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<div class="section" id="features">
<h1>Features<a class="headerlink" href="#features" title="Permalink to this heading">¶</a></h1>
<div class="section" id="comprehensive-list-of-supported-features">
<h2>Comprehensive List of Supported Features<a class="headerlink" href="#comprehensive-list-of-supported-features" title="Permalink to this heading">¶</a></h2>
<table class="docutils align-default">
<colgroup>
<col style="width: 10%" />
<col style="width: 90%" />
</colgroup>
<thead>
<tr class="row-odd"><th class="head"><p>Task-ID</p></th>
<th class="head"><p>Function</p></th>
</tr>
</thead>
<tbody>
<tr class="row-even"><td><p><strong>01</strong></p></td>
<td><p><strong>VASP Input-Files Generator</strong></p></td>
</tr>
<tr class="row-odd"><td><p>101</p></td>
<td><p>Customize INCAR File</p></td>
</tr>
<tr class="row-even"><td><p>102</p></td>
<td><p>Generate KPOINTS File for SCF Calculation</p></td>
</tr>
<tr class="row-odd"><td><p>103</p></td>
<td><p>Generate POTCAR File with Default Setting</p></td>
</tr>
<tr class="row-even"><td><p>104</p></td>
<td><p>Generate POTCAR File with User Specified Potential</p></td>
</tr>
<tr class="row-odd"><td><p>105</p></td>
<td><p>Generate POSCAR File from cif (no fractional occupations)</p></td>
</tr>
<tr class="row-even"><td><p>106</p></td>
<td><p>Generate POSCAR File from Material Studio xsd (retain fixes)</p></td>
</tr>
<tr class="row-odd"><td><p>107</p></td>
<td><p>Reformat POSCAR File in Specified Order of Elements</p></td>
</tr>
<tr class="row-even"><td><p>108</p></td>
<td><p>Successive Procedure to Generate VASP Files and Check</p></td>
</tr>
<tr class="row-odd"><td><p>109</p></td>
<td><p>Submit Job Queue</p></td>
</tr>
<tr class="row-even"><td><p><strong>02</strong></p></td>
<td><p><strong>Mechanical Properties</strong></p></td>
</tr>
<tr class="row-odd"><td><p>200</p></td>
<td><p>Elastic-Constants Using Stress-Strain Method</p></td>
</tr>
<tr class="row-even"><td><p>201</p></td>
<td><p>Elastic-Constants Using Energy-Strain Method</p></td>
</tr>
<tr class="row-odd"><td><p>202</p></td>
<td><p>Mechanical Properties from ELASTIC_TENSOR(_2D).in file</p></td>
</tr>
<tr class="row-even"><td><p>203</p></td>
<td><p>Elastic-Constants and Mechanical Properties from OUTCAR file</p></td>
</tr>
<tr class="row-odd"><td><p>204</p></td>
<td><p>Spatial-Dependent Mechanics from ELASTIC_TENSOR(_2D).in file</p></td>
</tr>
<tr class="row-even"><td><p>205</p></td>
<td><p>Equation-of-State Fitting</p></td>
</tr>
<tr class="row-odd"><td><p><strong>03</strong></p></td>
<td><p><strong>K-Path for Band-Structure</strong></p></td>
</tr>
<tr class="row-even"><td><p>301</p></td>
<td><p>1D Structure</p></td>
</tr>
<tr class="row-odd"><td><p>302</p></td>
<td><p>2D Structure</p></td>
</tr>
<tr class="row-even"><td><p>303</p></td>
<td><p>Bulk Structure</p></td>
</tr>
<tr class="row-odd"><td><p>304</p></td>
<td><p>K-Path for Wannier90 Code</p></td>
</tr>
<tr class="row-even"><td><p>305</p></td>
<td><p>K-Path for Phonopy Code</p></td>
</tr>
<tr class="row-odd"><td><p>306</p></td>
<td><p>K-Path for CP2K Code</p></td>
</tr>
<tr class="row-even"><td><p>309</p></td>
