CCP14
Methods, Problems and Solutions
GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software
GSAS - Quickly Inserting Atom Positions
The CCP14 Homepage is at http://www.ccp14.ac.uk
[The reference to use for GSAS in any resulting publications is:
A.C. Larson and R.B. Von Dreele, "General Structure Analysis System
(GSAS)", Los Alamos National Laboratory Report LAUR 86-748 (1994).]
How do you Quickly Insert Atoms into GSAS
Via
Rietveld Mailing List
12th May 1998
Date: Mon, 11 May 1998 21:07:37 +0200
To: [email protected]
From: "Manuel J. Roman Alpiste"
Subject: A bit problem with GSAS
Reply-To: RIETVELD_L Distribution List
Hi, all:
I'm too new using GSAS (I think is a very good program), but I have some
problems by introducing some parameters in the program...
I've got a copper complex to analize, and i'd like to instruce some atom
positions (coordinates) to refine. But I've got a lot of atoms (60 C for
example), and i'd like to introduce the initials coordinates from a text
file. I konw this is possible, but i don't know how to do...
Anyone can help me?
I think is an stupid question, but as i said, i'm so new in that.
Thanks a lot.
Alpiste
-----------------------------------
Manuel J. Roman Alpiste
Depto. Mineralogia y Petrologia
Facultad de Ciencias (Universidad de Granada)
Avda. Fuentenueva, S/N
18002 Granada (Spain)
e-mail: [email protected]
URL: http://www.ugr.es/~jdmartin
--------------------------------------
From: "Peter Y. Zavalij"
To: "RIETVELD_L Distribution List"
Subject: Re: A bit problem with GSAS
Date: Tue, 12 May 1998 10:04:41 -0400
Hi,
it is not problem to introduce atomic coordinates in
GSAS but first you have to convert them using any
spreadsheet like Excel into following format:
i n V .00000 .02528 .50000 1 V i .02791
i n O .00000 .11577 .72600 1 O1 i .01891
i n O .10143 .17495 .04042 1 O2 i .01493
i n O .09283 .18137 .36516 1 O3 i .02654
i n C .13218 .22760 .20938 1 C1 i .01772
i n C .29687 .10022 .70034 1 C2 i .05151
Where 1st and 2nd columns are GSAS input command,
3rd atom type, next 3 are xyz, then occupation, atom name,
the following "i" stands for isotropic and last column Uiso.
All positions have to be separated be space(s).
Next step is simple: copy this table and paste it into
GSAS window where the atomic editor is active.
Dr. Peter Y. Zavalij University Crystallographer
Materials Research Center, SUNY at Binghamton
Ph/Fax:(607)777-4623 E-mail:[email protected]
http://imr.chem.binghamton.edu/zavalij/zavalij.html