Author Topic: Problems with fcc primitive cell of tantalum  (Read 3062 times)

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Offline HS

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Problems with fcc primitive cell of tantalum
« 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

Offline Jess Wellendorff

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Re: Problems with fcc primitive cell of tantalum
« Reply #1 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.

Offline HS

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Re: Problems with fcc primitive cell of tantalum
« Reply #2 on: July 28, 2016, 10:28 »
Thank you very much. It works!!