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Exploring the Influence of Spin Polarization on Elastic Constants Calculations
Posted: Thu Mar 14, 2024 11:07 am
by farah_shahzadi
What role does ISPIN = 2 play in calculating elastic constants, and how does it affect the calculations?What are the differences in the results when calculating elastic constants using spin-polarized and non-magnetic approaches, while utilizing the same POSCAR settings?
Re: Exploring the Influence of Spin Polarization on Elastic Constants Calculations
Posted: Tue Mar 26, 2024 10:19 am
by andreas.singraber
Hello!
How ISPIN = 2 influences elastic constants (compared to ISPIN = 1) is for sure system-dependent. I would expect that in systems where spin-polarization does not affect the crystal structure a lot, the change in elastic constants will most likely also be small. However, to be absolutely sure, there is no way around actually testing it.
Best,
Andreas Singraber