XAS and XES spectra contributed by Beta spin

Wang Wang

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Apr 30, 2012, 10:28:53 PM4/30/12

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Dear developers and users,

I am trying to simulate the XES and XAS spectra of magnetic systems
by using cp2k. I find that in present version, only Alpha spin is
considered
now. Am I correct or not for this?

Do we already have new version to treat the spectra contributed by
Beta
spin? Does someone has this kind of experience?

Thank you very muc for your help!

Wang

Science department of Ehime University, Japan

marci

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May 1, 2012, 2:51:36 AM5/1/12

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Dear Wang

you are right, the spectra calculation is only implemented for one
spin channel.
The extension to get spectra for both channels should be quite
straightforward, but it is not implemented yet.
regards
Marcella

Wang Wang

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May 10, 2012, 4:46:55 AM5/10/12

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Dear Marcella，

Thank you very much for your kindly reply!

Best wishes.

Xianlong Wang

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