[QE-users] Defining a radical

[Laurens Siemons]

Dear all,


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?


Do you have to specify this as well for an ethyl anion? or is it in this case enough to specify the charge like:


&SYSTEM
  ibrav     = 0,
  nat       = 7,
  ntyp      = 2,
  ecutwfc   = 60,
  ecutrho   = 480,
  tot_charge = -1


Thanks in advance,

Laurens Siemons
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