spin of hydrogen atom nuclei (ortho or para)
Posted: Mon Jul 04, 2022 8:28 pm
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)?
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.