ISHIFT

ISHIFT = [integer]
Default: ISHIFT = 3
Description: The tag ISHIFT selects the method used for generating unique offsets between the lower and upper crystals.

All methods (other than ISHIFT=0) will generate NSHIFT number of shifted structures, each with unique offsets.

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• ISHIFT=0

User-defined shift value, set by SHIFT.

• ISHIFT=1

Apply random shifts.

• ISHIFT=2

Match the average trnas-interfacial bond to the average of the two crystals' bulk bonds.

• ISHIFT=3

Use the ISHIFT=2 method to determine the best interface separation and then generate the shifts within that plane that should best describe the offset energy hyperspace for that plane. The odd-numbered structures correspond to the 'best' matches to bulk average bond, whilst the even numbered structures correspond to the 'worst' matches to bulk average bond (with each successive number being less good and less bad, respectively).

• ISHIFT=4

Use the density of neighbours matching method as outlined in the ARTEMIS paper. This method attempts to compensate each missing bond at the surface (when compared to the supplied bulk) with the new bonds between the lower and upper crystal surfaces.