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Add example Co6Nb4Os2 (#7316)
* add pseudopotentials and orbitals for Co Nb and Os * add new example 04_Co6Nb4Os2 in examples/03_spin_polarized --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn>
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‎examples/03_spin_polarized/04_Co6Nb4Os2/INPUT‎

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INPUT_PARAMETERS
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calculation scf
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basis_type lcao
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nspin 2
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symmetry 1
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gamma_only 0
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ecutwfc 60
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scf_thr 1e-06
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scf_nmax 100
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ks_solver genelpa
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smearing_method gaussian
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smearing_sigma 0.005
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mixing_type broyden
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mixing_beta 0.2
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mixing_beta_mag 0.2
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out_mul 1
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out_chg 0
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#out_hsr_npz 1
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#out_dm_npz 1
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pseudo_dir ../../../tests/PP_ORB/
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orbital_dir ../../../tests/PP_ORB/

‎examples/03_spin_polarized/04_Co6Nb4Os2/KPT‎

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K_POINTS
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0
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Gamma
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5 5 2 1 1 1

‎examples/03_spin_polarized/04_Co6Nb4Os2/README.md‎

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# Co6Nb4Os2 Spin-Polarized Calculation Example
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This example demonstrates a spin-polarized DFT calculation for the Co6Nb4Os2 compound.
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## Special Note: Sensitivity to Smearing Parameter
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This calculation is **extremely sensitive to the smearing parameter** (`smearing_sigma`). The total magnetic moment shows significant variation depending on the smearing value:
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| smearing_sigma (Ry) | Total Magnetism (μB) |
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|---------------------|----------------------|
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| 0.002 | ~2.20 |
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| 0.005 | ~1.94 |
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| 0.010 | ~0.60 |
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| 0.020 | ~0.00 (non-magnetic) |
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### Explanation
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The Co6Nb4Os2 system exhibits a delicate balance between magnetic and non-magnetic states. The smearing parameter controls the width of the Gaussian smearing used for occupation numbers, which significantly affects the electronic structure near the Fermi level. For this compound:
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- **Small smearing values** (e.g., 0.002 Ry) preserve the magnetic ordering, resulting in a total magnetic moment of ~2.20 μB
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- **Increasing smearing** progressively suppresses the magnetic moment
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- **Large smearing values** (e.g., 0.02 Ry) completely quench the magnetism, leading to a non-magnetic ground state
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### Recommended Settings
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The default `smearing_sigma` in `INPUT` is set to **0.001 Ry**, which should yield a magnetic moment close to 2.20 μB. Users are advised to carefully test different smearing values when studying this system.
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## System Details
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- **Composition**: Co6Nb4Os2
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- **Structure**: Hexagonal lattice
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- **Spin polarization**: Enabled (`nspin = 2`)
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- **Basis type**: LCAO
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## Files
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- `INPUT`: Main input file with calculation parameters
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- `STRU`: Structure file with atomic positions, initial magnetic moments, and numerical atomic orbital definitions
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- `KPT`: k-point mesh definition
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### Numerical Atomic Orbitals (NAO)
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The `STRU` file references three numerical atomic orbital files:
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- `Co_gga_9au_60Ry_4s2p2d1f.orb`
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- `Nb_gga_9au_60Ry_4s2p2d1f.orb`
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- `Os_gga_9au_60Ry_4s2p2d1f.orb`
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The filename format encodes the following information:
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- `9au`: Orbital cutoff radius (9 atomic units)
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- `60Ry`: Energy cutoff (60 Rydberg)
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- `4s2p2d1f`: Number of orbitals per angular momentum channel (4 s-orbitals, 2 p-orbitals, 2 d-orbitals, 1 f-orbital)
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The `ecutwfc` parameter in `INPUT` is set to **60** to match the energy cutoff of the orbital files, ensuring consistency in the calculation.
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## Running the Calculation
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Execute ABACUS in this directory to perform the spin-polarized SCF calculation. Monitor the output for the total magnetic moment in the final SCF iteration.

‎examples/03_spin_polarized/04_Co6Nb4Os2/STRU‎

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ATOMIC_SPECIES
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Co 58.933194 Co_ONCV_PBE-1.2.upf
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Nb 92.90637 Nb_ONCV_PBE-1.2.upf
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Os 190.23 Os_ONCV_PBE-1.2.upf
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NUMERICAL_ORBITAL
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Co_gga_9au_60Ry_4s2p2d1f.orb
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Nb_gga_9au_60Ry_4s2p2d1f.orb
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Os_gga_9au_60Ry_4s2p2d1f.orb
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LATTICE_CONSTANT
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1.889726
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LATTICE_VECTORS
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4.8297140000 0.0000000000 0.0000000000
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-2.414854000 4.1826560000 0.0000000000
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0.0000000000 0.0000000000 8.0678760000
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ATOMIC_POSITIONS
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Direct
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Co
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0.0000000000
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6
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0.1712410000 0.8287590000 0.7500000000 1 1 1 magmom 0.298
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0.8287600000 0.6575140000 0.2500000000 1 1 1 magmom 0.282
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0.3424860000 0.1712400000 0.2500000000 1 1 1 magmom 0.314
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0.6575140000 0.8287600000 0.7500000000 1 1 1 magmom 0.314
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0.1712400000 0.3424860000 0.7500000000 1 1 1 magmom 0.282
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0.8287590000 0.1712410000 0.2500000000 1 1 1 magmom 0.298
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Nb
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0.0000000000
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4
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0.6666670000 0.3333330000 0.9274990000 1 1 1 magmom 0.053
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0.3333330000 0.6666670000 0.4274990000 1 1 1 magmom 0.055
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0.6666670000 0.3333330000 0.5725010000 1 1 1 magmom 0.055
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0.3333330000 0.6666670000 0.0725010000 1 1 1 magmom 0.053
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Os
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0.0000000000
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2
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0.0000000000 0.0000000000 0.5000000000 1 1 1 magmom 0.033
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0.0000000000 0.0000000000 0.0000000000 1 1 1 magmom 0.027

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