<td><p>Visualize K-Path in First Brillouin Zone</p></td>
</tr>
<tr class="row-odd"><td><p><strong>04</strong></p></td>
<td><p><strong>Structure Editor</strong></p></td>
</tr>
<tr class="row-even"><td><p>400</p></td>
<td><p>Redefine Lattice</p></td>
</tr>
<tr class="row-odd"><td><p>401</p></td>
<td><p>Build Supercell</p></td>
</tr>
<tr class="row-even"><td><p>402</p></td>
<td><p>Fix Selected Atoms</p></td>
</tr>
<tr class="row-odd"><td><p>403</p></td>
<td><p>Move Selected Atoms</p></td>
</tr>
<tr class="row-even"><td><p>404</p></td>
<td><p>Delete Selected Atoms</p></td>
</tr>
<tr class="row-odd"><td><p>405</p></td>
<td><p>Swap Axis of Lattice Vectors</p></td>
</tr>
<tr class="row-even"><td><p>406</p></td>
<td><p>Sort Atom Coordinates in Specified Direction</p></td>
</tr>
<tr class="row-odd"><td><p>407</p></td>
<td><p>Apply Random-Displacement on Selected Atoms</p></td>
</tr>
<tr class="row-even"><td><p>408</p></td>
<td><p>Rotate Selected Atoms about Specified Rotation Axis</p></td>
</tr>
<tr class="row-odd"><td><p>409</p></td>
<td><p>Add Atom in Specified Position</p></td>
</tr>
<tr class="row-even"><td><p>410</p></td>
<td><p>Substitute Selected Atoms</p></td>
</tr>
<tr class="row-odd"><td><p>411</p></td>
<td><p>Copy Selected Atoms from Another Structure File</p></td>
</tr>
<tr class="row-even"><td><p>412</p></td>
<td><p>Convert Between Fractional and Cartesian Coordinates</p></td>
</tr>
<tr class="row-odd"><td><p>416</p></td>
<td><p>Export CIF Format (<a href="#id1"><span class="problematic" id="id2">*</span></a>.cif)</p></td>
</tr>
<tr class="row-even"><td><p>417</p></td>
<td><p>Export PDB Format (<a href="#id3"><span class="problematic" id="id4">*</span></a>.pdb)</p></td>
</tr>
<tr class="row-odd"><td><p>418</p></td>
<td><p>Export XCrySDen Format (<a href="#id5"><span class="problematic" id="id6">*</span></a>.xsf)</p></td>
</tr>
<tr class="row-even"><td><p>419</p></td>
<td><p>Export XYZ Format (<a href="#id7"><span class="problematic" id="id8">*</span></a>.xyz)</p></td>
</tr>
<tr class="row-odd"><td><p><strong>05</strong></p></td>
<td><p><strong>Catalysis-ElectroChem Kit</strong></p></td>
</tr>
<tr class="row-even"><td><p>501</p></td>
<td><p>Thermal Corrections for Adsorbate</p></td>
</tr>
<tr class="row-odd"><td><p>502</p></td>
<td><p>Thermal Corrections for Gas</p></td>
</tr>
<tr class="row-even"><td><p>503</p></td>
<td><p>Band Center (experimental)</p></td>
</tr>
<tr class="row-odd"><td><p>504</p></td>
<td><p>Convert NEB-Path to PDB Format for Animation</p></td>
</tr>
<tr class="row-even"><td><p>505</p></td>
<td><p>Interpolate NEB Images Linearly</p></td>
</tr>
<tr class="row-odd"><td><p>507</p></td>
<td><p>Imaginary Frequencies Correction</p></td>
</tr>
<tr class="row-even"><td><p>508</p></td>
<td><p>Bader2PQR (Shown in VMD by atomic charge)</p></td>
</tr>
<tr class="row-odd"><td><p>509</p></td>
<td><p>Evaluate half life period for a first order reaction</p></td>
</tr>
<tr class="row-even"><td><p><strong>06</strong></p></td>
<td><p><strong>Symmetry Analysis</strong></p></td>
</tr>
<tr class="row-odd"><td><p>601</p></td>
<td><p>Find Symmetry of Crystal</p></td>
</tr>
<tr class="row-even"><td><p>602</p></td>
