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Docs: suggesting smaller mixing parameters for non converging spin-polarized calculations#7589

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mohanchen merged 6 commits into
deepmodeling:developfrom
Cstandardlib:fix/mixing
Jul 8, 2026
Merged

Docs: suggesting smaller mixing parameters for non converging spin-polarized calculations#7589
mohanchen merged 6 commits into
deepmodeling:developfrom
Cstandardlib:fix/mixing

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@Cstandardlib

@Cstandardlib Cstandardlib commented Jul 3, 2026

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Linked Issue

Fix #7125

What's changed?

Tests

Tests not required for now. A dedicated PR #7592 will be submitted to handle the docs & source consistency.

Copilot AI review requested due to automatic review settings July 3, 2026 17:53

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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_beta help text to recommend reducing mixing_beta and mixing_beta_mag together for difficult spin-polarized SCF.
  • Extend mixing_beta_mag help text with the same paired-reduction guidance.
  • Update docs/parameters.yaml mixing 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.

Comment thread source/source_io/module_parameter/read_input_item_elec_stru.cpp
Comment thread source/source_io/module_parameter/read_input_item_elec_stru.cpp
Comment thread docs/parameters.yaml
Comment thread docs/parameters.yaml
Comment thread docs/parameters.yaml
Comment thread docs/parameters.yaml
Comment thread docs/parameters.yaml
Comment thread docs/parameters.yaml
Comment thread docs/parameters.yaml
Comment thread docs/parameters.yaml
@Cstandardlib

Cstandardlib commented Jul 4, 2026

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Some PRs are making changes to docs without following the instructions after v3.9.0.24, so the documentation lags behind the source code.
And the agents do not allow the generate-parameters-yaml workflow now.

For example, #7384, #7354, #7280 update docs or add new params but did NOT update parameter.yaml, so the changes are not even present in input-main.md.

@QuantumMisaka

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My practices for mixing_beta tuning: 0.4 -> 0.1 -> 0.025 is a general way

@Cstandardlib

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Update docs to include advice by @QuantumMisaka.
Update input-main.
I note that input-main update is checked and required by agent governance but not by instructions.

@mohanchen mohanchen added the Compile & CICD & Docs & Dependencies Issues related to compiling ABACUS label Jul 8, 2026
@mohanchen mohanchen merged commit c43b14e into deepmodeling:develop Jul 8, 2026
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BUG: USPP hard to converge and yields incorrect magnetic moments

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