Setup Molecule

The setup for molecules in KSSOLV2.0 is based on Setup Atom. Here we set up \(SiH_4\) molecule as an example, which will be used in the following examples.

The above example shows a construction for molecule \(SiH_4\). In most cases, the atom location must be set accurately to obtain convergence in the Self Consistent Field Iteration.

In the command window, typing mol provides detailed information about the molecule.

>> mol

    mol =

      Molecule with properties:

           name: 'SiH4'
      supercell: [3x3 double]
          atoms: [2x1 Atom]
          alist: [5x1 double]
        xyzlist: [5x3 double]
           ecut: 12.5000
          ecut2: 50
             n1: 32
             n2: 32
             n3: 32
           vext: [32x32x32 double]
          nspin: 1
    temperature: 0
         natoms: [4 1]
            vol: 1000
            nel: 8
          ppvar: []
       xyzforce: []