POTENTIAL

Section of information on potential. [Edit on GitHub]

Subsections

• ECP
• GTH_POTENTIAL

Keywords

• CONFINEMENT

• CONFINEMENT_TYPE

• POTENTIAL_FILE_NAME

• POTENTIAL_NAME

• PSEUDO_TYPE

Keyword descriptions

CONFINEMENT: real = 0.00000000E+000 0.00000000E+000 0.00000000E+000

Usage: CONFINEMENT prefactor range exponent (POLYNOM) CONFINEMENT prefactor range r_onset (BARRIER)

Definition of parameters for confinement potential (a,b,c) [Edit on GitHub]

CONFINEMENT_TYPE: enum = POLYNOM

Usage: CONFINEMENT_TYPE (NONE|POLYNOM|BARRIER)

Valid values:

• NONE Do not use confinement potential

• POLYNOM Use polynomial confinement potential: a*(R/b)^c

• BARRIER Use a smooth barrier potential: a*F[R-c)/b]

Define functional form of confinement potential. [Edit on GitHub]

POTENTIAL_FILE_NAME: string = POTENTIAL

Usage: POTENTIAL_FILE_NAME

Name of the pseudo potential file, may include a path [Edit on GitHub]

POTENTIAL_NAME: string

Aliases: POT_NAME

Usage: POTENTIAL_NAME

The name of the pseudopotential for the defined kind. [Edit on GitHub]

PSEUDO_TYPE: enum = NONE

Usage: PSEUDO_TYPE (NONE|GTH|UPF|ECP)

Valid values:

• NONE Do not use pseudopotentials

• GTH Use Goedecker-Teter-Hutter pseudopotentials

• UPF Use UPF norm-conserving pseudopotentials

• SGP Use SGP norm-conserving pseudopotentials

• ECP Use ECP semi-local pseudopotentials

Pseudopotential type [Edit on GitHub]