SrTiO3

Let’s take SrTiO3 Σ3[110]/(1-12) tilt grain boundary as an example. The initial structure is a cubic structure. Enter 110 for the Rotation axis, 3 for the Σ, and 1 -1 2 for the GB plane, and upload an initial structure. Remember to add the space between the integers in 1 -1 2. The default output formate is poscar for VASP calculations.

../_images/SrTiO3_fig1.png

Then click Build, you will see the following page. You can either copy & past the output or directly Download the file.

../_images/SrTiO3_fig2.png

In VASP calculations of interface models, we often want to fix some layers in the bulk. The web app provides a method to fix some layers in each grain. For example, if we want to fix 3 center layers in each grain, we can enter 3 for the Fix center layers.

../_images/SrTiO3_fig3.png

Then click Build, you will see the following page.

../_images/SrTiO3_fig4.png

Please note that the default tolerance factor to determnine if sites are in the same layer is 0.25 Angstrom.