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Author Topic: how to set up  (Read 5069 times)

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Offline qnsyhanjiu

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how to set up
« on: April 26, 2011, 15:05 »
when I computer,the electron density how to setting up? in the manal,the Mn was setting up -1/5=-0.2,but Fe=2.23/4,why the Fe is not Fe=4/6?why?
I trust I will receive a good answer,thank you!
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Offline Anders Blom

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Re: how to set up
« Reply #1 on: April 26, 2011, 16:44 »
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Offline qnsyhanjiu

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Re: how to set up
« Reply #2 on: April 28, 2011, 09:24 »
when I see the manual ,I can't understand,such as,Eu,how to setup the initial_scaled_spin? Or,C,how to setup? I hope to receive a good answer.Thank you!
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Offline Anders Blom

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Re: how to set up
« Reply #3 on: April 28, 2011, 10:35 »
Eu is currently not supported.

For C, just set the initial spin to 1 (or -1, depending on what you want, or 0 for no polarization), that usually works just fine. Note that this is just the INITIAL value, the real value will be determined self-consistenly.
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Offline qnsyhanjiu

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Re: how to set up
« Reply #4 on: April 28, 2011, 11:04 »
Dear Anders Blom
When I setup the Eu=1,if it influence the computer result, and I setup the inital the spin ,when I computer the sel-consisten,how to find the last spin? Thank you!
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Offline Anders Blom

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Re: how to set up
« Reply #5 on: April 28, 2011, 13:03 »
The resulting spin-polarization can be seen from the up and down Mulliken populations.
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