If the surface is neutral then field will produced no effect.add some deffect in your system at surface or inside then you will observe the effect On Dec 20, 2015 8:11 PM, "luobc13" <[email protected]> wrote:
> Dear Muhammad, > Thank you for replying me. I have runned the scf calculation of > BaTiO3 001 slab, and I have added the “ExternalElectricField” according to > the manual. But I still find that the external electric field has no effect > to the total energy. It doesn't work, why?? > > Bingcheng > 2015-12-20 > ------------------------------ > luobc13 > ------------------------------ > *From:*Muhammad Ilyas Physics Department <[email protected]> > *Date:*2015-12-19 22:52 > *Subject:*Re: [SIESTA-L] Effects of External electric field on total > energy and polarization of BaTiO3 > *To:*"siesta-l"<[email protected]> > *Cc:* > > > Dear there is no package in siesta for applying electric field for bulk > systum.that is under development > On Dec 19, 2015 6:44 PM, "luobc13" <[email protected]> wrote: > >> Dear colleagues, >> >> I have been using VASP, but I find there are errors in double well energy >> curve for BaTiO3. For the same structure, I can obtain the double well >> energy curve via SIESTA code. As a result, I turn to SIESTA. Now I am >> calculating the effects of external electric field on the electronic >> structure and polarization of bulk BaTiO3 via Siesta. I have added the >> “ExternalElectricField” according to the manual. >> >> But after taking a series of run, the results are all same for different >> electric field in range of 0.001~0.1 V/Ang. I don’t know where I am wrong; >> could someone give me a hand? The attached is my input file. >> >> I also appreciate it if someone helps me about the calculation of >> polarization. >> >> Thank you! >> >> >> >> Regards, >> >> Bingcheng Luo >> >> >> >> ----------------------------------------- >> Dr. Bingcheng Luo >> School of Materials Science and Engineering >> Tsinghua University >> Beijing 100084 >> P.R. China >> Email: luobc13 at mails.tsinghua.edu.cn >> 2015-12-19 >> ------------------------------ >> luobc13 >> >
