[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



More information about the Pw_forum mailing list