Research Workflow support

Software Bridge

Choose the scientific task first. Then open the matching Research Workflow page and the official instructions for the software you actually run.

This is a cross-index, not a parameter manual, software ranking, compatibility promise, or claim that different codes produce interchangeable results. Official pages were checked on 10 August 2026; match them to the version you actually run. The four implementations below are deeply audited translation examples, not a complete software list, recommendation, ranking, or equivalence claim. Researchers also use all-electron, localized-orbital, real-space, tight-binding, and integrated commercial environments.Browse the broader electronic-structure ecosystem.

Task 1

Fixed-geometry SCF

Converge the electronic state for one declared structure without moving atoms or changing the cell.

First open the DRW task:open calculate reference ground state

Preserve before translating: An audited structure and cell, composition, method, basis or pseudopotential identities, Brillouin-zone sampling, occupations, charge, and spin intent.Before accepting: Inspect program completion and electronic convergence separately, then check that the converged state is the intended physical and numerical reference.

Software and official start	Inputs to prepare	Outputs to inspect	First check
Quantum ESPRESSO Upstream term: `pw.x with calculation='scf'` pw.x input description	pw.x input with the fixed structure and cell pseudopotential files with preserved identities declared k-point, occupation, charge, and spin setup	stdout outdir/prefix.save structured state charge density and wavefunctions when written	Confirm normal termination and the achieved SCF threshold separately; then inspect total energy, occupations, magnetization when relevant, and the exact prefix/outdir lineage. Do not equate: JOB DONE is not SCF convergence, and a converged pw.x state is not automatically a trusted reference state.
VASP Upstream term: `Electronic ground-state calculation and electronic minimization` Electronic ground-state properties	POSCAR, INCAR, and KPOINTS for a fixed structure licensed POTCAR selected outside DRW declared charge, occupation, and magnetic initialization	OUTCAR and OSZICAR vasprun.xml or vaspout.h5 when produced CHGCAR and WAVECAR when requested	Check whether the electronic loop met its criterion rather than merely reaching NELM; then inspect energy, forces, stress, occupations, and the final magnetic state. Do not equate: OUTCAR, CHGCAR, or WAVECAR can exist without a converged or scientifically suitable reference state.
ABINIT Upstream term: `abinit ground-state SCF calculation` Basic tutorial: total energy and related quantities	ABI input for the fixed geometry and cell pseudopotential files with preserved identities declared basis, k-point, occupation, charge, and spin setup	run log and .abo output _GSR.nc result _DEN and _WFK files when requested	Read the run log for errors and warnings, then inspect the SCF stopping criterion and the final state in the .abo or _GSR.nc artifact. Do not equate: A completed .abo or a written _GSR.nc file is not by itself evidence of SCF convergence or reference-state validity.
CP2K Upstream term: `Quickstep DFT with RUN_TYPE ENERGY or ENERGY_FORCE and DFT/SCF` DFT/SCF input reference	CP2K input with coordinates, cell, and the intended RUN_TYPE basis-set and potential identities declared SCF, k-point, occupation, charge, and spin setup	main output wavefunction restart file when printed generated input restart file when enabled	Confirm the SCF convergence marker and iteration history, then inspect final energy, forces or stress when requested, and the exact PROJECT and method identity. Do not equate: ENERGY_FORCE evaluates forces but does not optimize geometry, and a WFN or restart file is not proof of convergence or compatibility.

Scientific boundary: Program completion is not SCF convergence, and SCF convergence is not proof that the reference state, numerical setup, or physical model is valid.

Task 2

Geometry or cell optimization

Relax declared atomic and, when intended, cell degrees of freedom on one stated potential-energy surface.

First open the DRW task:open optimize structure

Preserve before translating: An audited starting structure, a force-capable electronic setup and, when cell degrees of freedom are active, a stress-capable setup; explicit constraints and free degrees of freedom; and the intended external stress or pressure condition when applicable.Before accepting: Inspect every active ionic and cell stopping criterion, the last electronic steps, constraints, final geometry, forces, and, when applicable, stress before accepting the optimized structure or handing it to a separate static reference calculation.

