Re: [Pw_forum] Band structure calculation with external electric field.

[plgong]

Dear Barnali Bhattacharya,
 I think you can fully relax (vc-relax) the structure without the field firstly 
to get the optimized result.
 Then, you can just relax adding the field. Lastly,  it needs to test the 
results before and after adding field
in your bands calculation. 

Best wishes

P. L. Gong
ISSP, China





> -原始邮件-
> 发件人:"Barnali Bhattacharya" <barnalidgbh...@gmail.com>
> 发送时间:2014年10月21日 星期二
> 收件人:pw_forum@pwscf.org
> 抄送:
> 主题:[Pw_forum] Band structure calculation with external electric field.
> 
> 
> 
> 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 
> scfcalculations without electric field, then again did the scfcalculation 
> 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 nscfcalculations with 
> electric field. Now I have to calculate the bandscalculation. But I am 
> confused about the step. Now my question is–
> Ø1)  Is it necessary to optimize (vc-relaxed) the structure with an electric 
> field before performing the scfcalculation?
> Ø2) 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

--


Addr: Institute of Solid State Physics, Chinese Academy of 
Sciences, Hefei, Anhui 230031, China
Tel: +86-551-65591591(office), 18756086113(cell phone)
Email: plg...@theory.issp.ac.cn






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[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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