Prepearing to run properties

1. Select the menu items Calculate -> CRYSTAL -> SCF calculation -> Single point energy to open this panel
   
   
   The buttons on this panel allow you to change various computational parameters associated with the CRYSYAL job, such as the Hamiltonian (HF or DFT), the K point shrinking factor and the mixing scheme used for SCF convergence. For this example we will only alter the Tolerances of the convergence and the basis sets used.
2. Select the Tolerances button and change the energy convergence to 9, the panel should look like
   
   
   Now Close this panel.
3. Select the Basis Sets button to open this panel
   
   
   Now Close this panel.
4. Select an oxygen (red) atom in the 3D viewer window, then use the Browse button on the basis set panel to select the O 8-51G basis.
   
   
   Click Ok to close the browser.
5. The oxygen atom in the viewer will now be drawn much smaller to show that this atom now has a basis.
   
   
   This is controlled by this
   
   
   item on the Display -> Structure panel.
6. Select a magnesium (green) atom in the 3D viewer window, then use the Browse button on the basis set panel to select the Mg 8-51G basis.
   
   
   Click Ok to close the browser.
7. Close the basis set panel and now that we have changed all the parameters for the calculation click Run on the SCF calculation panel. The view of the atoms in the 3D window will now return to normal and the Job List will open.
   
   
   
8. Wait until the job status in the Job List is completed rather than running, then select the job
   
   
   
9. Now click the Recover Files button to recover data from the calculation. This will automatically open the Display -> Data panel which allows you to display the recovered data.
   
   
   You can now delete the job and close the job list panel if you wish.

---

Index Next