[Pw_forum] nspin=1 in NEB calculation

[Guido Fratesi]

> Does "tot_magnetization" parameter is only for induce starting magnetization, 
> which allowed pw.x to determine during SCF cycles, or it is used to freeze 
> the value during whole calculation?
To induce a starting magnetization, and let the code optimize the energy 
and find if the ground state is actually spin-polarized, use 
"starting_magnetization(i)".

Have a look to example01, especially the Ni case. Compare with the Cu one. 
Try adding the same parameters defining the starting magnetization in Cu 
as you can find for Ni, and see what happens.

> if i used nspin=0, in output file there is still rho_up and rho_down, does 
> this mean the spin-DFT has already been considered even nspin=0?
nspin can take values 1,2,4. What would be the meaning of nspin=0? Please 
have a better look to the documentation eg Doc/INPUT_PW.txt

> In my case, I want to perform a cluster calculation with even electrons. But 
> the cluster may be at triplet state or singlet one. I just want to switch on 
> the spin-DFT, and let the program determine which one is the ground state and 
> obtained the stable geometry. So want should I set?
see above

regards,
Guido