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QuantumATK => General Questions and Answers => Topic started by: hemant arora on June 21, 2024, 09:26

Title: Spin polarized calculation using initial spin non collinear
Post by: hemant arora on June 21, 2024, 09:26

Hello,

I am using spin-polarized GGA calculation and setting the initial spin noncollinear. will this noncollinear initial spin affect the output?
Let's assume In my calculation I have set spin-polarized GGA FHI pseudopotential. The noncollinear initial spin is first put in the x-direction and then all in the z-direction. Will the output characteristic (Mulliken population or transmission spectra) be the same or different?

Title: Re: Spin polarized calculation using initial spin non collinear
Post by: Anders Blom on July 30, 2024, 00:06

Not necessarily, it's after all just a starting guess for the relative populations. Of course there is always a risk you precondition it towards a local minimum, but that chance is always there no matter how you select the initial guess.