Author Topic: Spin polarized calculation using initial spin non collinear  (Read 3631 times)

0 Members and 1 Guest are viewing this topic.

Offline hemant arora

  • New QuantumATK user
  • *
  • Posts: 1
  • Country: in
  • Reputation: 0
    • View Profile
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?

Offline Anders Blom

  • QuantumATK Staff
  • Supreme QuantumATK Wizard
  • *****
  • Posts: 5575
  • Country: dk
  • Reputation: 96
    • View Profile
    • QuantumATK at Synopsys
Re: Spin polarized calculation using initial spin non collinear
« Reply #1 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.