Hi, Fei The program will determine the opitimal charge redistribution itself, in your case, the charge will be carried by Ca, since its electronegativity is among the most positive. Even if the slab is more electropositive and you "somehow" successfully specify the charge state of Ca with +2, the optimized electronic structure of this system will be the same as setting NetCharge=2 to the Ca/substrate system.
2012/11/23 毛飞 <[email protected]> > Hi, Bing > > > > If I use NetCharge = 2 in my input file, I just set the net charge of the > whole system, how can I know it is the charge carried by Ca ion.**** > > > > What’s more, is there any electronic structure of certain element for the > NetCharge = 2?**** > > ** ** > > Best**** > > ** ** > > Fei**** > > > > > -----原始邮件----- > *发件人:* "Huang Bing" <[email protected]> > *发送时间:* 2012年11月23日 星期五 > *收件人:* "毛飞" <[email protected]> > *抄送:* "[email protected]" <[email protected]> > *主题:* Re: Re: [SIESTA-L] Pseudooptential of ion > > > Hi, Fei > You can use NetCharge = 2. > But it's not advised to do charged systems other than > atoms and molecules in some type of cells since the > Madelugn correction cannot be applied to make your > system converge. > > > 2012/11/23 毛飞 <[email protected]> > >> Hi, Bing >> >> Thank you for your reply. But in my case, Actually, I want to simulate >> the interaction of Ca2+ ion with the surface atoms of other substance >> within Siesta. I am just wondering the effects of the electronic structure >> of the ion. How to got this goal with Siesta?**** >> >> **** >> >> Any comment or suggestion is appreciated.**** >> >> Fei >> >> >> >> -----原始邮件----- >> *发件人:* "Huang Bing" <[email protected]> >> *发送时间:* 2012年11月23日 星期五 >> *收件人:* "[email protected]" <[email protected]>, [email protected] >> *抄送:* >> *主题:* Re: [SIESTA-L] Pseudooptential of ion >> >> >> Hi, Fei >> >> It's not necessary to generate psp of Ca2+. A good psp should >> have the feature of transferability, that means it can “adapt to" >> any chemical environment, e.g., surface, oxide, etc). >> >> best regards, >> Bing >> >> >> 2012/11/22 毛飞 <[email protected]> >> >>> Hi, all**** >>> >>> **** >>> >>> I want to generate a pseudopotential of ionic configuration of Calcium >>> (Ca2+). I have not done this before, and fail to test with Siesta. So >>> any comment or suggestion is appreciated. I attach the inp file for ATOM >>> codes.**** >>> >>> **** >>> >>> Regards**** >>> >>> **** >>> >>> Fei Mao**** >>> >>> **** >>> >>> Beijing Normal University, China**** >>> >>> >>> >>> >> >