<td><p>Find Primitive Cell</p></td>
</tr>
<tr class="row-odd"><td><p>603</p></td>
<td><p>Find Standard Conventional Cell</p></td>
</tr>
<tr class="row-even"><td><p>604</p></td>
<td><p>Find Symmetrically Equivalent Atoms</p></td>
</tr>
<tr class="row-odd"><td><p>608</p></td>
<td><p>Find Symmetry of Relaxed-Structure</p></td>
</tr>
<tr class="row-even"><td><p>609</p></td>
<td><p>Find Symmetry of Molecule or Cluster</p></td>
</tr>
<tr class="row-odd"><td><p><strong>07</strong></p></td>
<td><p><strong>Materials Databases</strong></p></td>
</tr>
<tr class="row-even"><td><p>702</p></td>
<td><p>Computational 2D Monolayer Semiconductors</p></td>
</tr>
<tr class="row-odd"><td><p>705</p></td>
<td><p>Computational 2D Semiconductor Heterostructures</p></td>
</tr>
<tr class="row-even"><td><p><strong>08</strong></p></td>
<td><p><strong>Advanced Structure Models</strong></p></td>
</tr>
<tr class="row-odd"><td><p>800</p></td>
<td><p>Build Orthogonal Supercell</p></td>
</tr>
<tr class="row-even"><td><p>801</p></td>
<td><p>Build Vacuum Slab in Specified Direction</p></td>
</tr>
<tr class="row-odd"><td><p>802</p></td>
<td><p>Build Random Substitutional Alloy</p></td>
</tr>
<tr class="row-even"><td><p>803</p></td>
<td><p>Build Surface by Specified Miller Indices</p></td>
</tr>
<tr class="row-odd"><td><p>804</p></td>
<td><p>Build Heterostructure by Two Specified Slabs</p></td>
</tr>
<tr class="row-even"><td><p>808</p></td>
<td><p>Build Nanotube by Specified Orthogonal Slab</p></td>
</tr>
<tr class="row-odd"><td><p>821</p></td>
<td><p>Build Nonequivalent Vacancy Defects in Supercell Model</p></td>
</tr>
<tr class="row-even"><td><p>822</p></td>
<td><p>Build Nonequivalent Substitution Defects in Supercell Model</p></td>
</tr>
<tr class="row-odd"><td><p>825</p></td>
<td><p>Build Hexagonal Moire Superlattices</p></td>
</tr>
<tr class="row-even"><td><p>826</p></td>
<td><p>Build Nanorribon by Specified Chiral Vector</p></td>
</tr>
<tr class="row-odd"><td><p>827</p></td>
<td><p>Build Nanotube by Specified Chiral Vector</p></td>
</tr>
<tr class="row-even"><td><p><strong>11</strong></p></td>
<td><p><strong>Density-of-States</strong></p></td>
</tr>
<tr class="row-odd"><td><p>111</p></td>
<td><p>Total Density-of-States</p></td>
</tr>
<tr class="row-even"><td><p>112</p></td>
<td><p>Projected Density-of-States of Selected One Atom</p></td>
</tr>
<tr class="row-odd"><td><p>113</p></td>
<td><p>Projected Density-of-States of Each Element</p></td>
</tr>
<tr class="row-even"><td><p>114</p></td>
<td><p>Projected Density-of-States of Selected Atoms</p></td>
</tr>
<tr class="row-odd"><td><p>115</p></td>
<td><p>Projected Density-of-States of Selected Atoms and Orbitals</p></td>
</tr>
<tr class="row-even"><td><p>116</p></td>
<td><p>Local Density-of-States of Each Element</p></td>
</tr>
<tr class="row-odd"><td><p>117</p></td>
<td><p>Total Density-of-States from EIGENVAL File</p></td>
</tr>
<tr class="row-even"><td><p>118</p></td>
<td><p>Projected Density-of-States from EIGENVAL and PROCAR Files</p></td>
</tr>
<tr class="row-odd"><td><p>119</p></td>
<td><p>Projected Density-of-States of Specified K-Indexes</p></td>
</tr>
<tr class="row-even"><td><p>120</p></td>
