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 >
