cell-relax do not converge with L(S)DA+U in spin=2 system - Githubissues

abacusmodeling / abacus-develop

An electronic structure package based on either plane wave basis or numerical atomic orbitals.

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cell-relax do not converge with L(S)DA+U in spin=2 system #237

Closed zjdai closed 1 year ago

zjdai commented 2 years ago

Describe the bug

comparison tests of cell-relax calculation in MnSbTe system
nspin=2 without L(S)DA+U in ABACUS version abacus-develop-3.0.3
converge with force and stress
test file MnSbTe_1.zip
nspin=2 with L(S)DA+U in ABACUS version abacus-2022-9-30-3.0.0
converge with force in every step with lattice vector constrained while stress do not converge
test file MnSbTe_2.zip

Expected behavior

No response

To Reproduce

https://www.jianguoyun.com/p/DXx0D9QQ7fzGCBjTuekEIAA

Environment

No response

Additional Context

No response

mohanchen commented 1 year ago

For further discussions, we will move to https://github.com/deepmodeling/abacus-develop