[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" <barnalidgbhatt at gmail.com>
> 发送时间:2014年10月21日 星期二
> 收件人:pw_forum at 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

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Addr: Institute of Solid State Physics, Chinese Academy of 
Sciences, Hefei, Anhui 230031, China
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Email: plgong at theory.issp.ac.cn
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