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Change NEDOS from 5001 to 3001 in VASP static_job (#1867)
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## Summary of Changes

Here, I have changed the default NEDOS from 5001 to 3001 in the VASP
static jobs. The value of 3001 represents a 10x increase from the
default, which seems logical. A dedicated NSCF job will be made with
#1840 anyway, which will be more robust in terms of DOS.
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Andrew-S-Rosen authored Mar 11, 2024
1 parent ec479c0 commit c23773c
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/quacc/recipes/vasp/slabs.py
Original file line number Diff line number Diff line change
Expand Up @@ -56,7 +56,7 @@ def static_job(
"lreal": False,
"lvhar": True,
"lwave": True,
"nedos": 5001,
"nedos": 3001,
"nsw": 0,
}
return base_fn(
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2 comments on commit c23773c

@yw-fang
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Here, nedos was changed from 5001 to 3001 in the slab.py. If I am not mistaken, you also want to change it in core.py f10c9e8

@Andrew-S-Rosen
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Oops. Good catch!

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