[Pw_forum] Berry phase in wave function

Mojtaba Mirseraji quantum.pwscf at gmail.com
Sat Dec 13 17:43:02 CET 2014

Hi Ayria

I know that lberry (Berry phase) is for insulating characters
You should choose insulating matters and Graphene has no insulating character
plz, notice that spontaneous polarization and in general electronic
and ionic polarizations can occur in gapped material (such as
insulators and semiconductors)
Please see and study "Modern theory of polarization" papers (like:
King-smiths- R.Resta, Vanderbilt and ....)


Mojtaba Mirseraji
Ph.D. Student
Arak University, Arak, I.R.Iran

On 12/13/14, pourya at flex.phys.tohoku.ac.jp
<pourya at flex.phys.tohoku.ac.jp> wrote:
> Dear all
> Hi
> I would like to include Berry phase in calculation of wavefunction of
> graphene but it seems I cannot to it by   lberry=.true.
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine iosys (1):
>      Berry Phase/electric fields only for insulators!
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
> is there any possibility to include geometry phase or Berry phase in
> wavefunction when I calculate graphene wavefunction.
> Best Regard,
> P.Ayria
> PhD student Japan
> Tohoku university
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