Re: Anisotropic peak broadening with TOPAS

2008-10-30 Thread Frank Girgsdies
, Victoria AUSTRALIA 3169 Ph: +61 3 9545 8892 Fax: +61 3 9562 8919 (site) Email: [EMAIL PROTECTED] -Original Message- From: Frank Girgsdies [mailto:[EMAIL PROTECTED] Sent: Wednesday, 29 October 2008 22:05 To: Rietveld_l@ill.fr Subject: Anisotropic peak broadening with TOPAS Dear Topas experts, C

Re: Anisotropic peak broadening with TOPAS

2008-10-31 Thread Frank Girgsdies
how to replace my clumsy GUI workaround with some nice launch mode code, I'd really appreciate that... Cheers, Frank Frank Girgsdies wrote: Dear Topas experts, this is my first email to the list, so if you would like to know something about my background, please refer to the about me section

Re: cif files for austenite

2008-10-31 Thread Frank Girgsdies
-- Frank Girgsdies Department of Inorganic Chemistry Fritz Haber Institute (Max Planck Society) -- antonio josé wrote: Dear All. I trying analyze phases in a steel sample using X-Ray technique. The analysis of X-Ray pattern shows

Re: U iso and U aniso

2008-11-05 Thread Frank Girgsdies
Dear Ana, maybe I am a little bit picky here, but actually you cannot convert U(ij) into U(iso), because U(ij) result from a fit with anisotropic displacement parameters, while U(iso) results from a fit with isotropic displacement parameters. Thus, to convert one into the other means repeating

Re: Example of simultaneous fitting in TOPAS Academic

2009-03-30 Thread Frank Girgsdies
Hi Shishir, I'd like to help, but I am not exactly sure what you want. First, you are asking for example code. Does this mean that you want to work in launch mode instead of using the GUI? If so, why? Second, it would be important to know why exactly you want to use simultaneous refinement.

Re: Source and comparison of X-ray scintillator screens

2009-06-17 Thread Frank Girgsdies
Dear Liang, I'm not sure if we are talking about the same Z, but I'll give it a try. To the best of my knowledge, Z simply denotes the number of formula units per unit cell. In order to determine Z, we have to distinguish two cases: 1) The crystal structure is known. In this case, you simply

Re: Find-it

2010-02-10 Thread Frank Girgsdies
Dear Alan, isn't it a little bit unfair to list just the Pros but skip the Cons? We used to have a FINDIT subscription several years ago. Sadly, our purchasing department canceled the subscription when we got institutional access to the WWW version. If I remember correctly, FINDIT had far more

Re: Find-it

2010-02-10 Thread Frank Girgsdies
/ the Zeolite database http://www.iza-structure.org/databases/ etc Alan. Frank Girgsdies said: Dear Alan, isn't it a little bit unfair to list just the Pros but skip the Cons? We used to have a FINDIT subscription several years ago. Sadly, our purchasing department canceled the subscription when we

Re: Réf. : RE: Topas prm keyword

2010-03-12 Thread Frank Girgsdies
In the GUI mode, you simply initialize a parameter by entering its name in into the grid on the codes tab, without the = sign! This is equivalent to changing the line of code you've sent from Site OH num_posns 4 x 0 y 0 z 0.315309 occ O =oh; : 0.5 min =0; max =0.5; beq 1 to Site OH

Re: Dollase Paper

2014-03-21 Thread Frank Girgsdies
Hi Norberto, just my two cents: If you observe a discrepancy between observed and calculated intensities, then it could also be that the calculated intensities are wrong. Depending on the software you use for the Rietveld refinement, it may happen that the wrong combination of space group

Literature on Rietveld limitations in nano materials

2019-06-06 Thread Frank Girgsdies
etimes overestimated, leading to overinterpretation of the results. Any suggestions? Best wishes, Frank Girgsdies ++ Please do NOT attach files to the whole list Send commands to eg: HELP as the subject with no body text The Rietveld_L lis

Re: Literature on Rietveld limitations in nano materials

2019-06-11 Thread Frank Girgsdies
Dear Rietvelders, Thank you for your numerous replies, which give me a bunch of references to read through. Please take my apologies that I'm not able to reply and say thank you to all contributors individually. With kind regards, Frank Girgsdies On 07.06.2019 15:36, Darren Broom wrote