spin polarized convergence studies?

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spin polarized convergence studies?

Post by fhssn1 » Wed Apr 11, 2018 7:38 pm

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)?

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Re: spin polarized convergence studies?

Post by ebousquet » Wed Apr 18, 2018 10:08 pm

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.

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