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Modify BadInputSetWarning logic for relaxations of a likely metal #3634

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merged 6 commits into from Feb 21, 2024
Merged

Modify BadInputSetWarning logic for relaxations of a likely metal #3634

merged 6 commits into from Feb 21, 2024

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Andrew-S-Rosen
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@Andrew-S-Rosen Andrew-S-Rosen commented Feb 17, 2024 •
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Closes #3633. 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.

@Andrew-S-Rosen
Don't raise a BadInputSetWarning if relaxing a likely metal with IS…
55c7a05 
…MEAR = 0 and small SIGMA

Closes #3633. 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).

Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
Andrew-S-Rosen and others added 3 commits February 17, 2024 14:04
@Andrew-S-Rosen
Update sets.py
d2e3336 
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
@pre-commit-ci
pre-commit auto-fixes
ad967b8
@Andrew-S-Rosen
Update test_sets.py
11ffc06 
Signed-off-by: Andrew S. Rosen <asrosen93@gmail.com>
@Andrew-S-Rosen Andrew-S-Rosen mentioned this pull request Feb 18, 2024
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@janosh janosh enabled auto-merge (squash) February 21, 2024 14:39
@janosh janosh added io Input/output functionality vasp Vienna Ab initio Simulation Package ux User experience labels Feb 21, 2024
@janosh janosh merged commit 6087c1a into master Feb 21, 2024
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@janosh janosh deleted the likelymetal branch February 21, 2024 14:56
@janosh janosh added the fix Bug fix PRs label Feb 23, 2024
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BadInputSetWarning should not be raised for ISMEAR = 0 relaxations with metals if SIGMA is small
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