functional keywords

XC-functional parameters

functional.list

List of exchange-correlation functional used in the calculation. Any number of exchange-correlation functionals can be listed. A list of the functionals may be found on the LibXC website.

type: cell array of strings

default: {'XC_LDA_X','XC_LDA_C_PW'}

example: functional.list = {'XC_GGA_X_PBE','XC_GGA_C_PBE'

functional.libxc

Use LibXC wrapper if functional.libxc = true; most functionals may only be used if functional.libxc = true, only {‘XC_LDA_X’,’XC_LDA_C_PW’,’XC_GGA_X_PBE’,’XC_GGA_C_PBE’} may be listed if functional.libxc = false.

type: scalar

default: false

allowed: true,false

example: functional.libxc = true

functional.isrelativistic

Use relativistic implementation of {‘XC_LDA_X’,’XC_LDA_C_PW’,’XC_GGA_X_PBE’,’XC_GGA_C_PBE’}

type: scalar

default: false

allowed: true,false

example: functional.isrelativistic = true

functional.mbjLim

Certain materials (e.g. 2D material) have a very low density in certain regions. The MBJ routines break and leads unphysical results in those regions. The parameter mbjLim tells RESCU to use regular LDA exchange in regions that have a density below mbjLim.

type: scalar

default: 0

example: functional.mbjLim = 1e-3

functional.mbjc

Value of the c parameter in Tran & Blaha’s MBJ09 functional. It is calculated by default.

type: scalar

example: functional.mbjc = 1.13

functional.includeU

Determines whether to include Hubbard-type interactions.

type: scalar

default: false

allowed: true,false

example: functional.includeU = true