Band Decomposed Charge density
Posted: Sun Mar 07, 2021 8:15 am
Dear all I am trying to plot Band decomposed charge density for MOS2/WS2 hetrostructure.
I am sharing the input tags and also the vesta plots for my structure
SYSTEM = MoS2/WS2
ISTART = 1
ISPIN = 2
ICHARG = 11
ISMEAR = -5 ! Tetrahedron
ENCUT = 400
PREC = Accurate
IVDW = 1
IBRION = -1
NSW = 0
EDIFF = 0.000001
EDIFFG = -0.001
LCHARG = .TRUE.
LPARD = .TRUE.
IBAND = 17 18 19 20
LSEPB = .TRUE.
KPUSE = 1 2 3 4
I have attached the Reference paper.Kindly tell me why my plot is not like the one plotted in reference paper. Please guide me how to modify these plots.
I am sharing the input tags and also the vesta plots for my structure
SYSTEM = MoS2/WS2
ISTART = 1
ISPIN = 2
ICHARG = 11
ISMEAR = -5 ! Tetrahedron
ENCUT = 400
PREC = Accurate
IVDW = 1
IBRION = -1
NSW = 0
EDIFF = 0.000001
EDIFFG = -0.001
LCHARG = .TRUE.
LPARD = .TRUE.
IBAND = 17 18 19 20
LSEPB = .TRUE.
KPUSE = 1 2 3 4
I have attached the Reference paper.Kindly tell me why my plot is not like the one plotted in reference paper. Please guide me how to modify these plots.