Run a MgO properties calculation: Charge Density Slide

In this exercise you will perform calculations of properties by exploiting the wavefunction of an MgO crystal obtained in the previous exercise.

A prerequisite for calculating properties is to analyse a wavefunction, otherwise the properties items are grayed out.

Select Calculate -> CRYSTAL -> Properties -> 2D Charge Density.

In the CRYSTAL 2D Charge Density panel set the number of points equal to 100.
 
 
 
  Press the button Create Grid, in order to open the Create Plane window.
 
 
 
  Enter a name for the plane, click on the create button the panel will change to
 
 
 
  Select the Convetional Lattice toggle and insert the Miller indices corresponding to a face of this cell
 
 
 
  Press the button MillerAB and the select OK to close the panel. You can now select the plane you have just created in the CRYSTAL 2D Charge Density panel.
 
 
 
  Press OK to start the properties calculation.
 
 
 
  When the status of the "CRYSTAL Charge Density slice" job in the panel shows "completed", select the job and then click on Recover Files. The Data Display window will open:
 
 
 
  Scroll down the top widget to find the 2D data item and select it. Select the Contours display type and click on the Display button. The contour control panel will appear.
 
 
 
  Set the max level equal to 0.1 as shown in the following figure.
 
 
 
  In the 3DViewer window the map is shown.
 
 
 
  If you select the displayed plane you created in the Data panel you can toggle the visibility of the plane to make the contours easier to see.

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