<td><p>Projected Density-of-States of Specified Band-Indexes</p></td>
</tr>
<tr class="row-odd"><td><p>123</p></td>
<td><p>3D Spatially-Resolved DOS in Specified Energy Range</p></td>
</tr>
<tr class="row-even"><td><p>124</p></td>
<td><p>3D Spatially-Resolved Magnetic DOS in Specified Energy Range</p></td>
</tr>
<tr class="row-odd"><td><p>125</p></td>
<td><p>2D Plane-Averaged Spatially-Resolved DOS</p></td>
</tr>
<tr class="row-even"><td><p>126</p></td>
<td><p>2D Plane-Averaged Spatially-Resolved Magnetic DOS</p></td>
</tr>
<tr class="row-odd"><td><p><strong>21</strong></p></td>
<td><p><strong>Band-Structure</strong></p></td>
</tr>
<tr class="row-even"><td><p>211</p></td>
<td><p>Band-Structure</p></td>
</tr>
<tr class="row-odd"><td><p>212</p></td>
<td><p>Projected Band-Structure of Only-One-Selected Atom</p></td>
</tr>
<tr class="row-even"><td><p>213</p></td>
<td><p>Projected Band-Structure of Each Element</p></td>
</tr>
<tr class="row-odd"><td><p>214</p></td>
<td><p>Projected Band-Structure of Selected Atoms</p></td>
</tr>
<tr class="row-even"><td><p>215</p></td>
<td><p>Projected Band-Structure by Element-Weights</p></td>
</tr>
<tr class="row-odd"><td><p>216</p></td>
<td><p>The Sum of Projected Band for Selected Atoms and Orbitals</p></td>
</tr>
<tr class="row-even"><td><p><strong>23</strong></p></td>
<td><p><strong>3D Band-Structure</strong></p></td>
</tr>
<tr class="row-odd"><td><p>231</p></td>
<td><p>Generate KPOINTS File for 3D Band-Structure</p></td>
</tr>
<tr class="row-even"><td><p>232</p></td>
<td><p>3D Band-Structure for 2D Material</p></td>
</tr>
<tr class="row-odd"><td><p>233</p></td>
<td><p>3D Band-Structure of HOMO & LUMO Bands [ISPIN=1 ONLY]</p></td>
</tr>
<tr class="row-even"><td><p><strong>25</strong></p></td>
<td><p><strong>Hybrid-DFT Band-Structure</strong></p></td>
</tr>
<tr class="row-odd"><td><p>250</p></td>
<td><p>Generate KPOINTS Including Irreducible Kmesh and Band Edges</p></td>
</tr>
<tr class="row-even"><td><p>251</p></td>
<td><p>Generate KPOINTS for Hybrid Band-Structure Calculation</p></td>
</tr>
<tr class="row-odd"><td><p>252</p></td>
<td><p>Band-Structure for Hybrid-DFT Calculation</p></td>
</tr>
<tr class="row-even"><td><p>253</p></td>
<td><p>Projected Band-Structure for Selected One Atom</p></td>
</tr>
<tr class="row-odd"><td><p>254</p></td>
<td><p>Projected Band-Structure for Each Element</p></td>
</tr>
<tr class="row-even"><td><p>255</p></td>
<td><p>Sum of Projected Band-Structure for Selected Atoms</p></td>
</tr>
<tr class="row-odd"><td><p>256</p></td>
<td><p>Projected Band-Structure by Element-Weights</p></td>
</tr>
<tr class="row-even"><td><p>257</p></td>
<td><p>Sum of Projected Band for Selected Atoms and Orbitals</p></td>
</tr>
<tr class="row-odd"><td><p><strong>26</strong></p></td>
<td><p><strong>Fermi-Surface</strong></p></td>
</tr>
<tr class="row-even"><td><p>261</p></td>
<td><p>Generate KPOINTS File for Fermi-Surface Calculation</p></td>
</tr>
<tr class="row-odd"><td><p>262</p></td>
<td><p>Fermi-Surface with XcrySDen format</p></td>
</tr>
<tr class="row-even"><td><p>263</p></td>
<td><p>Fermi-Surface with FermiSurfer format</p></td>
</tr>
<tr class="row-odd"><td><p>264</p></td>
