Recent content by wkxez

Thanks. As you said, I can cut the rectangular box into hexgonal box, but it will need more atoms in one unit box in order to make that structure. Maybe it will be costly. Can I use these high symmetry kpoints of rectangular box to get the band gap?

Thanks for your reply. i know what you say. What I really want to know is how to choose the path for the mesh.

hello, is there anyone who can help me in the band gap calculation. my situation is that: I can calculate the band gap of sigle crystalline graphene, because i know the high symmetrical pionts of the first Brillouin zone of an hexagonal crystalline(M-G-K-M). But the problem is that...

Thank you for your reply,Why is it ill defined for non-crystalline material? And you may misunderstand my question. I want to get the relative potential energy of each atom in a structure,not energy per atom.

I now know that i can get the force F of each atom from the results of vasp relaxation calculation .In the classical theory,F= dU/dr(U is the potential energy),,so if it's possible to get the potential energy from the VAsp or other package calculation?

I am a freshman in DFT calculation. I don't understand the DFT method clearly,but I want to use DFT to do some calculations. My question is that how how can I get the potential energy of each atom in a structure using DFT package ,which I have done by using classical MD method in Lammps(the...