GCE

Define the settings of the grand canonical ensemble DFT [Edit on GitHub]

Keywords

• SECTION_PARAMETERS

• MIXING_COEF

• TARGET_WORKFUNCTION

Keyword descriptions

SECTION_PARAMETERS: logical = F

Lone keyword: T

Usage: &GCE ON

Controls the activation of grand canonical ensemble DFT [Edit on GitHub]

MIXING_COEF: real = 3.00000000E-001

Usage: MIXING_COEF 0.3

The proportion of the target work function mixed with the work function of the previous SCF iteration [Edit on GitHub]

TARGET_WORKFUNCTION: real = 1.60000000E-001 [hartree]

Usage: TARGET_WORKFUNCTION [eV] 0.16

The user input target work function of the symmetric slab model [Edit on GitHub]