To run EXPO2011 for space group determination you need to create an input file (*.exp). You can create an input file for indexing accessing by graphic interface and selecting the creation of a new project by the menu "File" > "New".
You must specify the structure name, the profile counts filename and his format, the type of radiation source. Click on button 'Find Space Group', fill the frame 'Cell Parameters' and 'Cell Content'. The following picture is an example for the crystal structure determination of the triphenylphosphine from the unindexed pattern. The input files are in the directory 'examples'.
When you press the button 'Save' an input file pph3s.exp will be created and automatically loaded by the program for the space group determination.
%structure pph3s
%job structure pph3
%init
%data
range 1.086 60.000
pattern pph3s_aldrich.dat
filetype XY
wave 1.000972
findspace
cell 11.430700 15.028643 8.495138 90.00000 92.88943 90.00000
cont h 60 c 72 p 4
%continue
The directive "findspace" enables the space group determination procedure. This directive must be added after the command '%data'. The unit cell is assumed to be known by indexing of the experimental pattern. You can read the meaning of other lines of the input file in the chapter "command and their use" of this manual.
Alternatively you can edit a new input file or modify an exiting input file with a text editor and save it with extension '.exp'. Once a time the input file has been created, load the exp input file from menu 'File' > 'Load & Go'.
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