[Wien] How to know if the M+2 has a high spin from calculation?

Abderrahmane Reggad jazairdz at gmail.com
Sat Aug 26 19:53:45 CEST 2017


Thank you victor for your answer

The Fe+2 ion in the NiAs structure has an octahedral ccordination and has a
high spin configuration.

In wien2k code, where have we to look to check if , for example, the iron
ion has a high spin configuration.

Best regards
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