Clarification on PAO Basis Suffixes, Range of Basis Set Choices, and Recommendations for Magnetic Ex |
- Date: 2024/12/26 20:15
- Name: shiyc
<shiyc814@163.com>
- Dear OPENMX Community Members,
I am currently engaged in first-principles calculations using OPENMX and have encountered some uncertainties regarding the selection of pseudopotentials and basis sets. I am hoping to receive some guidance and assistance from the community.
1.Meaning of PAO Basis File Suffixes: I have noticed that the PAO basis files contain suffixes such as 'H', 'S', 'Hp', and 'p'(e.g., Fe4.0H.pao, Fe5.0S.pao, Fe5.0Hp.pao, etc.). Could anyone explain what these suffixes signify? How do they affect the properties of the basis set and the outcomes of the calculations?
2.Range of Basis Set Choices: For an specific element , how can I determine the specific range of orbital types and quantities that are available for selection? Can this be known from the basis set files (*.pao)?
3. Recommendations for calculating Magnetic Exchange Coupling Constants: Are there specific recommendations for choosing basis sets and pseudopotentials for jx calculations, especially for rare-earth elements? What factors should be considered to ensure accuracy in such magnetic properties calculations?
I appreciate any help or guidance you can provide. I look forward to insights from experts and experienced users in the community.
Thank you all!
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