POTENTIAL

Section of information on potential. [Edit on GitHub]

Subsections

Keywords

Keyword descriptions

CONFINEMENT

Type: real[ ]
Default: 0.00000000E+000 0.00000000E+000 0.00000000E+000
Usage: CONFINEMENT prefactor range exponent (POLYNOM) CONFINEMENT prefactor range r_onset (BARRIER)

Description: Definition of parameters for confinement potential (a,b,c)

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CONFINEMENT_TYPE

Type: enum
Default: POLYNOM
Usage: CONFINEMENT_TYPE (NONE|POLYNOM|BARRIER)

Description: Define functional form of confinement potential.

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]

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POTENTIAL_FILE_NAME

Type: string
Default: POTENTIAL
Usage: POTENTIAL_FILE_NAME

Description: Name of the pseudo potential file, may include a path

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POTENTIAL_NAME

Type: string
Aliases: POT_NAME
Usage: POTENTIAL_NAME

Description: The name of the pseudopotential for the defined kind.

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PSEUDO_TYPE

Type: enum
Default: NONE
Usage: PSEUDO_TYPE (NONE|GTH|UPF|ECP)

Description: Pseudopotential type

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

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