- charge_state - Charge deviation from a neutral system.
- real number; no limit; 0
electrons_mod and fields_mod; electrons_obj and fields_obj; escharge_state and fd%o%charge_state
default is used - compensation - Method used to deal with the divergent electrostatic potential.
- character; UB, LMCC; UB
fields_mod; fields_obj; fd%o%ccompensation
default is used
UB invokes the use of a uniform compensating background charge.
LMCC invokes the local-moment counter charge method. [Physical Review B 60, 1551 (1999)][Physical Review Letters 84, 1942 (2000)]
Note: The lmcc method is currently available only for ncp calculations. - lmcc_bulk - Indicates that the cell is to be surrounded by bulk material in the lmcc method.
- character; ON, OFF; ON
fields_mod; NA; NA
default is used - lmcc_site - Coordinates (lattice representation) of the counter charge in the lmcc method.
- 3 real numbers; [0,1] enforced by program; no defaults
fields_mod; fields_obj; fd%o%lmcc_site
program terminates - lmcc_width - Width of the Gaussian counter charge in the lmcc method.
- real number; > 0.5 and small enough so that the entire charge is contained in the cell; 1.50
fields_mod; fields_obj; fd%o%lmcc_width
default is used
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