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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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The calculation is not convergent for two-dimensional materials #246

Closed jinxin68 closed 1 year ago

jinxin68 commented 1 year ago

Details

mos2.zip

dyzheng commented 1 year ago

I have transferred this issue to https://github.com/deepmodeling/abacus-develop/issues/2063

dyzheng commented 1 year ago

It caused by force result would has large error when SCF threshold is large. Please try 

force_thr_ev        1.0e-2
scf_thr                      1e-7