Creating ions using Builder

[anuppanindre]

Hello All:

I am using VNL 2016.1 and would like to know how I could create charged species like halides or nitrate ions using the Builder module. I wish to export the structure as a POSCAR for a VASP/DFT calculation. Is there a method to achieve this using the GUI VNL provides?

Thanks in advance!

Anup

[Umberto Martinez]

With VNL and in the Builder in particular, you can create the structure of your molecule/crystal/... , i.e. coordinates of your atoms in space.
Making your system charged is something you will need to do within VASP.

[Petr Khomyakov]

You can export the structure as a POSCAR file of VASP, see the tutorial http://docs.quantumwise.com/tutorials/vnl_io_export/vnl_io_export.html?highlight=export. You may also use the VASP scripter to setup a VASP calculation (input files) directly from VNL, see http://docs.quantumwise.com/tutorials/vasp_scripter_addon/vasp_scripter_addon.html?highlight=vasp%20addon.

To construct a structure of interest, you may import it to the Builder from the Database or from Plugin: Add -> Database, or Add -> from Plugin. The latter has many options .

[anuppanindre]

Thank you for the help! I will try this and see if it works!