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Fix mismatch in ibz_kpoints
and add symmetry info in intergrate tests
#2461
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maki49
changed the title
Fix mismatch by searching optimized lattice again in
Fix mismatch by searching optimized lattice again in May 16, 2023
ibz_kpoints
pxlxingliang
requested review from
mohanchen
and removed request for
pxlxingliang
May 18, 2023 00:53
@maki49 Please add this example to the integration test and modify the settings to make the time cost less than 30s or less |
pxlxingliang
requested changes
May 18, 2023
The test failed because other symmetry-on cases' I will add add symmetry info in all the |
maki49
changed the title
Fix mismatch by searching optimized lattice again in
Fix mismatch in May 18, 2023
ibz_kpoints
ibz_kpoints
and add symmetry info in intergrate tests
pxlxingliang
approved these changes
May 18, 2023
mohanchen
approved these changes
May 18, 2023
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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: