[Wien] about AFM calculation

[Shen Li Qiu]

>How I could make the difference between NM and AFM calculation ? 
>
>I knon how to setup AFm caluculation ( I don't forget flipping my spins 
>etc...) and it's obvious for me that the total magnetic moment is partial * 
>multiplicity + interstitial moment, 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 ?


Your input *.inst file (with AF spin-configurations) is replaced by the
default *.inst file (with FM spin-configurations) in the process of editing
the *.struct file. You need to copy your input *.inst file into the work
directory again after editing the *.struct file and then do the
initilization (without editing the *.struct file).
 

Shen Li Qiu



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