spin of hydrogen atom nuclei (ortho or para)
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sahar_jafari
- Newbie
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- Joined: Fri May 06, 2022 3:35 pm
spin of hydrogen atom nuclei (ortho or para)
Hello, I wanted to know if there is an INCAR tag for specifying the spin of hydrogen ions (like ISPIN that we have for electrons)?
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fabien_tran1
- Global Moderator
- Posts: 419
- Joined: Mon Sep 13, 2021 11:02 am
Re: spin of hydrogen atom nuclei (ortho or para)
Hi,
The MAGMON tag can be used to specify the initial magnetic moment of the atoms for starting the calculation. However, during the calculation the magnetic moments will evolve and at the end they will reach some values which depend on the chosen exchange-correlation functional.
The MAGMON tag can be used to specify the initial magnetic moment of the atoms for starting the calculation. However, during the calculation the magnetic moments will evolve and at the end they will reach some values which depend on the chosen exchange-correlation functional.