[Wien] question about applying electric field in wien2k

[Laurence Marks]

The documentation is a little ambiguous (needs updating). Option 8 adds a
constant potential, not a field -- all the options add some form of
potential.

One word of caution: make sure that the symmetry you are using is
compatible with an electric field.

--
Professor Laurence Marks
Department of Materials Science and Engineering, Northwestern University
www.numis.northwestern.edu
"Research is to see what everybody else has seen, and to think what nobody
else has thought" Albert Szent-Györgyi

On Wed, Jan 4, 2023, 04:54 Zohreh Alsadat Nourbakhsh <
za.nourbakhsh at ph.iut.ac.ir> wrote:

> Dear Wien2k admins and users
>
> I am using WIEN2k_21.1 on linux mint 21 (MATE 64-bit) mint code for apply
> external electric field to a two dimensional semimetal system.
> Unfortunatly, after following the userguide instructions, it seems that
> external electric has almost no effect on my electronic band structure.
>
> I have tried various values of IFIELD paramater (30, 8000, 10000, 11000,
> 12000), but the expected splitting in the band crossing did not happen. I
> also tried a lot to reproduce the calculations in the results of the
> article (https://doi.org/10.1016/j.physe.2012.04.017) on bilayer
> graphene, but I failed to observe the reported spliiting after applying
> electric field.
>
> my case.in0 input file for electric filed application:
>
> TOT  XC_PBE     (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
>
> NR2V      IFFT      (R2V)
>    18   18  216    2.00  1 NCON 9  # min IFFT-parameters, enhancement
> factor, iprint, NCON n
> 8000 0.3
> 8000 0.3
>
> Your kind help is highly appreciarted.
>
>           Best Regards
>
>           Z.Nourbakhsh
>
>
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