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
