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.
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