Additional explanations to the example files and fixing result.ref file in examples/bsse/water #5484
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…f result.ref in examples/bsse/water/
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hi @maki49 and @pxlxingliang , could you please help review the changes made in these files and let me know if any changes need to be made? |
pxlxingliang
approved these changes
Nov 14, 2024
mohanchen
approved these changes
Nov 14, 2024
Fisherd99
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Mar 31, 2025
…le in examples/bsse/water (deepmodeling#5484) * fixing sigma value in input files and adding comments to ecutwfc keyword * fixing comments in examples using LCAO basis * fixing comments in examples using LCAO basis * futher change of additional information in example files and change of result.ref in examples/bsse/water/ * adding more explanations in example INPUT and KPT files * minor change of English * fixing file name error * minor fix of a file (I do not tell you which one)
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Reminder
Linked Issue
Fix #5472
Unit Tests and/or Case Tests for my changes
Unit tests not required
What's changed?
My changes updates the examples/bsse/water/result.ref file such that run.sh reports "job succeeded" after it is executed.
Some comments are added to the example
INPUTandKPTfiles to more clearly explain what is happening in these files.Any changes of core modules? (ignore if not applicable)