xc -exchange-correlation functional

DESCRIPTION

The xc variable determines the exchange-correlation functional used in the Kohn-Sham hamiltonian. Allowed values are:
 

• NONE: No exchange correlation is used.

 
• LDA: Local Density Approximation. This is the default. The results of Ceperley and Alder parametrized by Perdew and Zunger are used.

 
• PBE: Perdew-Burke-Ernzerhof. GGA functional in Phys. Rev. Lett. 77, 3865, (1996).

 
• BLYP: Becke-Lee-Yang-Parr. GGA functional. Note: only available for spin unpolarized systems (spin = OFF).

If the spin variable is set to ON, the corresponding spin-polarized functional is used.

ALLOWED VALUES

NONE, LDA, PBE

DEFAULT VALUE

LDA

RELATED INFORMATION

spin