UNFREEZEF

From FEFF

Useful

UNFREEZEF

In many applications of f-electron systems, we found that it is usually preferable to freeze the f-electron density to that for atomic calculations in order to achieve well converged SCF potentials. This is the default in FEFF9. If one still wants to attempt to calculate the f-DOS self-consistently, as in FEFF8.00 and 8.10, the UNFREEZEF card should be used.

* To include f-electrons in SCF calculations use
UNFREEZEF