Run a MgO properties calculation: 3D Charge Density

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 -> 3D Charge Density/Potential.

The CRYSTAL 3D Charge Density panel will open:
 
 
 
  Press the option Conventional in order to use the convertion cell as a reference for the calculation of the electron density. Select OK and the properties calculation will start as evident from the Job List panel
 
 
 
  When the status of the "CRYSTAL 3D Grid" 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 3D data item and select it. Now click on the Display button, the isosurface control box will appear.
 
 
 
  Set the iso level equal to 0.1 as shown in the following figure.
 
 
 
  In the 3DViewer window the isosurface is shown (this view has the atom size reduced via the Structure -> Display panel).
 
 
 
  In order to visualize a second isosurface, make sure that the 3D object is still selected, press Draw Isosurface, select the last line in the list of displayed objects and set the iso level equal to 0.2 as shown in the following figure.
 
 
 
  The two isosurface are given:
 
 
 
 

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