abacus 3.8.2 gives errors in SCF calculations that were not encountered in abacus3.5.3.

[yycx1111]

Describe the bug

I use abacus3.8.2 to do SCF calculations for water molecules and the following error occurs. Changing the nbands in INPUT to be larger makes the calculation to proceed successfully, but the energy in running_scf.log is wrong. These did not occur when doing the same calculations previously using abacus 3.5.3.

Here is the warning message.

                              ABACUS v3.8.2

               Atomic-orbital Based Ab-initio Computation at UStc                    

                     Website: http://abacus.ustc.edu.cn/                             
               Documentation: https://abacus.deepmodeling.com/                       
                  Repository: https://github.com/abacusmodeling/abacus-develop       
                              https://github.com/deepmodeling/abacus-develop         
                      Commit: 9a2dcbd (Sun Nov 10 00:39:55 2024 -0500)

 Fri Nov 15 11:05:35 2024
 MAKE THE DIR         : OUT.abacus/
 RUNNING WITH DEVICE  : CPU / Genuine Intel(R) CPU $0000%@
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
                         NOTICE                           
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
 
 Too few bands!
 CHECK IN FILE : OUT.abacus/warning.log
 
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
                         NOTICE                           
 !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
TIME STATISTICS
------------------------------------------------------------------
   CLASS_NAME           NAME        TIME/s  CALLS   AVG/s  PER/%  
------------------------------------------------------------------
                 total              0.04   1        0.04   100.00 
 Driver          reading            0.02   1        0.02   47.71  
 Input_Conv      Convert            0.00   1        0.00   1.07   
 Driver          driver_line        0.00   1        0.00   0.00   
 UnitCell        check_tau          0.00   1        0.00   0.01   
 ESolver_KS_LCAO before_all_runners 0.00   1        0.00   0.00   
------------------------------------------------------------------

See output information in : OUT.abacus/

INPUT

INPUT_PARAMETERS
#Parameters (1.General)
suffix                  abacus
ntype                   2
pseudo_dir              ./
orbital_dir             ./
calculation             scf
nbands                  16
symmetry                0

#Parameters (2.Iteration)
ecutwfc                 50
scf_thr                     1e-8
scf_nmax                   50

#Parameters (3.Basis)
basis_type              lcao 
gamma_only              1

#Parameters (4.Smearing)
smearing_method                gaussian
smearing_sigma                   0.02

#Parameters (5.Mixing)
mixing_type             broyden
mixing_beta             0.4

Expected behavior

ABACUS 3.8.2 completes the SCF calculations for water molecules and the energy calculations are correct, like they were before with abacus 3.5.3. Calculations using LDA, PBE can have differences in calculation time and energy results.

To Reproduce

No response

Environment

No response

Additional Context

No response

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[WHUweiqingzhou]

@yycx1111 could you upload your input and output files?

[yycx1111]

input files:
INPUT.txt
KPT.txt
STRU.txt

outputfiles:
running_scf.log
warning.log