Could someone tell me what the optimal workflow to study the various properties of a material is? I am new to using VASP and would like to know what order I should run the calculations and what are precautions I should take.
I had never used VASP, but the workflow normally used for other software is:
- Energy cut-off convergence study.
- k-points convergence study.
- Geometry optimization.
- Properties calculations.
I recommend taking a look at these posts:
- k-points and ENCUT convergence tests before or after relaxation?
- How to do VASP convergence tests, and how to get two plots of Encut and k-points wrt to total energy? I want to do convergence for Mg2Si
- Which property should be used for a DFT convergence test? Is energy always the best, or should convergence be tested for a different property?
- (Tutorial) https://dannyvanpoucke.be/vasp-tutor-convergence-testing-en/