SCF Calculation Crash for Oxygen #5256
Description
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
Task list for Issue attackers (only for developers)
- Verify the issue is not a duplicate.
- Describe the bug.
- Steps to reproduce.
- Expected behavior.
- Error message.
- Environment details.
- Additional context.
- Assign a priority level (low, medium, high, urgent).
- Assign the issue to a team member.
- Label the issue with relevant tags.
- Identify possible related issues.
- Create a unit test or automated test to reproduce the bug (if applicable).
- Fix the bug.
- Test the fix.
- Update documentation (if necessary).
- Close the issue and inform the reporter (if applicable).