Bug: cannot do calculation on Al crystal with smearing_method fixed

[kirk0830]

Describe the bug

7c7a7f78-07bb-4022-b850-549f67acceff.zip
ABACUS will crash immediately with following error message:

               Documentation: https://abacus.deepmodeling.com/                       
                  Repository: https://github.com/abacusmodeling/abacus-develop       
                              https://github.com/deepmodeling/abacus-develop         
                      Commit: 84dfe330f (Tue Jan 14 15:47:09 2025 +0800)
 Thu Feb 27 15:45:05 2025
 MAKE THE DIR         : OUT.ABACUS/
 RUNNING WITH DEVICE  : CPU / Intel(R) Xeon(R) Platinum 8163 CPU @ 2.50GHz
 UNIFORM GRID DIM        : 45 * 45 * 45
 UNIFORM GRID DIM(BIG)   : 45 * 45 * 45
 DONE(0.211095   SEC) : SETUP UNITCELL
 DONE(0.246768   SEC) : SYMMETRY
 DONE(0.489628   SEC) : INIT K-POINTS
 ---------------------------------------------------------
 Cell relaxation calculations
 ---------------------------------------------------------
 SPIN    KPOINTS         PROCESSORS  THREADS     
 1       195             16          16          
 ---------------------------------------------------------
 Use plane wave basis
 ---------------------------------------------------------
 ELEMENT NATOM       XC          
 Al1     1           
 ---------------------------------------------------------
 Initial plane wave basis and FFT box
 ---------------------------------------------------------
 DONE(0.498206   SEC) : INIT PLANEWAVE
 DONE(0.512118   SEC) : LOCAL POTENTIAL
 DONE(0.597565   SEC) : NON-LOCAL POTENTIAL
 MEMORY FOR PSI (MB)  : 7.8327
 DONE(0.726092   SEC) : INIT BASIS
 -------------------------------------------
 STEP OF RELAXATION : 1
 -------------------------------------------
 START CHARGE      : atomic
 DONE(0.851503   SEC) : INIT SCF
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 0 PID 331 RUNNING AT dp-lbg-16047-16891638
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 1 PID 332 RUNNING AT dp-lbg-16047-16891638
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 2 PID 333 RUNNING AT dp-lbg-16047-16891638
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================
===================================================================================
=   BAD TERMINATION OF ONE OF YOUR APPLICATION PROCESSES
=   RANK 3 PID 334 RUNNING AT dp-lbg-16047-16891638
=   KILLED BY SIGNAL: 9 (Killed)
===================================================================================

Expected behavior

No response

To Reproduce

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Environment

No response

Additional Context

No response

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[Qianruipku]

Like QE, the fixed smearing_method in ABACUS does not support conductors.

[Qianruipku]

Using your test case on my side, I am able to get the ABACUS error warning. The number of electrons are odd.