JDFTx  1.2.1
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core-overlap-check

Syntax:

core-overlap-check <condition>

Description:

Checks for core overlaps between ionic pseudopotentials based on <condition>:

  • additive: checks for interatomic distance < (R1 + R2)
  • vector: checks for interatomic distance < sqrt(R1^2 + R2^2) (default)
  • none

Properties:

Requires:     (None)

Forbids:     (None)

Allow multiple:    no

Default:

core-overlap-check vector

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