Tag Info

8

You can use a tool called SeeK-path to get the high-symmetry points for your structure using the POSCAR file as an input. For instance, for graphene, your POSCAR could be C 1.0 1.22800000 -2.12695839 0.00000000 1.22800000 2.12695839 0.00000000 0.00000000 0.00000000 20. 2 direct 0.00000000 0.00000000 0.25000000 0.33333333 0.66666667 0.25000000 ...

5

The short answer is that this is a metal because of the following reasons: An insulator or semiconductor features a bandgap between the occupied and the unoccupied states. For a temperature of 0K the Fermi energy discriminates between these two different occupations. This means the bandgap has to be around the Fermi level. A bandgap means that there are no ...

3

I've never done this before but here is my guess of how you can do it. If the numbers you posted are the unit cell axes vectors with a vector for each column then their direct matrices are. \tag{1}\mathbf{A} = \begin{bmatrix}3.31 & 0.00 & 0.00 \\ 0.00 & 10.47 & 0.00 \\ 0.00 & 0.00 & 4.37\end{bmatrix}...

3

Here I show the typical calculation flow of GW in VASP: a DFT ground-state calculation. obtain DFT virtual orbitals GW calculation including LWANNIER90 TAG Compute Wannier functions and Obtain bandstructure by Wannier interpolation. PS1: use POTCAR like [XXX_GW]. PS2: If you want to include spin-orbit coupling, just add the following tags: LSORBIT=.TRUE....

Only top voted, non community-wiki answers of a minimum length are eligible