SCF Calculation Crash for Oxygen

[lanshuyue]

Describe the bug

The software unexpectedly crashes when performing a SCF calculation of oxygen crystal system.

Expected behavior

No response

To Reproduce

STRU:(mp_12957)

ATOMIC_SPECIES
O   15.999        O_ONCV_PBE-1.0.upf

NUMERICAL_ORBITAL
O_gga_10au_100Ry_2s2p1d.orb

LATTICE_CONSTANT
1.8897261258369282 

LATTICE_VECTORS
3.3463770000      0.0000000000      0.0000000000      
-1.673188000      2.8980470000      0.0000000000      
0.0000000000      0.0000000000      11.205553000      

ATOMIC_POSITIONS
Direct

O
0.0000000000
6
0.0000000000 0.0000000000 0.0550460000 1 1 1 mag 0.0 
0.0000000000 0.0000000000 0.9449540000 1 1 1 mag 0.0 
0.6666670000 0.3333330000 0.3883790000 1 1 1 mag 0.0 
0.6666670000 0.3333330000 0.2782880000 1 1 1 mag 0.0 
0.3333330000 0.6666670000 0.7217120000 1 1 1 mag 0.0 
0.3333330000 0.6666670000 0.6116210000 1 1 1 mag 0.0

INPUT:

INPUT_PARAMETERS
#Parameters (1.General)
suffix                  O2
calculation             scf
ntype                   1
symmetry                1
pseudo_dir              ./

#Parameters (2.Iteration)
ecutwfc                 100
scf_nmax                100

#Parameters (3.Basis)
basis_type              lcao

#Parameters (4.Smearing)
smearing_method         mp
smearing_sigma          0.0036

#Parameters (5.Mixing)
mixing_type             broyden
mixing_beta             0.7

KPT:

K_POINTS
0
Gamma
9 9 9 0 0 0

Environment

abacus3.5.3

Additional Context

No response

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[WHUweiqingzhou]

@YuLiu98 could you have a look?

[YuLiu98]

Hi @lanshuyue , you can retry this calculation using abacus v3.8.0, which I tested successfully.