Born effective charge and dielectric constant calculation in finite electric field: References :
  • Responses in the presence of an applied electric field
    XJ Wang and D. Vanderbilt, Phys. Rev. B 75, 115116 (2007).
    XJ Wang and D. Vanderbilt, Phys. Rev. B 74, 054304 (2006). The calculations require three steps: 1. run a scf ground-state calculation at zero electric field to get wave functions for the ground-state calculation in finite electric fields. 2. run a scf ground-state calculation in finite electric field. The electric field is controlled by the input variable 'efield'. And 'berryopt' should be 4. The input variable 'kptopt' should be set to be 2. 3. Based on the ground-state wave functions obtained in step (2), linear response calculations of phonon perturbation and electric field perturbation are performed. The critical input variables are: rfphon30 1 rfatpol30 1 2 rfdir30 1 1 1 rfelfd30 3 #turn on electric field perturbation in finite electric field. nqpt30 1 kptopt30 3 berryopt30 4 nsym30 1 #use no symmetry qpt30 0.0 0.0 0.0 The choice of k-point sampling N x N x N should be the same in the three steps and N is restricted to the even integers (2,4,6,8...).