Energy explosion and "Can't find even an electron!" error during relaxation (ION MOVE 2) #6997
Description
Describe the bug
I am performing a structure relaxation (relax) for a system consisting of a phosphate group (PO₄³⁻) adsorbed on a Mg-Ba alloy surface using ABACUS.
The first ionic step (ION MOVE 1) converges successfully with a Kohn-Sham energy around -17691 Ry.
However, at the beginning of the second ionic step (ION MOVE 2), the energy fluctuates wildly:
ION MOVE 2, ELEC ITER 1: KS energy drops to ~ -34077 Ry.
ION MOVE 2, ELEC ITER 2: KS energy explodes to ~ 280984 Ry.
Eventually, the calculation crashes with the error: Can't find even an electron!.
Expected behavior
The relaxation should proceed with reasonable energy changes between ionic steps, or the SCF should be robust enough to handle the new geometry.
To Reproduce
- System: Mg-Ba alloy surface (10-10) + Phosphate group.
- Calculation type: relax.
- ABACUS version: v3.9.0.23
- Pseudopotentials: ONCV
- Command: mpirun -np 32 abacus
Environment
No response
Additional Context
No response
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