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Spin polarized calculation using initial spin non collinear
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Topic: Spin polarized calculation using initial spin non collinear (Read 3661 times)
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hemant arora
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Spin polarized calculation using initial spin non collinear
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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?
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Anders Blom
QuantumATK Staff
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Re: Spin polarized calculation using initial spin non collinear
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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.
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Spin polarized calculation using initial spin non collinear