Hi, Bing and Herbert Thank you for your kind replies.
Fei > -----原始邮件----- > 发件人: "Herbert Fruchtl" <[email protected]> > 发送时间: 2012年11月23日 星期五 > 收件人: [email protected] > 抄送: > 主题: Re: [SIESTA-L] Pseudooptential of ion > > Switch on Mulliken charges in the input. If you want more physically > meaningful > charges, look at Bader AIM charges, but you need a separate program for that. > > Herbert > > On 23/11/12 02:52, 毛飞 wrote: > > 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] <mailto:[email protected]>> > > > > Hi, Bing > > > > Thank you for your reply. But in my case, Actually, I want to > > simulate > > the interaction of Ca^2+ 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] > > <mailto:[email protected]>> > > *发送时间:* 2012年11月23日 星期五 > > *收件人:* "[email protected] <mailto:[email protected]>" > > <[email protected] <mailto:[email protected]>>, > > [email protected] > > <mailto:[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] > > <mailto:[email protected]>> > > > > Hi, all____ > > > > ____ > > > > I want to generate a pseudopotential of ionic configuration > > of > > Calcium (Ca^2+ ). 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____ > > > > > > > > > > > > > > -- > Herbert Fruchtl > Senior Scientific Computing Officer > School of Chemistry, School of Mathematics and Statistics > University of St Andrews > -- > The University of St Andrews is a charity registered in Scotland: > No SC013532
