Discussion: large discrepency on EOS of CrO3 system yielded when changing pseudo_rcut and pseudo_mesh

[kirk0830]

Describe the bug

I am sorting the data of precision test on pseudopotentials, the CrO3 test case looks strange.
For example if fix the pseudopotential of O as PseudoDojo v0.5 (SR) and Cr as PD04 (high), with default pseudo_mesh and pseudo_rcut setting, the delta value with respect to the all-electron data is turned out to be 1793.82 meV/atom. However, if set

pseudo_rcut 10
pseudo_mesh 1

, then the delta value will be 0.86 meV/atom.
In website of acwf-verification, the value around 1 meV/atom is always a reasonable one:

Both Abinit and SIESTA employ PseudoDojo family pseudopotentials in this test case.

Should ABACUS change the default value of pseudo_rcut and pseudo_mesh?

Expected behavior

No response

To Reproduce

No response

Environment

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Additional Context

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[QuantumMisaka]

I do think more test and discussion are needed for these parameters related to the usage of pseudopotential.

[kirk0830]

this behavior is caused by pseudo_rcut,

INPUT setting	delta (meV/atom)
default	1793.8
pseudo_rcut 10+pseudo_mesh 1+symmetry 0+smearing_method fd+smearing_sigma 0.0045	0.9999
pseudo_rcut 10+pseudo_mesh 1+smearing_method fd+smearing_sigma 0.0045	0.9999
pseudo_rcut 10+pseudo_mesh 1	0.8613
pseudo_rcut 10	0.8613

related test files:

normconserving-DOJOv0.5-CrO3eos.zip