Dear ATK-developers,
I want to know the effect of poisson solver and periodic condition, so i did the several calculation of MoS2 monolayer.
MoS2 monolayer created by removing one unit of MoS2 from bulk and optimized it. here, i have considered periodicity in A and B direction and 25A vaccum created in C direction.
computational details are
K points (10x10x1)
GGA-BPE
LCAO-DZDP and remaining by defaults parameters considered.
total energy of MoS2 (unit cell) monolayer are
E = -1176.97 (FFT2D with dirichlet BC)
E = -1177.17 (multigrid with neumann)
E= -1176.98 (FFT with periodic BC)
I read from the previous post that milti-grid used for device application.
So, Please explain me in details about the poisson solver and boundary condition.
what poisson solver and BC should use for 2D monolayer.