Building Powder XRD patterns using X-Seed

 

1. In Conquest (CSD), export single crystal data into '.dat' or '.fdat' file. ('.fdat' will be automatically saved as '.dat'.)

2. If you have your own '.ins' or '.res' file from your own single crystal XRD, you can skip step 1.  

3. Your file must be located in the folder that DOS program can access.  For example, 'D:\ACD\OMN_UXG' is OK, but 'D\ACD on M\pick-me-up' doesn't work. Do not use any space or word longer than 8 chareters in the path.

3. Start X-seed and open your .dat or .ins or .res file.

4. Click 'Interface' in the pull-down menu and click 'Lazy-Pulverix'.

5. You can choose the X-ray/neutron source (that is, wavelength).

6. Click 'calculate'.

7. You can adjust your 2 theta range and peak width.

8. Click 'export XRD' and you will obtain '.txt' file of powder XRD pattern.

    Click 'view peak list' and you will obtain peak list.

9. In the same folder that includes your .dat/.ins/.res file, 'Lazyp.in', 'Lazyp.out', and '.lin' files are automatically created.

   Lazyp.in; input file of crystal data for calculation.

   Lazyp.out; all useful data for crystal and powder XRD pattern. hkl assignment and the others. You may keep this.

   .lin; peak list.

 

Theoretical source; "LAZY PULVERIX, a computer program, for calculating X-ray and neutron diffraction powder patterns", K. Yvon, W. Jeitschko and E. Parthé, J. Appl. Cryst. 197710, 73-74