Preparing input file

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Preparing input file in  EXPO2014


       To run  EXPO2014 you need of an input file (*.exp). Two possibilities are available: 1) to create a new input file; 2) to use an already existing input file.

Possibility n.1): creation of an input file by selecting, via graphic interface, the creation of a new project by the menu "File">"New".





The required information are here listed.


  1. You must specify the structure name. This name will be used to create the name of output file.
  2. Load the profile counts file. The following powder diffraction data file can be imported: ASCII XY files (*.xy), CIF powder files (*.rtv, *.cif), GSAS files (*.qda), CCDC Mercury xye (*.xye). Use the extension *.pow to indicate an ASCII xy file or an ASCII file with 2theta min, 2theta step, 2theta max in the first row and counts in free format in the subsequent lines.
  3. Select the 'Range' button if you want to change the 2theta min and/or the 2theta max.
  4. Input the wavelength and the type of radiation source (X rays source is the default choice).
  5. To carry out the space group determination it is necessary to activate the check button 'Find Space Group'.
  6. For indexing, it is necessary to click on button 'Cell Determination by N-TREOR'.
  7. You must provide the content of unit cell. This information is important for the space group determination and for the structure solution by Direct Methods. A valid molecular formula for the cell content must meet the following criteria:

Examples of valid formula: [C3H5(OH)3]4, C 28 O 8 S 4 h 24

If your formula doesn't follow the required criteria, the input string will appear written in red.


When you press the button 'Save' (9) an EXPO input file (*.exp) will be created in the same folder of powder data file and automatically loaded by the program for the indexing. The button 'Open' (10) is used to open (and possibly modify with a text editor) an already existing input file.

An already existing *.exp input file can be loaded from menu 'File' > 'Load & Go'.  



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