Exploring the Influence of Spin Polarization on Elastic Constants Calculations
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farah_shahzadi
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Exploring the Influence of Spin Polarization on Elastic Constants Calculations
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?
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andreas.singraber
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Re: Exploring the Influence of Spin Polarization on Elastic Constants Calculations
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
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