static

name	static
description	Prepare ABACUS single-point (static SCF) task inputs from a user-provided structure and essential DFT settings. Use when the user needs total-energy/electronic SCF evaluation with explicit ABACUS INPUT/STRU/KPT generation, pseudopotential + orbital mapping, and basis-type selection (PW or LCAO).
compatibility	Requires a user-provided structure, compatible pseudopotentials, optional numerical orbital files (LCAO mode), and runnable ABACUS environment.
license	GPL-3.0-only
catalog-hidden	true
metadata	{"author":"qqgu","version":"0.2.0","repository":"https://github.com/deepmodeling/abacus-develop"}

ABACUS Static SCF (Subskill)

Scope

This skill prepares single-point SCF tasks only. It generates the three ABACUS input files (INPUT, STRU, KPT), stages pseudopotential and orbital files, and reports settings. It does not submit or execute jobs — hand off to dpdisp-submit.

Three-file input convention

ABACUS always requires three input files in the working directory:

File	Role
INPUT	Global parameters (basis type, cutoff, SCF controls, functional)
STRU	Structure (species, pseudos, orbitals, cell, coordinates)
KPT	k-point mesh or path

Must provide

• structure (STRU file: lattice, species, coordinates)
• pseudopotential per species (UPF format, .upf / .UPF)
• basis_type choice: lcao (default, uses numerical atomic orbitals) or pw (plane-wave, no orbital files needed)
• for lcao: numerical orbital file per species (.orb or named like Si_lda_8.0au_50Ry_2s2p1d)
• ecutwfc — wavefunction / integration cutoff (Ry)
• k-point mesh (KPT file)

Usually should be explicit

Tag	Where	Role	Recommended
basis_type	INPUT	PW or LCAO	lcao for efficiency; pw for benchmarks
ecutwfc	INPUT	cutoff, Ry	60–100 Ry for LCAO; 50–80 Ry for PW (depends on pseudo)
scf_thr	INPUT	charge density convergence	1e-6 routine, 1e-8 for forces/phonons
scf_nmax	INPUT	max SCF iters	100 default
dft_functional	INPUT	XC functional	lda / pbe / scan — must match pseudo
mixing_type	INPUT	density mixer	broyden (default, good); pulay alternative
mixing_beta	INPUT	mixing weight	0.4 default; reduce to 0.1 for metals
smearing_method	INPUT	smearing	fixed for insulators; gauss or mp for metals
smearing_sigma	INPUT	smearing width, Ry	0.01 for metals
nspin	INPUT	spin	1 non-magnetic, 2 collinear, 4 SOC
out_level	INPUT	output detail	for energy+force; for minimal

Basis type rules

basis_type	Needs orbital file?	Speed	Accuracy	Typical use
lcao	Yes	Fast for large systems	Depends on orbital quality (DZP/TZDP)	Default; NEP labeling
pw	No	Slower, systematic convergence	Exact at high ecutwfc	Benchmarks, comparison with QE

Pseudopotential + orbital sources

Resource	URL	Notes
ABACUS test pseudos	tests/PP_ORB/ in the ABACUS repo	LDA Si.pz-vbc.UPF + orbital files included
SG15 ONCVPSP	http://www.quantum-simulation.org/potentials/sg15_oncv/	NC PBE pseudos, well-tested with ABACUS
PseudoDojo	http://www.pseudo-dojo.org	NC PBE .upf, with ecut hints
ABACUS orbital library	https://abacus.ustc.edu.cn/pseudo/list.htm	Official numerical orbital files per element + pseudo pair

Matching rule: the pseudo, orbital file, and dft_functional in INPUT must all correspond. Using a PBE orbital with an LDA pseudo gives wrong forces silently.

Concrete example — Si diamond LCAO SCF (ABACUS examples/02_scf/02_lcao_Si2)

Anchored on the upstream ABACUS example 02_scf/02_lcao_Si2.

