Features

Comprehensive List of Supported Features

Task-ID

Function

01

VASP Input-Files Generator

101

Customize INCAR File

102

Generate KPOINTS File for SCF Calculation

103

Generate POTCAR File with Default Setting

104

Generate POTCAR File with User Specified Potential

105

Generate POSCAR File from cif (no fractional occupations)

106

Generate POSCAR File from Material Studio xsd (retain fixes)

107

Reformat POSCAR File in Specified Order of Elements

108

Successive Procedure to Generate VASP Files and Check

109

Submit Job Queue

02

Mechanical Properties

200

Elastic-Constants Using Stress-Strain Method

201

Elastic-Constants Using Energy-Strain Method

202

Mechanical Properties from ELASTIC_TENSOR(_2D).in file

203

Elastic-Constants and Mechanical Properties from OUTCAR file

204

Spatial-Dependent Mechanics from ELASTIC_TENSOR(_2D).in file

205

Equation-of-State Fitting

03

K-Path for Band-Structure

301

1D Structure

302

2D Structure

303

Bulk Structure

304

K-Path for Wannier90 Code

305

K-Path for Phonopy Code

306

K-Path for CP2K Code

309

Visualize K-Path in First Brillouin Zone

**04

**Structure Editor

400

Redefine Lattice

401

Build Supercell

402

Fix Selected Atoms

403

Move Selected Atoms

404

Delete Selected Atoms

405

Swap Axis of Lattice Vectors

406

Sort Atom Coordinates in Specified Direction

407

Apply Random-Displacement on Selected Atoms

408

Rotate Selected Atoms about Specified Rotation Axis

409

Add Atom in Specified Position

410

Substitute Selected Atoms

411

Copy Selected Atoms from Another Structure File

412

Convert Between Fractional and Cartesian Coordinates

416

Export CIF Format (*.cif)

417

Export PDB Format (*.pdb)

418

Export XCrySDen Format (*.xsf)

419

Export XYZ Format (*.xyz)

05

Catalysis-ElectroChem Kit

501

Thermal Corrections for Adsorbate

502

Thermal Corrections for Gas

503

Band Center (experimental)

504

Convert NEB-Path to PDB Format for Animation

505

Interpolate NEB Images Linearly

507

Imaginary Frequencies Correction

508

Bader2PQR (Shown in VMD by atomic charge)

509

Evaluate half life period for a first order reaction

06

Symmetry Analysis

601

Find Symmetry of Crystal

602

Find Primitive Cell

603

Find Standard Conventional Cell

604

Find Symmetrically Equivalent Atoms

608

Find Symmetry of Relaxed-Structure

609

Find Symmetry of Molecule or Cluster

07

Materials Databases

702

Computational 2D Monolayer Semiconductors

705

Computational 2D Semiconductor Heterostructures

08

Advanced Structure Models

800

Build Orthogonal Supercell

801

Build Vacuum Slab in Specified Direction

802

Build Random Substitutional Alloy

803

Build Surface by Specified Miller Indices

804

Build Heterostructure by Two Specified Slabs

808

Build Nanotube by Specified Orthogonal Slab

821

Build Nonequivalent Vacancy Defects in Supercell Model

822

Build Nonequivalent Substitution Defects in Supercell Model

825

Build Hexagonal Moire Superlattices

826

Build Nanorribon by Specified Chiral Vector

827

Build Nanotube by Specified Chiral Vector

11

Density-of-States

111

Total Density-of-States

112

Projected Density-of-States of Selected One Atom

113

Projected Density-of-States of Each Element

114

Projected Density-of-States of Selected Atoms

115

Projected Density-of-States of Selected Atoms and Orbitals

116

Local Density-of-States of Each Element

117

Total Density-of-States from EIGENVAL File

118

Projected Density-of-States from EIGENVAL and PROCAR Files

119

Projected Density-of-States of Specified K-Indexes

120

Projected Density-of-States of Specified Band-Indexes

123

3D Spatially-Resolved DOS in Specified Energy Range

124

3D Spatially-Resolved Magnetic DOS in Specified Energy Range

125

2D Plane-Averaged Spatially-Resolved DOS

126

2D Plane-Averaged Spatially-Resolved Magnetic DOS

21

Band-Structure

211

Band-Structure

212

Projected Band-Structure of Only-One-Selected Atom

213

Projected Band-Structure of Each Element

214

Projected Band-Structure of Selected Atoms

215

Projected Band-Structure by Element-Weights

216

The Sum of Projected Band for Selected Atoms and Orbitals

23

3D Band-Structure

231

Generate KPOINTS File for 3D Band-Structure

232

3D Band-Structure for 2D Material

233

3D Band-Structure of HOMO & LUMO Bands [ISPIN=1 ONLY]

