Structural Optimization with Vdw

[iduygnay]

Describe the bug

I used ABACUS to do the relaxation without vdw and got a structure. After this, I used the relaxed structure to do the relax with vdw, but there was no change to the structure. Then I applied relax calculation with vdw using the initial structure, it gave me a different structure from the optimized structure without vdw.

This is my INPUT.

The structure file is a 2D bilayer material. files.zip

Expected behavior

No response

To Reproduce

No response

Environment

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Additional Context

No response

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[QuantumMisaka]

@iduygnay Can you check the Largest GRAD information in stdout after calculation with or without vdw? they may be both under the threshold of force_thr_ev