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