Software and official start	Inputs to prepare	Outputs to inspect	First check
Quantum ESPRESSO Upstream term: `pw.x with calculation='relax' or calculation='vc-relax'` pw.x input description	audited starting structure and cell force-quality SCF and pseudopotential setup explicit atomic constraints and intended cell degrees of freedom	stdout with ionic and electronic histories final atomic coordinates and cell outdir/prefix.save restart state	Check the final complete force block component by component, honoring constraints; for vc-relax also inspect stress, cell criteria, and the final lattice. Do not equate: relax and vc-relax solve different problems; aggregate Total force alone does not establish the force gate, and a final static SCF remains separate.
VASP Upstream term: `Structure optimization controlled by IBRION, NSW, and ISIF` Structure optimization	audited POSCAR and compatible electronic setup declared ionic and cell degrees of freedom selective-dynamics constraints and stopping criteria	OUTCAR and OSZICAR histories CONTCAR final written structure XDATCAR trajectory when written	Check electronic convergence at each ionic step, the actual stop reason, all relevant forces and stress components, constraints, and the final cell and coordinates. Do not equate: A CONTCAR written at NSW or another stop is not proof of ionic or cell convergence, and optimization output is not a substitute for a final static reference run.
ABINIT Upstream term: `Geometry optimization with geoopt or ionmov, with optcell for cell relaxation` GeoOpt topic	audited starting geometry and electronic setup declared geoopt or ionmov algorithm and stopping criteria optcell, constraints, and target stress when cell relaxation is intended	run log and .abo history HIST.nc relaxation history final GSR and geometry artifacts when written	Inspect warnings, active force and stress criteria, the actual termination condition, and the last positions and cell recorded in .abo and HIST.nc. Do not equate: HIST.nc preserves a trajectory but does not prove convergence; fixed-cell and variable-cell optimizations must not be treated as interchangeable.
CP2K Upstream term: `RUN_TYPE GEO_OPT with MOTION/GEO_OPT or RUN_TYPE CELL_OPT with MOTION/CELL_OPT` Geometry and cell optimization	audited coordinates, cell, and force-evaluation method declared GEO_OPT or CELL_OPT degrees of freedom constraints, stress method, target pressure, and stopping criteria	main output and position trajectory .cell and .stress histories for cell optimization generated .restart input	Inspect all active maximum and RMS force and displacement criteria; for CELL_OPT also check pressure or stress, the final cell, and the last SCF cycles. Do not equate: Reaching MAX_ITER or writing .restart is not convergence; GEO_OPT is not CELL_OPT, and neither is a finite-temperature equilibrium calculation.

Scientific boundary: Electronic convergence is not ionic or cell convergence; reaching a step limit or writing a final structure is not a successful optimization.

Task 3

Band path

Evaluate Kohn-Sham eigenvalues along an explicit reciprocal-space path from a trusted reference state.

First open the DRW task:open band structure

Preserve before translating: A converged and identifiable reference density or state at the exact structure and method, plus an explicit path convention, labels, energy reference, and sufficient band count.Before accepting: Verify reference-state lineage, path coordinates and labels, band count and eigenvalue convergence, and the energy zero before interpreting the plot.

