Docs: suggesting smaller mixing parameters for non converging spin-polarized calculations#7589
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…scf hard to converge.
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Pull request overview
Updates ABACUS input-parameter documentation (and the corresponding built-in help text) to advise smaller/paired mixing parameters for hard-to-converge spin-polarized SCF calculations, in response to issue #7125.
Changes:
- Extend
mixing_betahelp text to recommend reducingmixing_betaandmixing_beta_magtogether for difficult spin-polarized SCF. - Extend
mixing_beta_maghelp text with the same paired-reduction guidance. - Update
docs/parameters.yamlmixing sections accordingly (but also includes multiple unrelated documentation changes beyond the stated PR scope).
Reviewed changes
Copilot reviewed 2 out of 2 changed files in this pull request and generated 11 comments.
| File | Description |
|---|---|
| source/source_io/module_parameter/read_input_item_elec_stru.cpp | Updates built-in parameter descriptions for mixing_beta and mixing_beta_mag. |
| docs/parameters.yaml | Updates parameter docs for mixing guidance and includes several additional documentation edits across other parameters. |
|
Some PRs are making changes to docs without following the instructions after v3.9.0.24, so the documentation lags behind the source code. For example, #7384, #7354, #7280 update docs or add new params but did NOT update |
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My practices for mixing_beta tuning: 0.4 -> 0.1 -> 0.025 is a general way |
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Update docs to include advice by @QuantumMisaka. |
Linked Issue
Fix #7125
What's changed?
mixing_beta&mixing_beta_magto suggest smaller parameter values for scf hard to converge, as in BUG: USPP hard to converge and yields incorrect magnetic moments #7125.Tests
Tests not required for now. A dedicated PR #7592 will be submitted to handle the docs & source consistency.