Re: Why does IVDW = 11 cause bad elastic constants in a particular mineral?
Posted: Wed Aug 14, 2024 11:40 am
I have a few final suggestions. You can try the following:
- Use PBEsol (GGA=PS)
- Run with ALGO=All, which usually improves convergence for magnetic systems
- Vary POTIM and check if the results are stable
- Make sure that you have a sensible MAGMOM. There is a change you don't reach the correct magnetic groundstate and are stuck in a local minimum. Changing MAGMOM or preconverging the calculation with a nonmagnetic calculation can help with convergence.