Thanks Dr. Vozny for your reply. You are right about no need to apply external E field to calculate the inherent dipole of asymmetric slab. However, what I plan to do is to take a look how this dipole reacts to external E field, that is why I am interested in using both functions at the same time.
Actually I tried other way. I used a very big vacuum between slabs. But it seems more difficult to get SCF converged.... Regards! H.H.Guo > -----原始邮件----- > 发件人: "Alexander Vozny" <[email protected]> > 发送时间: 2011年4月10日 星期日 > 收件人: [email protected] > 抄送: > 主题: Re: [SIESTA-L] Dipole correction + external E field > > ExternalElectricField has a bug in siesta 3, and should be fixed in the > next release. > Nevertheless, as far as I understand, the SlabDipoleCorrection should > work fine and it does not require the explicit call to > ExternalElectricField. > > (Both options are implemented in the same .F file and you can try to fix > the bug, by comparing the file to siesta 2) > > > 1. SlabDipoleCorrection .true. > > 2. %block ExternalElectricField > > 0.0 0.0 1.0 V/Ang > > %endblock ExternalElectricField -- Magnetism and Magnetic Materials Division Shenyang Materials Science National Laboratory Institute of Metal Research Chinese Academy of Sciences 72 Wenhua Road,Shenyang 110016, China +86-15140243901 (mobile) work: [email protected]
