Dear QE user,
I am a new user of QE. I want to calculate the band structure of bi-layer
graphene by employing external electric field. I have done the scf
calculations without electric field, then again did the scf calculation
with an electric field included in the z-direction (efield_cart (1) = 0.
d0, efield_cart (2)=0.d0,
efield_cart(3) = 0.001d0,). Then I have done the nscf
calculations with electric field. Now I have to calculate the bands
calculation. But I am confused about the step. Now my question is –
Ø 1) Is it necessary to optimize (vc-relaxed) the
structure with an electric field before performing the scf calculation?
Ø 2) In the band calculation am I include the ‘lelfield = .
true.’ option?
Could anyone please guide me and share their experience?
I am waiting for positive response
Thanking you in advance.
Sincerely
barnali
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