I would like to simulate $\ce{Bi_2Se_3}$ using a DFT calculation on VASP. However, it seems I am not able to get a result; the electronic steps take $\sim \infty$ of time to complete. Here are the details of my input.
INCAR file:
System = bi2se3 soc calculation -- SCF
ISMEAR = 0
SIGMA = 0.2
EDIFF = 0.00000001
PREC = Accurate
LSORBIT = .TRUE.
NCORE = 16
ICHARG = 2
ENCUT = 500
KPOINTS file:
Automatic Mesh generation
0
M
15 15 15
0 0 0
I am pretty sure the structure file is correct. However, I did not relax the bulk structures. I suspect the problem could be due to the density of the Brillouin zone grid mesh / the ENCUT
parameter value, but I am not sure. How can I approach this problem? Currently, the calculation seems to be frozen even before the output shows the table of the electronic steps.
code
block for the input parameter. $\endgroup$