JDFTx  1.2.1
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bulk-epsilon

Syntax:

bulk-epsilon <DtotFile> [<Ex>=0] [<Ey>=0] [<Ez>=0]

Description:

Calculate dielectric constant of a bulk material given the electrostatic potential output from another calculation on same system with a different electric field.

  • <DtotFile> contains the electrostatic potential from the other calculation
  • optional <Ex>,<Ey>,Ez> specify the electric-field applied in the calculation that generated <DtotFile>. It is recommended to apply field only to one reciprocal lattice direction, and use a supercell of the material along that direction.

Properties:

Requires:     electric-field

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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