QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: HS on July 26, 2016, 08:27

Title: Problems with fcc primitive cell of tantalum
Post by: HS on July 26, 2016, 08:27

I want to generate 1nm diameter of nanoparticles from fcc primitive cell of tantalum. There is no fcc primitive cell in the vnl database so, I have generated myself but  I am not able to create the nanoparticles as the option of cluster radius doesnot appears. What can be done?

Thanks
HS

Title: Re: Problems with fcc primitive cell of tantalum
Post by: Jess Wellendorff on July 26, 2016, 10:58

Your CIF files defines a triclinic lattice, so after adding the CIF to the Stash in the Builder, you need to turn it into an FCC lattice:
- Bulk Tools --> Lattice Parameters
- Click "Lattice Type" and select Face-Centered Cubic.

You may need to adapt the lattice constant afterwards.
The Wulff Constructor will now accept the configuration.

Title: Re: Problems with fcc primitive cell of tantalum
Post by: HS on July 28, 2016, 10:28

Thank you very much. It works!!