[Pw_forum] Band structure calculation with external electric field.

[Barnali Bhattacharya]

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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