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[BUG] wrong forces and stress from DFT-D3 #8106
Description
Describe the bug
I am relaxing a MgO slab with vdw_method d3_bj. With current develop , the first relaxation step reports
LARGEST GRAD (eV/Angstrom) : 115.576
With v3.10.1, the same input reports LARGEST GRAD 0.634056. The total energies of the two versions differ by only 0.02 eV, and their SCF iterations are almost identical.
With test_force 1, every force term agrees atom by atom between the two versions except VDW FORCE:
| v3.10.1 | develop | |
|---|---|---|
| max |VDW FORCE| (eV/Å) | 0.1189 | 115.95 |
| VDW FORCE on Mg1, along y (slab normal) | +0.1189 | −115.95 |
| E_vdwD3 (eV) | −55.874 | −55.854 |
Expected behavior
D3 forces are consistent with the D3 energy, as in v3.10.1: the largest D3 force should be about 0.12 eV/Å and the largest total force about 0.63 eV/Å.
To Reproduce
Environment
No response
Additional Context
Seems to be solved through #8103
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