Calculation Setup

This page is a reference for the VQkit calculation-setup tools available under Pre-processing.

For step-by-step examples, see:

Tutorials -> Input Generation

Main setup workflows

From the VQkit main menu choose:

[1] Pre-processing

The principal setup operations are:

[1] Create a new calculation
[2] Convert CIF to input file
[3] Convert output file to input file

Create a new calculation

VQkit can create starter calculations for:

  • VASP

  • Quantum ESPRESSO

VASP

VQkit can prepare:

  • INCAR

  • KPOINTS

  • job.sh

  • VQkit_SETUP.txt

Interactive workflows can also guide POSCAR/POTCAR preparation.

Supported calculation intents include:

Geometry optimization
Static / SCF
DOS
Band structure
SOC SCF
SOC DOS
SOC band structure
AIMD
NEB
Custom

Users can choose either:

Auto-created INCAR
Custom INCAR setup

The generated files are starter inputs and should be reviewed before submission.

Quantum ESPRESSO

VQkit supports starter workflows for:

relax
scf
vc-relax
nscf
dos
pdos
band
optical
phonon
fermi-surface
thermo-pw
aimd
neb
custom

Depending on the selected workflow, VQkit generates the required primary and companion input files.

Examples:

SCF          -> scf.in
DOS          -> nscf.in + dos.in
PDOS         -> nscf.in + pdos.in
Band         -> bands.in + bands_pp.in
Phonon       -> scf.in + ph.in
AIMD         -> aimd.in
NEB          -> neb.in

VQkit also creates:

pseudo/
tmp/
job.sh
VQkit_SETUP.txt

CIF to input

VQkit can convert CIF structures to:

  • VASP structure input

  • Quantum ESPRESSO starter input

After conversion, verify:

  • lattice vectors;

  • atom count;

  • species order;

  • coordinates;

  • occupancies;

  • primitive/conventional-cell choice.

Output to input

VQkit can reuse final structures from completed calculations.

Typical workflows include:

relax -> SCF
relax -> DOS
relax -> band structure
relaxation -> another optimization stage

Always confirm that the source calculation was converged before reusing its final structure.

VASP setup checks

Before submission, verify:

  • INCAR settings;

  • POSCAR;

  • POTCAR species order;

  • KPOINTS;

  • ENCUT;

  • spin settings;

  • smearing;

  • DFT+U or vdW settings when required;

  • SOC settings when required;

  • job script.

Quantum ESPRESSO setup checks

Verify:

  • &CONTROL

  • &SYSTEM

  • &ELECTRONS

  • ATOMIC_SPECIES

  • ATOMIC_POSITIONS

  • CELL_PARAMETERS or lattice definition

  • nat

  • ntyp

  • ecutwfc

  • ecutrho

  • K_POINTS

  • prefix

  • outdir

  • pseudo_dir

  • pseudopotential files

Pre-flight validation

After calculation setup, use:

Pre-processing
Pre-flight calculation check

VQkit can report:

[READY]
[READY WITH WARNINGS]
[NOT READY]

Fix blocking errors before submitting a production calculation.