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Methods, Problems and Solutions

GSAS (General Structure Analysis System) Rietveld powder diffraction and Single Crystal software

GSAS - Tricks and hints on using Disang for generating bond angle and bond length information in GSAS

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[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).]

Using Disang in GSAS

Via Rietveld Mailing List

  • If you don't get any output after running Disang, go into EXPEDT and do Y D D to get into the Distance and Angle controls. Answering the questions so that various bonds and angles are calculated should be obvious from there.

Also refer to : Including Fourier Peaks in Disang to help in building up structures


To: Rietveld_l@ill.fr
From: "Antonio M. Santos" [antonio@mrl.ucsb.edu]
Date: Mon, 18 Mar 2002 22:10:18 -0800
Subject: Disagl

To the rietveld mailing list

I am trying to use the disagl routine from the PC-GSAS suite  in order
calculate some bond distances and angles. I can use all the routines
(like Pubables, Geometry, HKLsort) so it seems that the suite is
properly installed, but Disagl only adds to my LST file the following
lines

               
|-------------------------------------------------------------------|
                |         Program DISAGL Version Win32           |
                | Crystal structure distance and angle program |
                |   Distributed on Mon Mar 18 18:35:55 2002    |
               
|--------------------------------------------------------------------|

       
|---------------------------------------------------------------------------------------------|
|            Allen C. Larson and Robert B. Von Dreele                                         |
|      Manuel Lujan, Jr. Neutron Scattering Center, MS-H805                                   |
|      Los Alamos National Laboratory, Los Alamos, NM  87545                                  |
|                                                                                             |
| Copyright, 2000, The Regents of the University of California.                               |
|                                                                                             |
|---------------------------------------------------------------------------------------------|

 The last history record is :
 HSTRY207 GENLES  Win32  Mar 18 18:38:39 2002                         
      
 NCYCLE on the .CMT file is 420
 NCYCLE for last GENLES is  423

And on the dos window this message shows up:

C:\GSAS\Jap_Data\20K>echo off
STOP DISAGL successful completion statement executed
Press any key to continue . . .


Does anyone know how can I get the actual bonds and angles of my
structure?

Thank you for your help

Antonio Santos


Date: Tue, 19 Mar 2002 10:17:11 +0100
To: rietveld_l@ill.fr
From: Jonathan WRIGHT [wright@esrf.fr]
Subject: Re: Disagl

>properly installed, but Disagl only adds to my LST file the following
>lines

You need to switch the calculation on, in expedt hit "d" for distance angle
calculation set up and then "d" again to edit the distance angle control
routines. Should be self explanatory from there.

Hope this helps,

Jon 


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