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Search.setIndex({"docnames": ["acknowledgments", "atomkit", "changelog", "citations", "database", "features", "gallery", "index", "installation", "resouces", "tutorials", "vaspkitpro"], "filenames": ["acknowledgments.rst", "atomkit.rst", "changelog.rst", "citations.rst", "database.rst", "features.rst", "gallery.rst", "index.rst", "installation.rst", "resouces.rst", "tutorials.rst", "vaspkitpro.rst"], "titles": ["Acknowledgments", "ATOMKIT Code", "Release Notes", "Citations", "Materials Database", "Features", "Gallery", "Overview", "Installation", "Resources", "Tutorials", "VASPKIT Pro"], "terms": {"we": [0, 3, 4, 8, 10, 11], "other": [0, 2, 3, 7], "contributor": [0, 7, 8], "includ": [0, 1, 2, 4, 5, 8, 10], "xue": [0, 3, 7], "fei": [0, 7], "liu": [0, 2, 3, 5, 7, 8, 10], "peng": [0, 3, 7], "zhao": [0, 3, 7], "fu": [0, 3, 7], "zhang": [0, 3, 7], "tian": [0, 3, 7, 10], "wang": [0, 3, 5, 7, 8, 10], "dao": [0, 7], "xiong": [0, 3, 7], "wu": [0, 2, 3, 7], "qiang": [0, 7, 10], "li": [0, 3, 7, 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Band Structure": [[10, "example-graphene-3d-band-structure"]], "Density of States": [[10, "density-of-states"]], "Extract and output DOS and PDOS": [[10, "extract-and-output-dos-and-pdos"]], "Example: PDOS of CO adsorption on Ni(100) surface.": [[10, "example-pdos-of-co-adsorption-on-ni-100-surface"]], "d-band Center": [[10, "d-band-center"]], "Thermo Energy Correction": [[10, "thermo-energy-correction"]], "Gas Molecule Free Energy Correction": [[10, "gas-molecule-free-energy-correction"]], "Example: Thermo energy correction for O2 molecule:": [[10, "example-thermo-energy-correction-for-o2-molecule"]], "Adsorbed Molecular Free Energy Correction": [[10, "adsorbed-molecular-free-energy-correction"]], "Example: Thermo energy correction for adsorbed O on Au(111)": [[10, "example-thermo-energy-correction-for-adsorbed-o-on-au-111"]], "Mechanical Properties": [[10, "mechanical-properties"]], "Determine elastic constants based on energy-strain method": [[10, "determine-elastic-constants-based-on-energy-strain-method"]], "Optical Properties": [[10, "optical-properties"]], "Linear Optical Properties": [[10, "linear-optical-properties"]], "Transition Dipole Moment": [[10, "transition-dipole-moment"]], "Structure and Symmetry Tools": [[10, "structure-and-symmetry-tools"]], "Redefine Lattice": [[10, "redefine-lattice"]], "Build Supercell": [[10, "build-supercell"]], "Fix Atoms by Layers": [[10, "fix-atoms-by-layers"]], "Fix Atoms by Height": [[10, "fix-atoms-by-height"]], "Swap Axis of Lattice Vector": [[10, "swap-axis-of-lattice-vector"]], "Symmetry Tools": [[10, "symmetry-tools"]], "Potential related": [[10, "potential-related"]], "Planar Average Potential": [[10, "planar-average-potential"]], "Example, Work-function of Au(111) slab with five atomic layers.": [[10, "example-work-function-of-au-111-slab-with-five-atomic-layers"]], "Macroscopic Averaged Potential": [[10, "macroscopic-averaged-potential"]], "Density related": [[10, "density-related"]], "Charge Density and Spin Density": [[10, "charge-density-and-spin-density"]], "Charge Density Difference": [[10, "charge-density-difference"]], "Example: Charge density difference of two fragments": [[10, "example-charge-density-difference-of-two-fragments"]], "Example: Deformation charge density of CO": [[10, "example-deformation-charge-density-of-co"]], "Example: Charge density difference of InSe with electric field": [[10, "example-charge-density-difference-of-inse-with-electric-field"]], "WaveFunction Visualization in Real-Space": [[10, "wavefunction-visualization-in-real-space"]], "Example: WaveFunction of CO molecule": [[10, "example-wavefunction-of-co-molecule"]], "Example: WaveFunction of MoS2/WS2 Heterojuctions": [[10, "example-wavefunction-of-mos2-ws2-heterojuctions"]], "Fermi Surface": [[10, "fermi-surface"]], "Other Functions": [[10, "other-functions"]], "Molecular Dynamics process": [[10, "molecular-dynamics-process"]], "File Format Transfer": [[10, "file-format-transfer"]], "USER interface": [[10, "user-interface"]], "Restrictions and Usage Notes": [[10, "restrictions-and-usage-notes"]], "Cautionary Notes of VASP Wavefunctions": [[10, "cautionary-notes-of-vasp-wavefunctions"]], "Usage FAQs": [[10, "usage-faqs"]], "VASPKIT Pro": [[11, "vaspkit-pro"]], "Gallery": [[6, "gallery"]], "ATOMKIT Code": [[1, "atomkit-code"]], "Citations": [[3, "citations"]], "How to cite": [[3, "how-to-cite"]], "Cited publications": [[3, "cited-publications"]]}, "indexentries": {}})