[Pw_forum] nspin=1 in NEB calculation
He Jinghui
g0800703 at nus.edu.sg
Wed Oct 5 05:22:13 CEST 2011
Dear QE users:
I was wondering once i set nspin=1, do i have to settot_magnetization?
In my calculation, i was going to perform a geometry relaxation on a
cluster model. Then I will search the transition state by the NEB
calculation. The system is of even number of electrons.
The transition state probably involve free radical. So I want to
switch on the spin, then let the system determine the spin in SCF
cycle.
When I set nspin=1, the pw.x program require me the tot_magnetization.
Since I just move from siesta to QE, the former only need to set
spin_polarized true. So I was a little confused about the setting
in QE.
How could I do?
Thanks for your help in advance.
regards
Jinghui
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