Re: [sdpd] Format of X-ray in Expo

[Lachlan Cranswick <L.M.D.Cranswick...@dl.ac.uk>]

>>wave 1.54180
>
>Still no way to allow Kalpha2 stripping or to have
>alpha1+alpha2 both considered in EXPO ?


Yes - you can model alpha 2 by using the alpha command in
EXPO.  Example below.

Lachlan.

%struct liti
%job Lithium Titanate - Ian Grey, et al.
%init
%data
range  10.000   150.000  0.025
pattern liti.pow
cont  Ti    6  O    12  Li    2
wave 1.54056
cell     14.0956   2.9524   4.8917  90.000  92.1716  90.000
space c 2/m
alpha
%extraction
%continue
RECYCLE 4

-----------------------
Lachlan M. D. Cranswick

Collaborative Computational Project No 14 (CCP14)
    for Single Crystal and Powder Diffraction
  Birkbeck University of London and Daresbury Synchrotron Laboratory 
Postal Address: CCP14 - School of Crystallography,
                Birkbeck College,
                Malet Street, Bloomsbury,
                WC1E 7HX, London,  UK
Tel: (+44) 020 7631 6850   Fax: (+44) 020 7631 6803
E-mail: l.m.d.cranswick...@dl.ac.uk   Room: B091
WWW: http://www.ccp14.ac.uk/


 

Your use of Yahoo! Groups is subject to http://docs.yahoo.com/info/terms/