The delta keyword

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Purpose

  • This keyword is used to specify a displacement for calculating the force constants sing the finite-displacement method.

Grammar

  • It only has one parameter, which is the displacement (in units of A) for calculating the force constants.

Examples

  • To set a displacement of 0.005 A, just write
cutoff 0.005

Tips

  • We recommend a value between 0.001 A and 0.01 A for the displacement.

Related keywords

cutoff