Dear experts,

Please find attached structures of doped graphene during and after geometry optimization. I have optimized graphene supercell with substitutional doping in the hexagonal ring of the graphene with different supercell sizes, and different input parameters in the INCAR of the vasp, but I have found that in each case the hexagonal arrangement of atoms is distorted to a large degree. However, similar studies have been published with hexagonal structure of doped graphene. Could anyone guide me how to solve the problem of geometry distortion to a large extend after geometry optimization/relaxation of the doped graphene?

Thank you.

I have used the following parameters in the INCAR, but got similar structure distortion.

ISTART = 0

INIWAV = 1

ICHARG = 2

NWRITE = 2

 ENCUT = 520.00 eV

EDIFF = 1.0E-05 eV

PREC = Accurate

EDIFFG = -0.01

NSW = 500

IBRION = 1/2

ISIF = 2/3/4

ISMEAR = 0/-5

SIGMA = 0.05

GGA = PE

NEDOS = 1001

LREAL = A

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