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QuantumATK => General Questions and Answers => Topic started by: anuppanindre on August 5, 2016, 20:55

Title: Creating ions using Builder
Post by: anuppanindre on August 5, 2016, 20:55

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

Title: Re: Creating ions using Builder
Post by: Umberto Martinez on August 8, 2016, 09:58

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.

Title: Re: Creating ions using Builder
Post by: Petr Khomyakov on August 8, 2016, 10:04

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 .

Title: Re: Creating ions using Builder
Post by: anuppanindre on August 11, 2016, 20:15

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