Software and official start	Inputs to prepare	Outputs to inspect	First check
Quantum ESPRESSO Upstream term: `pw.x bands calculation followed by bands.x` bands.x input description	trusted pw.x reference state in the same prefix/outdir explicit k-point path and labels declared number of bands and energy reference	pw.x band eigenvalues along the path bands.x filband output formatted or .gnu data when requested	Confirm the prefix/outdir lineage, exact path and labels, band count, eigenvalue convergence, and the Fermi or valence reference used for plotting. Do not equate: bands.x ordering or formatting does not establish convergence, and a path plot does not establish full-zone metallicity or global extrema.
VASP Upstream term: `DFT band structure via KPOINTS_OPT or a fixed-density ICHARG=11 continuation` Band-structure calculation using density-functional theory	converged regular-mesh DFT reference and compatible CHGCAR for the split route explicit line path or KPOINTS_OPT path sufficient NBANDS and the SCF energy reference	EIGENVAL and OUTCAR eigenvalues vasprun.xml or vaspout.h5 band data PROCAR projections when requested	Identify which official route was used, preserve the parent density, inspect the exact path, band count, orbital convergence, and reuse the SCF Fermi reference rather than a path-only estimate. Do not equate: The ordinary ICHARG=11 fixed-density route is for normal DFT band calculations; hybrid band structures require a different official route and must not use that ordinary fixed-density shortcut.
ABINIT Upstream term: `Fixed-potential NSCF band calculation with iscf=-2` Basic tutorial: crystalline structure and band structure	trusted ground-state density from the same model explicit k-point path convention and labels declared band count and wavefunction tolerance	.abo path and eigenvalue output _EIG band eigenvalues _GSR.nc result when requested	Confirm density handoff, fixed-potential setup, path convention, number of occupied and empty bands, wavefunction convergence, and the chosen energy zero. Do not equate: A fixed-potential Kohn-Sham path is not a quasiparticle band structure and does not prove full-zone extrema or the experimental gap.
CP2K Upstream term: `DFT/PRINT/BAND_STRUCTURE with KPOINT_SET` BAND_STRUCTURE input reference	converged SCF state on an appropriate DFT/KPOINTS integration mesh explicit BAND_STRUCTURE/KPOINT_SET path declared ADDED_MOS and compatible diagonalization route	main output configured BAND_STRUCTURE file path and eigenvalue records	Distinguish the SCF integration mesh from the plotted path, then inspect path coordinates, added bands, energy reference, and current feature compatibility for k-point calculations. Do not equate: DFT/KPOINTS is an SCF integration set, not the band path; a successful path calculation is not full-zone evidence, and CP2K feature compatibility is version and method dependent.

Scientific boundary: A high-symmetry path is not full-Brillouin-zone evidence for metallicity, global band extrema, a Fermi surface, or an indirect gap.

Task 4

Dense DOS or PDOS

Evaluate total and projected electronic states from a sufficiently dense full-zone sampling of one trusted reference state.

First open the DRW task:open density of states and projected density of states

Preserve before translating: A trusted reference state, a target-converged uniform Brillouin-zone mesh, declared occupations and energy zero, and an explicit projection definition for PDOS.Before accepting: Check mesh and weights, occupations or tetrahedra, energy reference, unoccupied-state coverage, normalization, and projection completeness before interpreting peaks or states at the Fermi level.

Software and official start	Inputs to prepare	Outputs to inspect	First check
Quantum ESPRESSO Upstream term: `Dense pw.x NSCF calculation followed by dos.x or projwfc.x` Post-processing user guide	trusted pw.x SCF reference in the same prefix/outdir dense uniform full-zone NSCF mesh and sufficient bands declared occupations, energy window, and projection intent	dense NSCF electronic state dos.x fildos output projwfc.x total and projected DOS files	Inspect k-point weights and mesh density, occupations, energy zero, band coverage, DOS normalization, and whether the projected channels account for the intended states. Do not equate: A high-symmetry band path cannot supply a DOS, smoothing cannot repair sparse sampling, and projwfc weights are basis-dependent projections.
VASP Upstream term: `Dense regular-mesh DOS calculation with DOSCAR and optional LORBIT projections` DOSCAR	trusted compatible reference state dense uniform KPOINTS mesh and sufficient NBANDS declared smearing or tetrahedron and LORBIT projection setup	DOSCAR total and projected data OUTCAR energy and setup record vasprun.xml or vaspout.h5 data	Check the uniform mesh, integration method, energy zero, unoccupied-state range, NEDOS resolution, and the LORBIT-dependent projection definition. Do not equate: DOSCAR existence or a visually smooth DOS does not prove k-point convergence, and atom-orbital projections remain method dependent.
ABINIT Upstream term: `Electronic DOS with prtdos and optional partial-DOS controls` ElecDOS topic	trusted compatible ground-state setup dense uniform k-point sampling and sufficient bands declared prtdos method, energy grid, and projection spheres	_DOS total DOS file partial or orbital-weighted DOS when requested .abo and _GSR.nc provenance records	Inspect the k mesh and weights, prtdos integration method, energy increment and zero, normalization, band coverage, and atom-sphere projection choices. Do not equate: A smooth _DOS curve does not establish sampling convergence, and partial DOS depends on the declared projection construction.
CP2K Upstream term: `DFT/PRINT/DOS with PDOS subsections` Density of States	trusted Quickstep state and a converged DFT/KPOINTS mesh sufficient molecular orbitals above the occupied states declared energy zero, projection selections, and broadening	.dos total state-resolved data .pdos projected data optional broadened CURVE outputs	Check the installed CP2K version, full-zone mesh, orbital coverage, energy zero, projection selections, and both raw and broadened outputs. Do not equate: The unified DOS/PDOS and CURVE interface described here requires CP2K 2026.2 or later; Gamma-only molecular levels and broadened curves are not a converged periodic DOS.

