[Wien] question about applying electric field in wien2k

[Peter Blaha]

I suggest you stay with the default mode (the other options are more 
experimental) and put IFIELD=30.

This produces for EFELD=1.0 Ry a zig-zag potential along z of 0.5 (for 
z=0), -0.5 (for z=0.5) and again 0.5 for z=1.0.

Thus you need to setup a slab with your atoms centered around z=0.25  
and a vacuum thick enough so that you do not have atoms close to the 
kinks at Z=0 or z=0.5. Also make sure that you do not have inversion 
symmetry.

PS: As you noticed, there is a small bug in WIEN2k_21 for the E-field 
option and it must be specified in the 5th line ! (Will be fixed in the 
new release).


Am 04.01.2023 um 11:54 schrieb Zohreh Alsadat Nourbakhsh:
>
> 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
>
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html

-- 
-----------------------------------------------------------------------
Peter Blaha,  Inst. f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-158801165300
Email:peter.blaha at tuwien.ac.at           
WWW:http://www.imc.tuwien.ac.at       WIEN2k:http://www.wien2k.at
-------------------------------------------------------------------------
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230105/d03e6fa6/attachment.htm>