Correct way to force oxidation state?

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Correct way to force oxidation state?

Postby cameronu » Fri Aug 16, 2019 3:24 pm

Hi,

I am wishing to force the oxidation state of Sn in MASnI3 to be 4+ rather than the equilibrium 2+.

I have set NELECT = 48 rather than the expected 50 and explicitly set the Sn 5p occupancy to 0 in the POTCAR.

Is this reasonable or should I be setting the MAGMOM tag too?

Thanks in advance,

Cameron
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Re: Correct way to force oxidation state?

Postby cameronu » Wed Aug 21, 2019 4:41 pm

I have tested the charge per atom using bader charge analysis and noted that the charge for Sn has dropped from 13.146978 in the case of 2+ to 12.882354 in the case of 4+, so I am concerned this method did not work. If anybody knows of a good way to force the two electrons to be 'removed' from Sn please let me know.
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