"solve_tridie gj" appear during scf calculation and then the program crash.

[formocho]

Describe the bug

We use LCAO method to calculate a configuration of diamond with 216-atom, it would appear "solve_tridie gj" in some case. (If there are no errors, it may be necessary to test multiple times). However, both configurations with 8, 64-atom can run calcualtion completely.

Expected behavior

The scf calculation would be in convergence under multi-iteration.

To Reproduce

example.zip
run command:
export OMP_NUM_THREADS=1; mpirun -np 64 abacus

Environment

OS: Ubuntu 16.04
Compiler: Intel OneAPI 2021
Dependencies: MKL, ELPA

Additional Context

No response

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[WHUweiqingzhou]

OK, I will make some tests.

[WHUweiqingzhou]

@formocho，
I perform the calculation by using your input file, and fail to reproduce the error. I use v3.6.4. Could you try our latest version to double-check it?
4230.zip

[WHUweiqingzhou]

If you find the bug is still there, reopen this issue.