Re: [SIESTA-L] Pseudooptential of ion

Fri, 23 Nov 2012 01:11:29 -0800

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
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