spin polarized convergence studies?
Moderator: bguster
spin polarized convergence studies?
If we need a spin polarized system, do we have to carry out convergence-studies/relaxation in spin polarized configuration as well? or does it suffice to do convergence/relaxation in non-spin polarized and only use spin polarized for main calculation and post-processing calculations (e.g., BS, DoS, etc)?
Re: spin polarized convergence studies?
If your system is spin polarized, then you have to do everything spin-polarized otherwise the difference might be too large and useless at the end.