More daily tests needed: various methods for Fe2 bulk

[QuantumMisaka]

Describe the Testing Issue

Our latest daily test only includes:

• PBE for PW and LCAO
• EXX test
• Interfaces

few spin-polarized tests are included, and other functionalities like meta-GGA, SOC, etc. are not included.

One idea is to use Fe2 bulk system to include all these tests, a STRU example is below:

ATOMIC_SPECIES
Fe 55.845 Fe_ONCV_PBE-1.0.upf upf201

NUMERICAL_ORBITAL
Fe_gga_8au_100Ry_4s2p2d1f.orb

LATTICE_CONSTANT
1.889726

LATTICE_VECTORS
    2.8301511117     0.0000000000     0.0000000000 #latvec1
    0.0000000000     2.8301511117    -0.0000000000 #latvec2
    0.0000000000    -0.0000000000     2.8301511117 #latvec3

ATOMIC_POSITIONS
Direct

Fe #label
2 #magnetism
2 #number of atoms
    0.0000000000     0.0000000000     0.0000000000 m  1  1  1
    0.5000000000     0.5000000000     0.5000000000 m  1  1  1

test it with PBE-LCAO cell-relax, using nspin=2 as an INPUT example

INPUT_PARAMETERS RUNNING ABACUS-DFT

#Parameters (1.General)
suffix                  ABACUS
nspin                   2   #  1/2/4 4 for SOC
esolver_type            ksdft  
dft_functional          pbe  
ks_solver             genelpa  # default for ksdft-lcao
vdw_method              none  # none, d3, d3_bj

#Parameters (2.Iteration)
calculation             cell-relax # scf relax cell-relax md
ecutwfc                 100
scf_thr                  1e-7
scf_nmax                100
relax_nmax              100
relax_method            bfgs  
force_thr_ev            0.05  
stress_thr              1

#Parameters (3.Basis)
basis_type              lcao  
kspacing              0.14 

#Parameters (4.Smearing)
smearing_method         mp    # mp/gaussian/fixed
smearing_sigma          0.002  # Rydberg

#Parameters (5.Mixing)
mixing_type             broyden  
mixing_beta             0.4  
mixing_gg0              1.0  

#Parameters (6.Calculation)
cal_force          1
cal_stress         1
out_mul            1  # print Mulliken charge and mag of atom in mulliken.txt

and other tests can be done by just change INPUT:

• tasks: scf/relax/cell-relax/md
• basis: LCAO/PW
• dft_functional: pbe, scan, MGGA_X_R2SCAN+MGGA_C_R2SCAN, hse (use hse by mixing_gg0=0)
• nspin: 2/4
• other calculation method related to magnetic system. e.g. deltaspin

So, one Fe2 system can be used in various daily tests for corresponding spin-polarized calculation methods.

Additional Context

No response

Task list for Issue attackers (only for developers)

• [ ] Understand the testing issue described by the developer.
• [ ] Review the specific test case, expected and actual results, and any error messages.
• [ ] Identify the root cause of the test failure or issue.
• [ ] If a possible solution is suggested, evaluate its feasibility and effectiveness.
• [ ] Implement a fix for the test failure or issue, or create a new test case if needed.
• [ ] Verify that the fix resolves the testing issue and the test case passes.
• [ ] Review and update any relevant documentation, such as test plans or user guides.
• [ ] Ensure the testing issue is resolved and close the ticket.
• [ ] Share any lessons learned or best practices with the team to prevent similar issues in the future.