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://pwscf.org/pipermail/pw_forum/attachments/20140124/729142b3/attachment.html
