Hello,
Just curious, to get a desired total number of unpaired electrons (difference between spin-up and spin-down), one can either try different MAGMOM or set NUPDOWN to the total number, which way is more efficient ?
Does it make sense to combine MAGMOM and NUPDOWN parameters in the INCAR ?
Thanks a lot.
Best,
Zongtang
which is a more reasonable way to control unpaired electrons ?
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zongtan_fang1
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alex
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Re: which is a more reasonable way to control unpaired electrons ?
Hello Zongtan,
yes, this is a very powerful way if you want to investiage e.g. a set of different spin states.
Cheers,
Alex
yes, this is a very powerful way if you want to investiage e.g. a set of different spin states.
Cheers,
Alex
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martin.schlipf
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Re: which is a more reasonable way to control unpaired electrons ?
Just to be clear: MAGMOM sets the initial magnetic moment. The code will modify this value during the SCF if it is energetically favorable to do so. NUPDOWN enforces that the system exhibits a certain magnetic moment.
If you want to enforce a certain spin state, you set NUPDOWN. Then it is beneficial (time to convergence) to specify which atoms have the magnetic moments using MAGMOM.
If you want to enforce a certain spin state, you set NUPDOWN. Then it is beneficial (time to convergence) to specify which atoms have the magnetic moments using MAGMOM.