quantum{ exchange_correlation{} }

Provides options to calculate exchange-correlation effects. This is not calculated by default.

type

value:

string

options:

lda : Include exchange-correlation effects in the LDA approximation (Local Density Approximation)

lsda : Include exchange-correlation effects in the LSDA approximation (Local Spin Density Approximation)

initial_spin_pol

value:

float between 0.0 and 1.0

default:

0.0

Breaks spin up/down symmetry if no magnetic field is present.

output_spin_polarization{}

output spin polarization [dimensionless]

output_exchange_correlation{}

output exchange correlation potentials in [eV].

Note

It is advised to use this keyword together with run{ quantum_density{} } (optional)