Task directory:

Si_abacus_scf/
├── INPUT
├── STRU
├── KPT
├── Si.pz-vbc.UPF               # pseudo from tests/PP_ORB/
└── Si_lda_8.0au_50Ry_2s2p1d    # orbital from tests/PP_ORB/

INPUT:

INPUT_PARAMETERS
pseudo_dir           ./
orbital_dir          ./
ecutwfc              60
scf_nmax             100
scf_thr              1e-6
basis_type           lcao

STRU:

ATOMIC_SPECIES
Si 28.085 Si.pz-vbc.UPF

NUMERICAL_ORBITAL
Si_lda_8.0au_50Ry_2s2p1d

LATTICE_CONSTANT
10.2                    # Bohr

LATTICE_VECTORS
0.0 0.5 0.5
0.5 0.0 0.5
0.5 0.5 0.0

ATOMIC_POSITIONS
Cartesian               # unit is LATTICE_CONSTANT
Si
0.0
2
0.00 0.00 0.00 0 0 0
0.25 0.25 0.25 1 1 1

KPT:

K_POINTS
0
Gamma
4 4 4 0 0 0

Run:

OMP_NUM_THREADS=4 abacus

Output lands in OUT.ABACUS/running_scf.log.

Physical sanity checks after the run

1. grep 'convergence is achieved' OUT.ABACUS/running_scf.log — must be present. For the Si2 LCAO example, SCF converges in 7 electronic steps (runtime-verified on ABACUS v3.10.1).
2. grep 'FINAL_ETOT_IS' OUT.ABACUS/running_scf.log — final total energy in eV. Expect ≈ −213.665 eV for the 2-atom Si cell (= −106.83 eV/atom, LDA with DZP-quality orbital). Drift > 10 meV signals ecutwfc too low or orbital/pseudo mismatch.
3. grep 'E_KS(sigma->0)' OUT.ABACUS/running_scf.log — shows the Kohn-Sham energy in Ry: expect ≈ −15.704 Ry for the same run.
4. ls OUT.ABACUS/CHARGE-DENSITY.dat — must exist for chained DOS/band runs that need the converged charge density.
5. For basis_type lcao, check OUT.ABACUS/running_scf.log for "ORBITAL" lines confirming the orbital file was loaded for each species — a missing orbital file produces a crash, not a warning.

Known build traps

• Missing orbital file for LCAO: ABACUS aborts immediately with an opaque file-I/O error. Verify all files listed in NUMERICAL_ORBITAL exist in orbital_dir.
• STRU species order must match the order in ATOMIC_SPECIES and NUMERICAL_ORBITAL. Swapping the order silently maps wrong pseudos to wrong elements.
• ecutwfc meaning differs between PW and LCAO modes: in LCAO mode it controls the real-space integration grid, not the basis-set size (that's set by the orbital file). A lower ecutwfc in LCAO still gives a reasonable calculation; in PW mode it directly controls basis quality.
• ABACUS uses LATTICE_CONSTANT in Bohr by default in STRU. If you specify latname in INPUT, you must also match LATTICE_CONSTANT. Accidentally using Angstrom gives a cell ~1.89× too large.
• For metals: smearing_method fixed (the default) with a metallic system causes SCF to never converge. Set smearing_method gauss + smearing_sigma 0.01.

STRU file format reference

ATOMIC_SPECIES
<Element> <Mass> <PseudopotentialFile>

NUMERICAL_ORBITAL          # only for basis_type lcao
<OrbitalFile>

LATTICE_CONSTANT
<a0_in_Bohr>

LATTICE_VECTORS
<v1x> <v1y> <v1z>
<v2x> <v2y> <v2z>
<v3x> <v3y> <v3z>

ATOMIC_POSITIONS
<Cartesian|Direct>
<Element>
<MagneticMoment>
<NumberOfAtoms>
<x> <y> <z> <move_x> <move_y> <move_z>
...

Expected output

1. task directory with INPUT, STRU, KPT + staged pseudo/orbital
2. basis-type rationale (LCAO vs PW) and orbital quality summary
3. settings summary (ecutwfc, smearing, functional matching)
4. sanity-check checklist (SCF steps, total energy, charge-density file)
5. handoff note to dpdisp-submit