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ABACUS INPUT parameter reference guide. Use when: user needs to configure ABACUS calculations, understand INPUT parameters, or troubleshoot convergence issues.
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Submit jobs to Bohrium cloud platform or supercomputers. Use when: user wants to run tasks on remote computing resources by specifying directories, Docker images, and commands.
Programmatically manipulate ABACUS structure files using the AbacusSTRU Python class from abacustest package. Use when: reading/writing STRU files, modifying crystal structures, format conversion (VASP/CIF/ASE/etc.), batch processing structures, fixing atoms, setting magnetic moments, and other programmatic tasks.
Write, modify, and validate ABACUS KPT files. Use when: user needs to create KPT files for SCF/NSCF calculations, configure k-point grids, set up band structure paths, or troubleshoot k-point sampling issues.
Write, modify, and validate ABACUS STRU structure files. Use when: user needs to create a new STRU file from scratch, modify atomic positions/lattice parameters, add magnetic moments or velocity constraints, or troubleshoot STRU format issues.
Batch convert ABACUS input files to VASP/QE/CP2K formats. Use when: user wants to convert ABACUS calculations to other software, including both structure (STRU→POSCAR) and input parameters (INPUT→INCAR/pw.inp).
Batch extraction of results from DFT calculations (ABACUS/VASP/QE). Use when: user wants to get energy, force, stress, SCF convergence status, or other metrics from DFT calculation directories. IMPORTANT: When extracting data from ABACUS/VASP/QE output files, ALWAYS prefer this skill over manually reading files with read/exec commands. This skill handles format variations and edge cases reliably.
| name | abacus-input-parameter |
| description | ABACUS INPUT parameter reference guide. Use when: user needs to configure ABACUS calculations, understand INPUT parameters, or troubleshoot convergence issues. |
| metadata | {"openclaw":{"emoji":"📖","requires":{}}} |
Comprehensive reference for ABACUS INPUT file parameters, organized by category.
| Category | Parameters | Reference |
|---|---|---|
| System Variables | suffix, calculation, esolver_type, symmetry, symmetry_prec, symmetry_autoclose, kpar, bndpar, latname, init_wfc, init_chg, init_vel, mem_saver, diago_proc, nbspline, kspacing, min_dist_coef, device, precision | system-variables.md |
| Input Files | stru_file, kpoint_file, pseudo_dir, orbital_dir, read_file_dir, restart_load, restart_save, wannier_card | input-files.md |
| Plane Wave | ecutwfc, ecutrho, nx/ny/nz, ndx/ndy/ndz, pw_seed, pw_diag_thr, pw_diag_nmax, pw_diag_ndim, fft_mode, erf_ecut, erf_height, erf_sigma, diago_smooth_ethr, use_k_continuity | plane-wave.md |
| LCAO | lmaxmax, nb2d, lcao_ecut, lcao_dk, lcao_dr, lcao_rmax, search_radius, search_pbc, bx/by/bz, elpa_num_thread, num_stream | lcao.md |
| Electronic Structure | basis_type, ks_solver, nbands, nbands_mul, nelec, nelec_delta, nupdown, dft_functional, xc_temperature, nspin, lspinorb, noncolin, soc_lambda, smearing_method, smearing_sigma, mixing_type, mixing_beta, mixing_ndim, mixing_gg0, scf_nmax, scf_thr, gamma_only, chg_extrap | electronic-structure.md |
| Geometry Relaxation | relax_method, relax_new, relax_nmax, relax_cg_thr, relax_scale_force, relax_bfgs_*, cal_force, cal_stress, force_thr, force_thr_ev, stress_thr, press1/2/3, fixed_axes, fixed_ibrav, fixed_atoms, cell_factor | geometry-relaxation.md |