<td><p>Projected Fermi-Surface with FermiSurfer format</p></td>
</tr>
<tr class="row-even"><td><p>265</p></td>
<td><p>Sum of Projected Fermi-Surface for Selected Atoms & Orbitals</p></td>
</tr>
<tr class="row-odd"><td><p>266</p></td>
<td><p>Fermi-Surface for 2D Materials</p></td>
</tr>
<tr class="row-even"><td><p>267</p></td>
<td><p>Projected Fermi-Surface for 2D Materials</p></td>
</tr>
<tr class="row-odd"><td><p><strong>28</strong></p></td>
<td><p><strong>Band-Structure Unfolding</strong></p></td>
</tr>
<tr class="row-even"><td><p>281</p></td>
<td><p>Generate KPOINTS File for Band-Unfolding Calculation</p></td>
</tr>
<tr class="row-odd"><td><p>282</p></td>
<td><p>Effective Band Structure (EBS)</p></td>
</tr>
<tr class="row-even"><td><p>283</p></td>
<td><p>Orbital-Projected EBS for Selected Atoms</p></td>
</tr>
<tr class="row-odd"><td><p>284</p></td>
<td><p>Orbital-Projected EBS for Each Element</p></td>
</tr>
<tr class="row-even"><td><p>285</p></td>
<td><p>Sum of Orbital-Projected EBS for Selected Atoms & Orbitals</p></td>
</tr>
<tr class="row-odd"><td><p><strong>31</strong></p></td>
<td><p><strong>Charge-Density Analysis</strong></p></td>
</tr>
<tr class="row-even"><td><p>310</p></td>
<td><p>2D Slice of Charge Density</p></td>
</tr>
<tr class="row-odd"><td><p>311</p></td>
<td><p>Charge Density</p></td>
</tr>
<tr class="row-even"><td><p>312</p></td>
<td><p>Spin Density</p></td>
</tr>
<tr class="row-odd"><td><p>313</p></td>
<td><p>Spin-Up & Spin-down Density</p></td>
</tr>
<tr class="row-even"><td><p>314</p></td>
<td><p>Charge-Density Difference</p></td>
</tr>
<tr class="row-odd"><td><p>315</p></td>
<td><p>2D Linear-Average Charge Density</p></td>
</tr>
<tr class="row-even"><td><p>316</p></td>
<td><p>1D Planar-Average Charge Density</p></td>
</tr>
<tr class="row-odd"><td><p>317</p></td>
<td><p>1D Macroscopic-Average Charge Density</p></td>
</tr>
<tr class="row-even"><td><p>318</p></td>
<td><p>1D Charge Density Along Specified Path</p></td>
</tr>
<tr class="row-odd"><td><p>320</p></td>
<td><p>Build Supercell of Charge Density by Transformation Matrix</p></td>
</tr>
<tr class="row-even"><td><p>325</p></td>
<td><p>Scanning Tunneling Microscope (STM) Simulation</p></td>
</tr>
<tr class="row-odd"><td><p>328</p></td>
<td><p>Export CHGCAR/PARCHG to XcrySDen .xsf format</p></td>
</tr>
<tr class="row-even"><td><p>329</p></td>
<td><p>Export CHGCAR/PARCHG to Gaussian .cube format</p></td>
</tr>
<tr class="row-odd"><td><p><strong>42</strong></p></td>
<td><p><strong>Potential Analysis</strong></p></td>
</tr>
<tr class="row-even"><td><p>420</p></td>
<td><p>2D Slice of Potential</p></td>
</tr>
<tr class="row-odd"><td><p>422</p></td>
<td><p>2D Linear-Average Potential</p></td>
</tr>
<tr class="row-even"><td><p>425</p></td>
<td><p>1D Potential Along Specified Path</p></td>
</tr>
<tr class="row-odd"><td><p>426</p></td>
<td><p>1D Planar-Average Potential</p></td>
</tr>
<tr class="row-even"><td><p>427</p></td>
<td><p>1D Macroscopic-Average Potential</p></td>
</tr>
<tr class="row-odd"><td><p>428</p></td>
<td><p>Export LOCPOT/ELFCAR to XcrySDen .xsf format</p></td>
</tr>
<tr class="row-even"><td><p>429</p></td>
<td><p>Export LOCPOT/ELFCAR to Gaussian .cube format</p></td>