Scientific boundary: A smooth curve is not a convergence test; broadening cannot replace k-point convergence, and projected weights are not a unique charge partition.

Task 5

Harmonic phonons

Evaluate harmonic vibrational modes from a trusted stationary structure using a declared q-grid or supercell route.

First open the DRW task:open harmonic phonons

Preserve before translating: A trusted relaxed or stationary structure, tighter force-quality electronic convergence, a declared q-grid or displacement supercell, and the symmetry and long-range electrostatic treatment required by the material.Before accepting: Check the parent stationary state, electronic and phonon thresholds, q or supercell coverage, acoustic behavior, mode eigenvectors, and sensitivity of any imaginary or near-zero frequency.

Software and official start	Inputs to prepare	Outputs to inspect	First check
Quantum ESPRESSO Upstream term: `ph.x to q2r.x to matdyn.x` PHonon user guide	trusted pw.x reference state at the stationary structure declared irreducible q points or regular q mesh tight electronic and response thresholds	ph.x dynamical-matrix files q2r.x real-space force constants matdyn.x frequencies and eigenvectors	Check that every required q point completed and converged, then inspect acoustic modes, sum-rule sensitivity, eigenvectors, and the q-mesh dependence of negative frequencies. Do not equate: One Gamma calculation is not a dispersion; an imaginary mode may be physical or numerical, and post-processing cannot rescue unconverged dynamical matrices.
VASP Upstream term: `Finite-difference or DFPT force constants followed by phonon dispersion or DOS` Computing the phonon dispersion and DOS	trusted equilibrium structure and tightly converged forces declared finite-displacement supercell or supported DFPT route QPOINTS path or uniform q mesh and version-compatible phonon controls	OUTCAR mode or force-constant records vaspout.h5 force constants when produced phonon dispersion or DOS output for the declared route	Check the stationary parent, supercell and displacement or DFPT route, electronic convergence, q sampling, acoustic modes, and the eigenvectors of negative frequencies. Do not equate: Finite differences and DFPT have different requirements; zone-center output is not full-q stability, and native dispersion features are version dependent.
ABINIT Upstream term: `DFPT with abinit, DDB assembly, and anaddb interpolation` Second DFPT tutorial	trusted ground state at the stationary structure complete symmetry-reduced perturbations on a regular q grid declared non-analytic, charge-neutrality, and interpolation setup	individual and merged DDB data anaddb .abo output PHBST.nc frequencies and eigenvectors	Verify that the DDB contains every required irreducible perturbation and q point, then inspect anaddb settings, acoustic behavior, LO-TO treatment, and negative-mode sensitivity. Do not equate: DDB existence is not DDB completeness; Gamma modes are not a full dispersion, and interpolation cannot replace converged electronic and q-grid inputs.
CP2K Upstream term: `RUN_TYPE VIBRATIONAL_ANALYSIS with finite-difference normal modes` VIBRATIONAL_ANALYSIS input reference	tightly optimized stationary structure very tightly converged force evaluation declared finite-difference displacement and periodicity treatment	main vibrational-analysis output finite-difference Hessian information Gamma-point frequencies and normal modes	Confirm the stationary parent and tight SCF convergence, then inspect displacement sensitivity, low modes, translational or rotational cleanup, and mode eigenvectors. Do not equate: This entry is for Gamma-point normal modes and is not a general-q phonon dispersion workflow; thermochemistry is also limited to the documented molecular Gamma-point scope.