| Output | out_level, out_alllog, out_chg, out_pot, out_wfc_*, out_dos, out_band, out_mul, out_stru, out_mat_*, restart_save, restart_load, out_interval, out_ndigits, towannier90 | output.md |
| Molecular Dynamics | md_type, md_nstep, md_dt, md_tfirst, md_tlast, md_restart, md_thermostat, md_tfreq, md_tchain, md_pmode, md_pcouple, md_pfirst, md_plast, msst_*, lj_*, dp_*, dump_* | molecular-dynamics.md |
| DFT+U | dft_plus_u, orbital_corr, hubbard_u, yukawa_potential, yukawa_lambda, uramping, omc, onsite_radius | dft-u.md |
| vdW Correction | vdw_method, vdw_s6, vdw_s8, vdw_a1, vdw_a2, vdw_d, vdw_abc, vdw_C6_file, vdw_R0_file, vdw_cutoff_*, vdw_cn_thr | vdw-correction.md |
| Exact Exchange | dft_functional, exx_hybrid_alpha, exx_hse_omega, exx_separate_loop, exx_hybrid_step, exx_*_threshold, exx_distribute_type, exx_real_number, exx_opt_orb_* | exact-exchange.md |
| TDDFT | td_vext, td_propagator, td_ttype, td_stype, td_gauss_*, td_trape_*, td_trigo_*, td_heavi_*, out_dipole, out_current, ocp, ocp_set | tddft.md |
| Berry Phase/Wannier90 | berry_phase, gdir, towannier90, wannier_card, wannier_method, wannier_spin, out_wannier_* | berry-phase.md |
| DeePKS | deepks_out_labels, deepks_scf, deepks_model, deepks_equiv, deepks_bandgap, deepks_v_delta, bessel_descriptor_* | deepks.md |
| OFDFT | of_kinetic, of_method, of_conv, of_tole, of_tolp, of_*_weight, of_wt_*, of_lkt_a, of_read_kernel, of_full_pw | ofdft.md |
| Electric Field | efield_flag, efield_dir, efield_amp, efield_pos_*, dip_cor_flag, gate_flag, zgate, block_* | electric-field.md |
| SDFT | method_sto, nbands_sto, nche_sto, emin_sto, emax_sto, seed_sto, initsto_*, npart_sto | sdft.md |
| DOS | out_dos, dos_edelta_ev, dos_sigma, dos_scale, dos_emin_ev, dos_emax_ev, dos_nche | dos.md |
| NAOs | bessel_nao_ecut, bessel_nao_rcut, bessel_nao_smooth, bessel_nao_sigma, bessel_nao_tolerence | naos.md |
| Debugging | t_in_h, vl_in_h, vnl_in_h, vh_in_h, vion_in_h, test_force, test_stress, test_skip_ewald | debugging.md |
| Conductivities | cal_cond, cond_che_thr, cond_dw, cond_wcut, cond_dt, cond_smear, cond_fwhm, cond_nonlocal | conductivities.md |
| Solvation | imp_sol, eb_k, tau, sigma_k, nc_k | solvation.md |
| QO Analysis | qo_switch, qo_basis, qo_strategy, qo_screening_coeff, qo_thr | qo-analysis.md |
| PEXSI | pexsi_npole, pexsi_inertia, pexsi_nmax, pexsi_ordering, pexsi_method, pexsi_mu*, pexsi_thr, pexsi_temp | pexsi.md |
| LR-TDDFT | xc_kernel, lr_solver, lr_thr, nocc, nvirt, lr_nstates, abs_wavelen_range, abs_broadening, ri_hartree_benchmark | lr-tddft.md |
| RDMFT | rdmft, rdmft_power_alpha | rdmft.md |
INPUT_PARAMETERS
suffix ABACUS
calculation scf
ecutwfc 50
kspacing 0.14
scf_thr 1e-8
scf_nmax 100
INPUT_PARAMETERS
calculation relax
ecutwfc 50
kspacing 0.14
relax_method cg
force_thr_ev 0.01
relax_nmax 50
INPUT_PARAMETERS
calculation md
md_type nvt
md_nstep 1000
md_dt 1.0
md_tfirst 300
md_tlast 300
INPUT_PARAMETERS
dft_functional hse
exx_hybrid_alpha 0.25
exx_hse_omega 0.11
INPUT_PARAMETERS
nspin 2
mixing_beta 0.4
INPUT_PARAMETERS
lspinorb true
nspin 4
symmetry -1
| Type | Description | Example |
|---|---|---|
String | Text value | calculation scf |
Integer | Whole number | nspin 2 |
Real | Decimal number | ecutwfc 50.0 |
Boolean | True/False or 0/1 | symmetry 1 |
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