</tr>
<tr class="row-odd"><td><p>430</p></td>
<td><p>Build Supercell of Potential by Transformation Matrix</p></td>
</tr>
<tr class="row-even"><td><p><strong>51</strong></p></td>
<td><p><strong>Wave-Function Analysis</strong></p></td>
</tr>
<tr class="row-odd"><td><p>511</p></td>
<td><p>Wave-Function in Real-Space with CHGCAR format</p></td>
</tr>
<tr class="row-even"><td><p>512</p></td>
<td><p>Wave-Function in Real-Space with Cube format</p></td>
</tr>
<tr class="row-odd"><td><p>513</p></td>
<td><p>Wave-Function Parity (experimental)</p></td>
</tr>
<tr class="row-even"><td><p>515</p></td>
<td><p>Wave-Function Squared in Real-Space with CHGCAR format</p></td>
</tr>
<tr class="row-odd"><td><p>516</p></td>
<td><p>Wave-Function Squared in Real-Space with Cube format</p></td>
</tr>
<tr class="row-even"><td><p><strong>62</strong></p></td>
<td><p><strong>Magnetic Properties</strong></p></td>
</tr>
<tr class="row-odd"><td><p>621</p></td>
<td><p>Magnetic Anisotropy Energy</p></td>
</tr>
<tr class="row-even"><td><p><strong>65</strong></p></td>
<td><p><strong>Spin-Texture</strong></p></td>
</tr>
<tr class="row-odd"><td><p>651</p></td>
<td><p>Generate KPOINTS File for Spin-Texture</p></td>
</tr>
<tr class="row-even"><td><p>652</p></td>
<td><p>Spin-Texture of Specified Band for 2D Material (SOC ONLY)</p></td>
</tr>
<tr class="row-odd"><td><p>653</p></td>
<td><p>Spin-Texture of Specified Band for bulk Material (SOC ONLY)</p></td>
</tr>
<tr class="row-even"><td><p><strong>68</strong></p></td>
<td><p><strong>Transport Properties</strong></p></td>
</tr>
<tr class="row-odd"><td><p>681</p></td>
<td><p>Generate KPOINTS File for Transport Calculation</p></td>
</tr>
<tr class="row-even"><td><p>682</p></td>
<td><p>Transport Properties Based on Boltzmann Theory</p></td>
</tr>
<tr class="row-odd"><td><p><strong>71</strong></p></td>
<td><p><strong>Optical Properties</strong></p></td>
</tr>
<tr class="row-even"><td><p>710</p></td>
<td><p>Linear Optical Spectrums for Two-Dimensional Semiconductors</p></td>
</tr>
<tr class="row-odd"><td><p>711</p></td>
<td><p>Linear Optical Spectrums for Bulk Semiconductors</p></td>
</tr>
<tr class="row-even"><td><p>713</p></td>
<td><p>Transition Dipole Moment from WAVECAR file</p></td>
</tr>
<tr class="row-odd"><td><p>714</p></td>
<td><p>Dipole Moment Elements from WAVEDER file</p></td>
</tr>
<tr class="row-even"><td><p>716</p></td>
<td><p>Total Joint Density of States</p></td>
</tr>
<tr class="row-odd"><td><p>717</p></td>
<td><p>Partial Joint Density of States</p></td>
</tr>
<tr class="row-even"><td><p>719</p></td>
<td><p>Spectroscopic Limited Maximum Efficiency</p></td>
</tr>
<tr class="row-odd"><td><p><strong>72</strong></p></td>
<td><p><strong>Molecular-Dynamics Kit</strong></p></td>
</tr>
<tr class="row-even"><td><p>721</p></td>
<td><p>Mean Squared Displacement</p></td>
</tr>
<tr class="row-odd"><td><p>722</p></td>
<td><p>Mean Squared Displacement Using FFT (Recommend)</p></td>
</tr>
<tr class="row-even"><td><p>723</p></td>
<td><p>Diffusion Coefficient & Ion Mobility from MSD.dat File</p></td>
</tr>
<tr class="row-odd"><td><p>725</p></td>
<td><p>Pair Correlation Function from PCDAT File</p></td>
