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Modify BadInputSetWarning logic for relaxations of a likely metal #727

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merged 6 commits into from
Feb 18, 2024

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Andrew-S-Rosen
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Closes #726.

Relaxing a metal with ISMEAR = 0 is fine, as noted in the VASP manual, provided SIGMA is sufficiently small (< 0.05 is the recommendation in the VASP manual).

If you have no a priori knowledge of your system, for instance, if you do not know whether your system is an insulator, semiconductor or metal then always use Gaussian smearing ISMEAR=0 in combination with a small SIGMA=0.03-0.05.

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codecov bot commented Feb 17, 2024

Codecov Report

Attention: 8 lines in your changes are missing coverage. Please review.

Comparison is base (62ae659) 76.19% compared to head (fc165eb) 76.10%.
Report is 2 commits behind head on main.

Additional details and impacted files
@@            Coverage Diff             @@
##             main     #727      +/-   ##
==========================================
- Coverage   76.19%   76.10%   -0.09%     
==========================================
  Files          87       87              
  Lines        7178     7186       +8     
  Branches     1057     1059       +2     
==========================================
  Hits         5469     5469              
- Misses       1388     1396       +8     
  Partials      321      321              
Files Coverage Δ
src/atomate2/vasp/sets/base.py 73.08% <0.00%> (-1.48%) ⬇️

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@janosh janosh left a comment

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thanks @Andrew-S-Rosen ! this is helpful. do the changes i made look correct?

@Andrew-S-Rosen
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Yes, that looks right. Thanks, @janosh. Sorry I was too lazy to split the messages myself 😅

FYI: I made the same PR in materialsproject/pymatgen#3634

@janosh janosh enabled auto-merge (squash) February 18, 2024 05:34
@janosh janosh merged commit 463733e into materialsproject:main Feb 18, 2024
6 of 7 checks passed
@utf utf added the enhancement Improvements to existing features label Feb 29, 2024
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BadInputSetWarning should not be raised for ISMEAR = 0 relaxations with metals if SIGMA is small
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