Scientific boundary: An imaginary frequency can be physical or numerical; Gamma-only modes are not a full phonon dispersion, and enforcing an acoustic sum rule cannot repair unconverged force constants.

Task 6

Restart or continuation

Continue an interrupted calculation or deliberately hand a preserved state to a compatible next calculation without losing ancestry.

First open the DRW task:open document and preserve study

Preserve before translating: An identifiable parent run with exact code and version, model and method identities, structure and state files, stop point, hashes or equivalent identities, and a written statement of what will be restored.Before accepting: Inspect ancestry and compatibility before launch, then distinguish same-run restart, electronic-state initialization, geometry handoff, and a scientifically new calculation.

Software and official start	Inputs to prepare	Outputs to inspect	First check
Quantum ESPRESSO Upstream term: `restart_mode='restart' for the same interrupted pw.x calculation` pw.x input description	the preserved prefix.save tree and required wavefunctions the same prefix, outdir, calculation type, structure, and method recorded interruption point and parent output	continued stdout updated prefix.save state wavefunction and ionic-history data used by the same run	Verify exact parent ancestry, prefix/outdir ownership, preserved files, code and input compatibility, and whether the previous run stopped cleanly enough to restart. Do not equate: restart_mode continues the same compatible calculation ancestry; reading a saved density for a changed task is a new calculation and is not the same restart claim.
VASP Upstream term: `ISTART from WAVECAR, ICHARG from CHGCAR, or explicit CONTCAR-to-POSCAR geometry handoff` ISTART	preserved WAVECAR, CHGCAR, or CONTCAR selected for the intended handoff compatible structure, cell, basis, k mesh, method, charge, and spin setup parent OUTCAR and stop reason	continued OUTCAR and OSZICAR new WAVECAR and CHGCAR when written new CONTCAR for an ionic continuation	Identify whether the ancestry is wavefunction, charge-density, or geometry based; check parent compatibility, chosen POSCAR, magnetic state, and whether the run actually read the intended file. Do not equate: WAVECAR, CHGCAR, and CONTCAR carry different ancestry; their presence does not prove compatibility, and a fixed-charge continuation is not a same-state SCF restart.
ABINIT Upstream term: `getwfk or getden dataset handoff, external WFK or DEN reads, and restartxf from HIST.nc` ABINIT executable and file guide	identified WFK, DEN, GSR, or HIST parent artifact compatible dataset, structure, cell, pseudopotential, basis, and method parent log, .abo output, and stop point	continued log and .abo output new WFK, DEN, GSR, or HIST files explicit dataset-to-dataset lineage	Confirm the exact source dataset or external file, inspect log errors, model compatibility, and whether density, wavefunctions, cell, positions, or optimizer history are actually being restored. Do not equate: A get variable, an external file read, and restartxf express different ancestry; density is not wavefunction, and HIST reconstruction is not a generic new-run shortcut.
CP2K Upstream term: `EXT_RESTART for restart-relevant fields read from an external CP2K restart/input file` EXT_RESTART input reference	identified .restart input and the parent files selected for restoration compatible PROJECT, structure, cell, basis, potential, method, and k-point formalism explicit EXT_RESTART selections and parent output	continued main output new generated .restart input new state artifacts requested by the continued calculation	Verify parent ancestry, the external restart/input file, every field selected by EXT_RESTART, and that any separately reused artifact belongs to the declared parent run. Do not equate: EXT_RESTART reads only the selected restart-relevant fields from the declared external restart/input file; omitted, incompatible, or unintended fields can change the continuation, and a restart artifact is not proof of convergence.

Scientific boundary: A restart file is not proof of compatible ancestry; density, wavefunction, geometry, optimizer, and scheduler continuation are distinct handoffs.