| name | abinit |
| description | Generate and manage ABINIT DFT calculations. Use when the user requests ABINIT, or needs DFPT phonons, GW calculations, or BSE optical spectra.
|
| compatibility | Requires ABINIT installed on the HPC target. Pseudopotential files (PAW JTH or norm-conserving) must be available.
|
ABINIT
When to Use
- User explicitly requests ABINIT
- User needs DFPT (density-functional perturbation theory) phonons natively
- User needs GW quasiparticle calculations or BSE optical spectra
- User wants multi-dataset calculations in a single input file
Prerequisites
- ABINIT binaries accessible on HPC (
abinit --version)
- Pseudopotentials available (JTH PAW or PseudoDojo NC recommended)
- Structure loaded in viewer — verify with
catgo_view(action="get_state")
Workflow Steps
1. Verify structure
catgo_view(action="get_state")
2. Create workflow
catgo_workflow_engine(action="create", params={"name": "ABINIT GW band gap"})
3. Add ABINIT task via shell
CatGo does not yet have a native ABINIT engine. Use task_type: "shell".
catgo_workflow_engine(action="add_task", params={
"workflow_id": "wf_xxx",
"task_type": "shell",
"name": "abinit_scf",
"command": "abinit < abinit.files > abinit.log 2>&1",
"input_files": {
"abinit.in": "<input content>",
"abinit.files": "<files file content>"
},
"system_name": "Si_GW"
})
When a @register_engine("abinit") is added, use task_type: "geo_opt" with software: "abinit".
Input File Template — SCF
# SCF ground state
ndtset 1
# System
natom <natoms>
ntypat <ntypes>
typat <type_list>
znucl <Z_list>
acell 3*1.0
rprim
<a1x> <a1y> <a1z>
<a2x> <a2y> <a2z>
<a3x> <a3y> <a3z>
xred
<x1> <y1> <z1>
<x2> <y2> <z2>
# Plane-wave basis
ecut 40.0 # Ha (= 2x Ry)
pawecutdg 80.0 # PAW fine grid
# K-points
ngkpt <k1> <k2> <k3>
nshiftk 1
shiftk 0.0 0.0 0.0
# SCF
nstep 100
toldfe 1.0d-8 # Ha
# Smearing
occopt 3 # Fermi-Dirac
tsmear 0.002 # Ha (~0.05 eV)
# XC
ixc 11 # PBE
The .files File
ABINIT uses a .files file listing input/output/pseudo paths:
abinit.in
abinit.out
abiniti
abinito
abinit_tmp
pseudo/Si.paw
Lines: input, output, root_input, root_output, tmp_dir, then one pseudo per atom type.
Parameter Guidance
| Parameter | Typical value | Notes |
|---|
| ecut | 30-50 Ha | In Hartree (1 Ha = 27.2 eV); check pseudo recommendations |
| pawecutdg | 2x ecut | PAW augmentation grid; only for PAW pseudos |
| toldfe | 1.0d-8 | Energy convergence in Ha |
| toldff | 1.0d-5 | Force convergence in Ha/Bohr (for relaxation) |
| ngkpt | auto from cell | Monkhorst-Pack grid |
| occopt | 3 (FD) or 7 (Gaussian) | Smearing type |
| ionmov | 2 (BFGS) | Ion relaxation algorithm |
| optcell | 0 (ions) / 2 (full) | Cell optimization level |
Multi-Dataset Calculations
ABINIT supports chaining calculations in one input via ndtset:
ndtset 3
# Dataset 1: SCF
toldfe1 1.0d-8
# Dataset 2: NSCF for DOS
iscf2 -2
tolwfr2 1.0d-12
getden2 1
# Dataset 3: DFPT phonons
rfphon3 1
nqpt3 1
qpt3 0.0 0.0 0.0
toldfe3 1.0d-10
getden3 1
getwfk3 1
Common Pitfalls
- ecut in Hartree, not eV — ABINIT uses Hartree (1 Ha = 27.2 eV). A 40 Ha cutoff is ~1088 eV.
- Coordinates default to reduced (xred) — use
xred (fractional) or xcart (Bohr). Not Angstrom.
- Missing .files file — ABINIT reads file paths from stdin or a .files file; forgetting it causes silent failure
- PAW augmentation grid — if using PAW pseudos,
pawecutdg must be set (typically 2x ecut)
- GW convergence — GW calculations need many empty bands (
nband) and careful ecuteps convergence
- Large tmp files — ABINIT writes wave functions to
_TMP; ensure sufficient disk space
