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.
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1$\begingroup$ This is a very open-ended question, maybe you could specify specific properties that you want to look at or quantities you want to compute. Camps' answer covers the basics of doing some energy convergence tests and a geometry optimization, but there are all sorts of "properties" you can calculate for the material after that, to varying degrees of approximations. $\endgroup$– CW TanAug 23 at 15:55
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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/
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3$\begingroup$ Given how open-ended the question is, this looks like a good answer to me. One small extra detail: when doing the convergence tests, you should converge a quantity that is scientifically relevant to the properties you're interested in. Too many people seem to think total energy is a good quantity to focus on! $\endgroup$ Aug 24 at 0:10
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1$\begingroup$ @PhilHasnip, you are absolute right! A good discussion is in the third bullet. $\endgroup$– Camps ♦Aug 25 at 13:00