SCF calculation do not converge with L(S)DA+U in nspin=2 system

abacusmodeling / abacus-develop

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

GNU Lesser General Public License v3.0

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SCF calculation do not converge with L(S)DA+U in nspin=2 system #236

Closed zjdai closed 1 year ago

zjdai commented 2 years ago

Describe the bug

abacus version abacus-develop-3.0.3
nspin=2 system without soc (MnSbTe system)
wrong with local occupation matrices in LDA+U
correct with old abacus version (abacus-develop-master_2.2.0)

Expected behavior

No response

To Reproduce

MnSbTe.zip

Environment

No response

Additional Context

No response

zjdai commented 2 years ago

MnSbTe_old version.zip

dyzheng commented 2 years ago

@wenfei-li There is a funny case related with plus-U, same input leads to different SCF performance between ABACUSv2.2.0 and ABACUSv3.0.3. I will retest this case to find out what is this difference from, nspin2 or DFTU.

dyzheng commented 2 years ago

MnSbTe_old version.zip

Your "mixing_beta" setting is 0.4 in the v3.0.3 test case, but is 0.1 in this case.

Can you use same parameters to test different version?@zjdai

dyzheng commented 2 years ago

Another problem is the pseudopotential and orbital files you used is from DOJO library, you should put them in your test case package.@zjdai