25

Hybrid-DFT Band-Structure

250

Generate KPOINTS Including Irreducible Kmesh and Band Edges

251

Generate KPOINTS for Hybrid Band-Structure Calculation

252

Band-Structure for Hybrid-DFT Calculation

253

Projected Band-Structure for Selected One Atom

254

Projected Band-Structure for Each Element

255

Sum of Projected Band-Structure for Selected Atoms

256

Projected Band-Structure by Element-Weights

257

Sum of Projected Band for Selected Atoms and Orbitals

26

Fermi-Surface

261

Generate KPOINTS File for Fermi-Surface Calculation

262

Fermi-Surface with XcrySDen format

263

Fermi-Surface with FermiSurfer format

264

Projected Fermi-Surface with FermiSurfer format

265

Sum of Projected Fermi-Surface for Selected Atoms & Orbitals

266

Fermi-Surface for 2D Materials

267

Projected Fermi-Surface for 2D Materials

28

Band-Structure Unfolding

281

Generate KPOINTS File for Band-Unfolding Calculation

282

Effective Band Structure (EBS)

283

Orbital-Projected EBS for Selected Atoms

284

Orbital-Projected EBS for Each Element

285

Sum of Orbital-Projected EBS for Selected Atoms & Orbitals

31

Charge-Density Analysis

310

2D Slice of Charge Density

311

Charge Density

312

Spin Density

313

Spin-Up & Spin-down Density

314

Charge-Density Difference

315

2D Linear-Average Charge Density

316

1D Planar-Average Charge Density

317

1D Macroscopic-Average Charge Density

318

1D Charge Density Along Specified Path

320

Build Supercell of Charge Density by Transformation Matrix

325

Scanning Tunneling Microscope (STM) Simulation

328

Export CHGCAR/PARCHG to XcrySDen .xsf format

329

Export CHGCAR/PARCHG to Gaussian .cube format

42

Potential Analysis

420

2D Slice of Potential

422

2D Linear-Average Potential

425

1D Potential Along Specified Path

426

1D Planar-Average Potential

427

1D Macroscopic-Average Potential

428

Export LOCPOT/ELFCAR to XcrySDen .xsf format

429

Export LOCPOT/ELFCAR to Gaussian .cube format

430

Build Supercell of Potential by Transformation Matrix

51

Wave-Function Analysis

511

Wave-Function in Real-Space with CHGCAR format

512

Wave-Function in Real-Space with Cube format

513

Wave-Function Parity (experimental)

515

Wave-Function Squared in Real-Space with CHGCAR format

516

Wave-Function Squared in Real-Space with Cube format

62

Magnetic Properties

621

Magnetic Anisotropy Energy

65

Spin-Texture

651

Generate KPOINTS File for Spin-Texture

652

Spin-Texture of Specified Band for 2D Material (SOC ONLY)

653

Spin-Texture of Specified Band for bulk Material (SOC ONLY)

68

Transport Properties

681

Generate KPOINTS File for Transport Calculation

682

Transport Properties Based on Boltzmann Theory

71

Optical Properties

710

Linear Optical Spectrums for Two-Dimensional Semiconductors

711

Linear Optical Spectrums for Bulk Semiconductors

713

Transition Dipole Moment from WAVECAR file

714

Dipole Moment Elements from WAVEDER file

716

Total Joint Density of States

717

Partial Joint Density of States

719

Spectroscopic Limited Maximum Efficiency

72

Molecular-Dynamics Kit

721

Mean Squared Displacement

722

Mean Squared Displacement Using FFT (Recommend)

723

Diffusion Coefficient & Ion Mobility from MSD.dat File

725

Pair Correlation Function from PCDAT File

726

Radial Distribution Function of Selected Elements

727

Velocity Autocorrelation Function

728

Vibrational DOS from Velocity Autocorrelation Function

730

Bond Length Distribution of Selected Elements

731

Bond Angle Distribution of Selected Elements

736

MD Trajectories of Selected Atoms with POSCAR Format

737

MD Trajectories of Selected Atoms with PDB Format

78

VASP2other Interface

781

VASP2BoltzTraP Interface

788

Normalized Trace of Interatomic Force Constant Tensors

789

Sort Phonon Band Structure for Phononpy

91

Semiconductor Kit

911

Band-Gap

912

Eeffective-Mass of Carrier (experimental)

913

Eeffective-Mass of HOMO & LUMO Bands [ISPIN=1 ONLY]

914

Angular-Dependent Effective-Mass and Fermi-Velocity

917

Fermi Velocity

92

2D-Material Kit

920

Move Atomic-Layer to the bottom in z direction

921

Center Atomic-Layer in z direction

922

Resize Vacuum Thickness

923

Standardize 2D Crystal Cell

926

Stacking-dependent Potential Energy Surface

927

Band Edges Referenced to Vacuum Level for 2D Structure

929

Summary for Relaxed 2D Structure

If you use the VASPKIT code, please remember to cite it.

  1. Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, VASPKIT: A User-Friendly Interface Facilitating High-Throughput Computing and Analysis Using VASP Code, Computer Physics Communications 267, 108033, (2021), https://doi.org/10.1016/j.cpc.2021.108033