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QuantumATK => General Questions and Answers => Topic started by: mbkivy on July 19, 2016, 23:44

Title: orthogonal fcc supercell along [111]
Post by: mbkivy on July 19, 2016, 23:44

Hello,
Sorry for this basic question but I appreciate if somebody could help me out.
How can I make a fcc supercell along [111] direction? when I try that with "builder", it's not orthogonal. What kind of transformation matrix I should apply to align ABC atom axes to XYZ planes?

Thank you,

Title: Re: orthogonal fcc supercell along [111]
Post by: Jess Wellendorff on July 20, 2016, 09:11

To get an orthogonal fcc(111) supercell:
1. start out from the primitive fcc cell, e.g. silver.
2. Builders --> Surface (Cleave). Choose the [111] Miller indices.
3. Bulk Tools --> Supercell. Choose Base-centered Orthogonal, and click Transform.

The resulting supercell is orthogonal, but the ABC vectors are not aligned with the XYZ vectors. This is easy to fix: Use again the "Surface (Cleave)" tool, but select the [001] Miller indices in order to retain the fcc(111) facet.

Title: Re: orthogonal fcc supercell along [111]
Post by: Anders Blom on July 20, 2016, 09:12

Trivial, see screenshot - just align the vectors on the second screen of the Cleaver
That is
1. Start from fcc
2. Open Cleaver, choose 111
3. Align vectors as shown

Title: Re: orthogonal fcc supercell along [111]
Post by: mbkivy on July 20, 2016, 17:02

Thank you very much Jess and Anders.