[Pw_forum] tot_magnetization value

[Stefano de Gironcoli]

Dear kajal jindal,
  you CAN specify total_magnetization  (in your case 
total_magnetizatio=1 is probably what you may want) but you DO NOT NEED 
to do that and leave the code searching for a magnetic solution. In this 
case you need to specify a value for starting_magnetization for at least 
one atomic species (say for N in your case).
NB: total_magneticzation is the tota unbalance between spin_up and 
spin_dw electrons while starting_magnetization is the initial  guess for 
the  atomic magnetization defined as zeta = (rho_up-rho_dw)/(rho_up+rho_dw)

YES: if your system is magnetic you should relax it using nspin=2

Stefano de Gironcoli - SISSA and DEMOCRITOS

kajal jindal wrote:
> Hi,
>
> I am new to PWScf and i am working on ZnO doped with Nitrogen .I have 
> replaced 1 Oxygen by 1 Nitrogen per unit cell and have used 2*2*2 ZnO 
> supercell i.e 8*(ZnO)-O+N=143 total no. of electrons .It means our 
> system has an odd no. of electrons and i have given ispin=2 but i m 
> confused how to specify the tot-magnetization value.
>  
> secondly ,I want to know whether one should use spin polarized 
> calculation for geometry optimizations/relaxation for the above 
> system.If needed, should I paste my input file also?
>
> sincerely,
> Miss Kajal
> (UTA)(University of Delhi)
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