I am trying to observe the effect of the electric field on 2D materials. I applied electric field by introducing three tags:
LDIPOL = .TRUE. IDIPOL = 3 # for Z direction EFIELD = X # eV/A**
in INCAR, first in SCF and then in band structure calculation (NSCF).
Those are the same three lines (except in a different order), as what Tristan Maxson suggested in his answer to: Electric Field Calculations in VASP
But I could not get the reported results. Am I doing something wrong?
I am not getting any error, I am just unable to report the published data.
I applied electric field on stanene. After relaxing stanene with
ISIF =4, I used
EFIELD tags in sc and then in bands (
ISTART =1, ICHARG = 11) calculations. For zero electric field, I am getting bandgap around 73.6 meV which is the same as reported. But as the electric field increases, the mismatch between values occurs. Like for E = 0.001eV/A, I am getting 71.1 meV and the reported one is 76.3 meV. For E = 1.0eV/A, I get 66.216 meV, and reported one is 318.3 meV
Sn 1.0000000000000000 4.6730959813628878 -0.0000000228025768 -0.0000000000000001 2.3365474619415303 4.0470201968368267 0.0000000000000001 -0.0000000000000006 0.0000000000000005 19.2995674192802440 Sn 2 Direct -0.0000000000000000 0.0000000000000000 0.4986167295676965 0.3333332607201882 0.3333333333333357 0.4545313204323064 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00