spin -spin polarization control variable
DESCRIPTION
The spin variable determines the use of separate wavefunctions for up and down spin electrons. If spin is set to ON, wavefunctions for up and down spin are independent, allowing for spin polarization. Furthermore, the spin-polarized version of the exchange-correlation functional currently selected through the xc variable is used.
If spin is set to OFF (the default), electrons are paired. If the total number of electrons is odd, the highest occupied electronic state contains only one electron. The spin-unpolarized version of the current exchange-correlation functional is used.
DEFAULT VALUE
OFF
ALLOWED VALUES
ON, OFF
RELATED INFORMATION