</tr>
<tr class="row-even"><td><p>726</p></td>
<td><p>Radial Distribution Function of Selected Elements</p></td>
</tr>
<tr class="row-odd"><td><p>727</p></td>
<td><p>Velocity Autocorrelation Function</p></td>
</tr>
<tr class="row-even"><td><p>728</p></td>
<td><p>Vibrational DOS from Velocity Autocorrelation Function</p></td>
</tr>
<tr class="row-odd"><td><p>730</p></td>
<td><p>Bond Length Distribution of Selected Elements</p></td>
</tr>
<tr class="row-even"><td><p>731</p></td>
<td><p>Bond Angle Distribution of Selected Elements</p></td>
</tr>
<tr class="row-odd"><td><p>736</p></td>
<td><p>MD Trajectories of Selected Atoms with POSCAR Format</p></td>
</tr>
<tr class="row-even"><td><p>737</p></td>
<td><p>MD Trajectories of Selected Atoms with PDB Format</p></td>
</tr>
<tr class="row-odd"><td><p><strong>78</strong></p></td>
<td><p><strong>VASP2other Interface</strong></p></td>
</tr>
<tr class="row-even"><td><p>781</p></td>
<td><p>VASP2BoltzTraP Interface</p></td>
</tr>
<tr class="row-odd"><td><p>788</p></td>
<td><p>Normalized Trace of Interatomic Force Constant Tensors</p></td>
</tr>
<tr class="row-even"><td><p>789</p></td>
<td><p>Sort Phonon Band Structure for Phononpy</p></td>
</tr>
<tr class="row-odd"><td><p><strong>91</strong></p></td>
<td><p><strong>Semiconductor Kit</strong></p></td>
</tr>
<tr class="row-even"><td><p>911</p></td>
<td><p>Band-Gap</p></td>
</tr>
<tr class="row-odd"><td><p>912</p></td>
<td><p>Eeffective-Mass of Carrier (experimental)</p></td>
</tr>
<tr class="row-even"><td><p>913</p></td>
<td><p>Eeffective-Mass of HOMO & LUMO Bands [ISPIN=1 ONLY]</p></td>
</tr>
<tr class="row-odd"><td><p>914</p></td>
<td><p>Angular-Dependent Effective-Mass and Fermi-Velocity</p></td>
</tr>
<tr class="row-even"><td><p>917</p></td>
<td><p>Fermi Velocity</p></td>
</tr>
<tr class="row-odd"><td><p><strong>92</strong></p></td>
<td><p><strong>2D-Material Kit</strong></p></td>
</tr>
<tr class="row-even"><td><p>920</p></td>
<td><p>Move Atomic-Layer to the bottom in z direction</p></td>
</tr>
<tr class="row-odd"><td><p>921</p></td>
<td><p>Center Atomic-Layer in z direction</p></td>
</tr>
<tr class="row-even"><td><p>922</p></td>
<td><p>Resize Vacuum Thickness</p></td>
</tr>
<tr class="row-odd"><td><p>923</p></td>
<td><p>Standardize 2D Crystal Cell</p></td>
</tr>
<tr class="row-even"><td><p>926</p></td>
<td><p>Stacking-dependent Potential Energy Surface</p></td>
</tr>
<tr class="row-odd"><td><p>927</p></td>
<td><p>Band Edges Referenced to Vacuum Level for 2D Structure</p></td>
</tr>
<tr class="row-even"><td><p>929</p></td>
<td><p>Summary for Relaxed 2D Structure</p></td>
</tr>
</tbody>
</table>
<p><strong>If you use the VASPKIT code, please remember to cite it.</strong></p>
<ol class="upperalpha simple" start="22">
<li><p>Wang, N. Xu, J.-C. Liu, G. Tang, W.-T. Geng, <em>VASPKIT: A User-Friendly Interface Facilitating High-Throughput Computing and Analysis Using VASP Code</em>, <strong>Computer Physics Communications</strong> 267, 108033, (2021), <a class="reference external" href="https://doi.org/10.1016/j.cpc.2021.108033">https://doi.org/10.1016/j.cpc.2021.108033</a></p></li>
</ol>
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