Setup Atom

The setup for atoms in KSSOLV2.0 is simple. Here we set up H and Si atoms as an example, which will be used in the following more complicated examples.

The above example shows two ways of construction for atoms. The input for Atom can be either the atom number or atom symbol.

In the command window, typing a1 provides detailed information about the atom.

>> a2

a2 =

  Atom with properties:

    symbol: 'Si'
      anum: 14
     amass: 28.0860
     venum: 4
      iloc: 1
      occs: 2
      occp: 2
      occd: 0
       iso: 0
        ic: 0
     isref: 1
     ipref: 1
     idref: 1