[Wien] about AFM calculation

[Stefaan Cottenier]

>How I could make the difference between NM and AFM calculation ? 
>
>(...) my question was how I can distinguish 
>between moments of NM and AFM calculation ? 
>
>May the total energies play a role in finding the difference between AFM and 
>NM solutions ?
>
>  
>
I'm sorry, I don't see what exactly you want to ask (perhaps a language 
confusion from my side?).

Look at your first iterations. Is the antiferromagnetic moment still 
there, and does it get lost gradually during the scf cycle? If so, try a 
smaller mixing factor (and no in1new during the first 20 iterations, in 
case you used it). If there was no moment also in the first iterations, 
then you have a problem with the set-up of your case. The total energy 
is relevant for interpretation afterwards only ("does the NM or AF state 
has the lowest energy?").

Stefaan


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