RESTART

From FEFF

RESTART

Advanced

If RESTART is specified, FEFF will start the SCF calculation of the potentials from an existing ‘pot.bin’ file, rather than starting from overlapped atomic potentials. This way one can continue an earlier SCF calculation (e.g. after it ran out of iterations), or one can use an existing set of potentials as a good starting point for a similar structure (e.g., after making small changes to the atom coordinates). Note that this strategy is not guaranteed to lead to good results, or to even converge. This is a new feature and has not been tested in all possible situations. If you need assistance, please contact us.

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