| Re: SiC polymorphic DOS does not match with VASP ( No.1 )|
- Date: 2022/08/24 14:11
- Name: T. Ozaki
For such a slimline unit cell with very sharp angles between unit cell vectors, the convergence of the numerical integration
by the regular mesh tends to be quite slow. To check the convergence, I increased scf.energycutoff to 2000 Ryd., and got
a proper gap of ~ 2 eV, being comparable to that shown at https://materialsproject.org/materials/mp-624397
On the other hand, for the conventional cell including 66 atoms, it turned out that the scf.energycutof of 220 Ryd. is enough
to get the proper gap, which implies that the convergence for scf.energycutof strongly depends on the shape of the unit cell.
So, I wonder that this is a good example reminding us that we need to be careful when a slimline unit cell with very
sharp angles is treated.