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13.5.1 ICORE, RCLOC tags

The ICORE, respectively the RCORE line, determines the local component of the pseudopotential; one of these lines must be supplied in the PSCTR file. If ICORE is supplied, the local pseudopotential is set to the first pseudopotential with the l-quantum number equal to ICORE found on the PSEUDO file. Alternatively, if the RCLOC flag is found on the PSCTR file, than the exact AE potential is truncated at RCLOC and set to

for r< RCLOC. C and A are determined so that the potential is continues at the cutoff RCLOC. This potential is used as the local potential.



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Mon Mar 29 10:38:29 MEST 1999