Which are the considerations needed, especially regarding symmetry, when I simulate a supercell formed by two different types of unit cells? For example, what would happen if it is formed by four silicon unit cells ordered in a 2x2 matrix at the bottom of the z axis and by other 4 equally distributed (2x2 matrix) hafnium oxide unit cells located over the formers. More specifically, would VASP apply symmetry to the whole super cell, creating layers or Si and HfO2 one over the other in the z-axis direction, or would it only put one layer of Si and the rest of HfO2? Moreover, which would be the influence of the ISYM and SYMPREC parameters?

I have had troubles finding relevant info so Thank you very much in regards

Greetings

More Diego Benalcázar Ruiz's questions See All
Similar questions and discussions