F

Re: Anisotropic peak broadening with TOPAS

2008-10-30 Thread Frank Girgsdies
Dear Leonid, thanks for the literature hint. I had found that paper in "Web of Knowledge" before, but as our institute has no subscription for JAC only up to 2001 on, I was not sure whether I should order it (but now I did). Cheers, Frank Leonid Solovyov wrote: Dear Frank, I don’t have an exa

Re: Anisotropic peak broadening with TOPAS

2008-10-30 Thread Frank Girgsdies
Dear Matthew, thanks for your reply. I hope to look a bit deeper into it (and try the code) a little later today. At the first glance, however, I'm not sure whether treating hk0 and hkl the same way would be appropriate from the theoretical point of view. But as I'm a practical guy, I will just g

RE: Anisotropic peak broadening with TOPAS

2008-10-29 Thread Matthew.Rowles
Sorry, pressed the wrong button... If you just want to try fitting the peaks, you could try something like this: str phase_name "Metal_oxide" local broad 100 'crys size for hk0 and hkl local sharp 2000 'crys size for 00l local csL = IF (And(H == 0,

RE: Anisotropic peak broadening with TOPAS

2008-10-29 Thread Matthew.Rowles
If you just want to try fitting the peaks, you could try something like this: str phase_name "Metal_oxide" local broad 100 'crys size for hk0 and hkl local sharp 2000 'crys size for 00l local cs = IF (And(H == 0, K == 0, L > 0)) THEN

Re: Anisotropic peak broadening with TOPAS

2008-10-29 Thread Leonid Solovyov
Dear Frank, I don’t have an exact recipe for Topas, but a general consideration of the problem you face with may be found in J. Appl. Cryst. (2008) 615–627. If you read the paper don’t miss the last sentence of the Conclusions :) Regards, Leonid