QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: shivgy on November 27, 2014, 03:01

Title: Interface of two cell with different cell sizes
Post by: shivgy on November 27, 2014, 03:01

I want to interface two cell with different cell sizes. Lets consider the cell sizes be 5.43 x 5.43 x 5.43 Å3, and  3.84 x 5.43 x 3.84 Å3 ( as given in tutorial : http://www.quantumwise.com/publications/tutorials/item/834-calculating-interfacial-thermal-conductance-using-molecular-dynamics ) how do I know the repetition parameter which makes them of equal cell size.
Thank you

Title: Re: Interface of two cell with different cell sizes
Post by: Umberto Martinez on November 27, 2014, 11:46

From the Builder, use the Builders->Interface Tools.
Drag and drop the two structures to the first and second windows of the plugin.

If you then click on Select Surface Cells you will be able to select the cells you wish.