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: real = 1.00000000E+000 

Mentions: ⭐PAO-ML

Exponent of the Gaussian potential term. [Edit on GitHub]

MAXL: integer = 0 : Maximum angular moment of the potential (must be an even number). [Edit on GitHub]

MAX_PROJECTOR: integer = 2 : Maximum angular moment of the potential’s projectors. Used only by the GTH parametrization [Edit on GitHub]

WEIGHT: real = 1.00000000E+000 : Weight of Gaussian potential term. [Edit on GitHub]