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<p style="margin-top:0;margin-bottom:0">Dear all,</p>
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<p style="margin-top:0;margin-bottom:0">I'm not sure about the parameters you have to specify when you want to perform a (relax) calculation on a radical. For example, I want to perform a relax calculation on an ethyl radical. I don't find a lot of information
about it in the manual/archives, but from the things I found I guess you have to specify 'nspin = 2' and 'tot_magnetization = 1'. Is this correct? Or do you have to specify starting magnetization as well?
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<p style="margin-top:0;margin-bottom:0">Do you have to specify this as well for an ethyl anion? or is it in this case enough to specify the charge like:</p>
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<div>&SYSTEM<br>
ibrav = 0,<br>
nat = 7,<br>
ntyp = 2,<br>
ecutwfc = 60,<br>
ecutrho = 480,<br>
tot_charge = -1<br>
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Thanks in advance,</p>
<p style="margin-top:0;margin-bottom:0">Laurens Siemons<br>
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