[Pw_forum] SPIN POLARIZATION CALCULATIONS

[MISSAOUI Jamil]

Hi, 
I found problems with starting_magnetization, PLEASE, I want answers for these questions. 
1 / For a spin polarization calculations, for a molecular system, is that we must take into account all the atoms considered in our system with starting_magnetization or just take only one? In the second case, which atom we must choose with starting_magnetization? 
2 /Which  value of starting_magnetization we fix (between -1 and 1) in the case of spin polarization calculations, or we need a convergence calculations to fix it.?
Thanks. 
Jamil.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20140124/729142b3/attachment.html>