Re: [SIESTA-L] Silver ion

Wed, 27 May 2015 08:38:46 -0700 

Hi,

I've never worked with charged systems but, as far as I understand, the
fact that the charge remains localizaed or not depends on Quantum
Mechanics (DFT, K&S equations), it's not something you can choose.

Regards,

Roberto

On 05/27/2015 05:10 AM, Younas Khan wrote:

Yes. But the output file still shows that the outermost shell contains 11
electrons as in the case of neutral atoms. Moreover I am calculating the
adsorption of silver ion on silica; the line "NetCharge" line does not specify
which specie should hold the net charge..

RegardsÂ

On Wed, May 27, 2015 at 12:56 PM, Jingxian Yu <[email protected]
<mailto:[email protected]>> wrote:

    HI Younas,

    Have you tried the line "NetCharge"? Cheers!

    Jin



    On 27-May-15 5:17 PM, Younas Khan wrote:

    Hi all I want to use Silver ion in my calculations i.e. a silver atom with
    +1 charge. Does anybody know how I can do this?Â

    Regards
    Younas Khan

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