My Community

Dear VASP support,
I am trying to calculate band structure under external Electric field along
z direction using EFIELD, DIPOL, LDIPOL =.TRUE., and IDIPOL = 3 in a scf
calculation. Then I have used CHGCAR file from this scf step in the next nscf
band structure calculation.
My question is, do I need to use again EFIELD, DIPOL, LDIPOL =.TRUE., and
IDIPOL = 3 in the second nscf step for the band structure calculation?

Many thanks for any help!

Kind regards,
Fahmida

Dear Fahmida,

thank you for reaching out to us on the official VASP forum.

I would leave the INCAR file untouched apart from changing ICHARG = 11. See also discussions:

https://vasp.at/forum/viewtopic.php?t=18586

https://vasp.at/forum/viewtopic.php?t=19781

where users seem to follow that route to plot the bandstructure without problems. Let me know if there are any problems when attempting to run the bandstructure calculation.

Best regards,
Alex H.