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lsmo-epfl / aiida-lsmo

AiiDA workflows for the LSMO laboratory at EPFL
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fix multiplicity formula #69

Closed ltalirz closed 3 years ago

ltalirz commented 3 years ago

the multiplicity is 2*S+1, not S+1.

ltalirz commented 3 years ago

@danieleongari I thought I perhaps introduced this by mistake when introducing the oximachine but it looks to me like this was present already before, even in the code that came from aiida-cp2k

This affects all calculations with multiplicity != 1, and might help fix some of the issues you saw with magnetic atoms like Fe, Co, Ni etc.

ltalirz commented 3 years ago

Sorry, I'm getting confused myself... it's correct that the magnetization is 2*S, and thus the formula is also correct.

this was triggered by some discrepancy with the mulliken analysis. Will check; perhaps the problem is just in that routine

ltalirz commented 3 years ago

It seems like there was rather large coincidence in that the total Mulliken magnetization was reported as 4.000002 for RSM0007 - but it is not an integer in general.