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Fix mismatch in ibz_kpoints and add symmetry info in intergrate tests #2461

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merged 5 commits into from
May 18, 2023

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maki49
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@maki49 maki49 commented May 16, 2023

fix #2472, and the symmetry-part error in #2474

The inaccuracy of STRU file sometimes makes the result of optimized-lattice-search mismatch between real and reciprocal space. That’s why I used reciprocal relation to force-match it in #2441 . But it destroyed the optimization and then cause the mismatch in other cases (like 002-4MoS2, 003-12Pt, 006-Ti15).

So in this PR I try to search the optimized lattice again after using reciprocal relation.
It can repair both of the previous-failed cases in my local test.

For details, taking case 006-Ti15 as an example:

reciprocal-opt-latt from a direct search: (before #2441 ) (some cell-relax-generated cases failed)
0.170254 0.0982965 0
0 -0.196593 0
0 0 -0.107643
reciprocal-opt-latt from a direct use of reciprocal relation: (after #2441 ) (002-4MoS2, 003-12Pt, 006-Ti15 failed)
0.170254 -0.0982962 0
0 -0.196593 0
0 -0 -0.107643
reciprocal-opt-latt from searching optimized lattice again after using reciprocal relation: (now) (both are ok)
0.170254 0.0982965 0
-0.170254 0.0982962 -0
0 0 0.107643

@maki49 maki49 changed the title Fix mismatch by searching optimized lattice again in Fix mismatch by searching optimized lattice again in ibz_kpoints May 16, 2023
@maki49 maki49 marked this pull request as draft May 17, 2023 02:06
@maki49 maki49 marked this pull request as ready for review May 17, 2023 02:11
@dyzheng dyzheng requested a review from pxlxingliang May 17, 2023 08:17
@pxlxingliang pxlxingliang requested review from mohanchen and removed request for pxlxingliang May 18, 2023 00:53
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@maki49 Please add this example to the integration test and modify the settings to make the time cost less than 30s or less

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maki49 commented May 18, 2023

The test failed because other symmetry-on cases' result.ref files have no symmetry infomation.

I will add add symmetry info in all the result.refs in those cases.

@maki49 maki49 changed the title Fix mismatch by searching optimized lattice again in ibz_kpoints Fix mismatch in ibz_kpoints and add symmetry info in intergrate tests May 18, 2023
@pxlxingliang pxlxingliang merged commit f93c3f8 into deepmodeling:develop May 18, 2023
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symmetry bug: Refine the lattice parameters in STRU or use a differentsymmetry_prec
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