PAO_POTENTIAL

Section can be repeated.

Settings of the PAO potentials, which are atomic kind specific. [Edit on GitHub]

Keywords

• BETA

• MAXL

• MAX_PROJECTOR

• WEIGHT

Keyword descriptions

BETA

Type: real
Default: 1.00000000E+000

Description: Exponent of the Gaussian potential term.

Mentions: ⭐PAO-ML

[Edit on GitHub]

MAXL

Type: integer
Default: 0

Description: Maximum angular moment of the potential (must be an even number).

[Edit on GitHub]

MAX_PROJECTOR

Type: integer
Default: 2

Description: Maximum angular moment of the potential’s projectors. Used only by the GTH parametrization

[Edit on GitHub]

WEIGHT

Type: real
Default: 1.00000000E+000

Description: Weight of Gaussian potential term.

[Edit on GitHub]