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Don't specify force tolerance if only optimizing cell #339

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merged 1 commit into from
Sep 3, 2021
Merged

Don't specify force tolerance if only optimizing cell #339

merged 1 commit into from
Sep 3, 2021

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pmrv
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@pmrv pmrv commented Sep 3, 2021 •
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For ISIF >= 5 only the cell parameters are allowed to change, so the atomic forces don't naturally decrease, hence they should not be used as a stopping criterion.

@pmrv pmrv added the enhancement New feature or request label Sep 3, 2021
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Pull Request Test Coverage Report for Build 1197755966

  • 1 of 1 (100.0%) changed or added relevant line in 1 file are covered.
  • No unchanged relevant lines lost coverage.
  • Overall coverage remained the same at 68.295%
Totals Coverage Status
Change from base Build 1197257786: 0.0%
Covered Lines: 11085
Relevant Lines: 16231
💛 - Coveralls

sudarsan-surendralal
sudarsan-surendralal approved these changes Sep 3, 2021
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I haven't used ISIF >= 5 but this LGTM!

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pmrv commented Sep 3, 2021

It's set when passing volume_only to VaspBase.calc_minimize which is where it tripped me up.

@pmrv pmrv merged commit 0e7ff0f into master Sep 3, 2021
@delete-merged-branch delete-merged-branch bot deleted the volume_only branch September 3, 2021 16:24
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