JDFTx  1.7.0


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


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.


Requires:     electric-field

Forbids:     (None)

Allow multiple:    no

Default:     (None)

Back to: Input file documentation or Index of commands