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Author Topic: Why I don't see LSDA under "Exchange correlation"?  (Read 3287 times)

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Offline qweasel

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Why I don't see LSDA under "Exchange correlation"?
« on: February 21, 2017, 02:38 »
I'm following your paper in PRB, where you used LSDA for Ni-graphene interface.

According to the NiO tutorial, LSDA is supposed to be listed under "Exchange correlation". However I only have LDA, GGA and MGGA there.
« Last Edit: February 21, 2017, 02:48 by qweasel »
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Offline Jess Wellendorff

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Re: Why I don't see LSDA under "Exchange correlation"?
« Reply #1 on: February 21, 2017, 08:17 »
You need to "turn on" spin-polarization to get the options LSDA and SGGA. Select "Polarized" in the drop-down menu named "Spin".
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Offline qweasel

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Re: Why I don't see LSDA under "Exchange correlation"?
« Reply #2 on: February 21, 2017, 13:13 »
Can you please briefly explain why spin polarization is needed here in the first place?
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Offline Jess Wellendorff

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Re: Why I don't see LSDA under "Exchange correlation"?
« Reply #3 on: February 21, 2017, 15:13 »
Bulk nickel and compounds containing nickel atoms are usually spin-polarized in the electronic ground state. You need spin-polarized DFT to capture this.
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