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General Questions and Answers / Re: Geometry optimization issue
« on: July 16, 2023, 21:35 »
Hi,
Although I am not sure if this is the right way for magnetic materials but here is the following:
1. Try first optimizing using unpolarized spin GGA.PBE then use optimized geometry to optimize for spin polarized, SGGA.PBE.
2. Increase your k points. (1x1x1 is very low)
3. Reduce damping_factor to 0.01 and increase max_steps=300
4. Keep max_step_length as default.
Although I am not sure if this is the right way for magnetic materials but here is the following:
1. Try first optimizing using unpolarized spin GGA.PBE then use optimized geometry to optimize for spin polarized, SGGA.PBE.
2. Increase your k points. (1x1x1 is very low)
3. Reduce damping_factor to 0.01 and increase max_steps=300
4. Keep max_step_length as default.