cell-relax is difficult to converge

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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cell-relax is difficult to converge #257

Closed 1041176461 closed 1 year ago

1041176461 commented 1 year ago

Details

I have a bulk material and use ABACUS to optimize the structure. The stress can converge to be lower than the threshold, but the force can't go down. So how should I adjust the parameters to reduce the force below the threshold?

Here are my input and output files I2BF4.zip