Exploring the Influence of Spin Polarization on Elastic Constants Calculations
Moderators: Global Moderator, Moderator
-
farah_shahzadi
- Newbie
- Posts: 31
- Joined: Sun Mar 03, 2024 8:33 am
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?
-
andreas.singraber
- Global Moderator
- Posts: 236
- Joined: Mon Apr 26, 2021 7:40 am
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