Generating a Powder Diffraction Pattern from Atom Coordinates

A Shelx INS file can be used to generate a powder diffraction pattern. The procedure is automated if the jobname is ptest. The INS file must be suitable for use with Shelxl and the following instructions are required: CELL, ZERR, SYMMops must have been added by Oscail, SFAC and UNIT.

Using the silicon.ins file as an example the procedure is as follows.
Start Oscail and set the jobname to silicon and the current directory to \ortex.

Click to save the current job as ptest and to switch to the ptest job.

Click and select Powutl on the Roinn 2 Tab. Select the INS >> ING option and OK.

On the Powder Pattern Options select Set 2Theta Max. to and 90. and OK.

Click OK on the next dialog and the powder pattern appears.

The peaks can be labelled with their 2-theta values, d-spacings or their h k l indices.

If the File / Save as function is used in Oscail the INS file and the powder ING file are saved under the new jobname.