[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

(This Webpage Page in No Frames Mode)


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

[Back to Problems and Solutions] [Back to GSAS Hints/Resources]

[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: rietveld_l@ill.fr
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.

Manuel J. Roman Alpiste
Depto. Mineralogia y Petrologia
Facultad de Ciencias (Universidad de Granada)
Avda. Fuentenueva, S/N
18002   Granada (Spain)
e-mail: mjroman@goliat.ugr.es
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

  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:zavalij@binghamton.edu

[Back to Problems and Solutions] [Back to GSAS Hints/Resources]

[CCP14 Home: (Frames | No Frames)]
CCP14 Mirrors: [UK] | [CA] | [US] | [AU]

(This Webpage Page in No Frames Mode)

If you have any queries or comments, please feel free to contact the CCP14