Slide Topological Materials 3D Crystal Structure 2D Crystal Structure Elastic Tensor Analysis Slide Goldschmidt Tolerance Factor Hardness Calculation Bilbao Crystallographic Server Aflow Lab Database and Utilities

Slide Learn VASP with videos and slides VASP is a code performing density functional theory (DFT) calculations. A VASP calculation requires no less than four input files: INCAR, POSCAR, POTCAR, and KPOINTS. This section offers tutorials teaching how to use VASP, trying to cover basic usage for students, as well as advanced usage for trained scientists. The tutorials are meant to be practical and easy to follow step-by-step, however they do not always give a thorough description of all options or modes used. INCAR a file named INCAR that contains the parameters for the calculation (type of calculation, cut-offs, etc.); Simple Link trending_flat POSCAR a file named POSCAR that contains the cell vectors and atom positions. Download trending_flat KPOINTS The KPOINTS file is used to specify the Bloch vectors (k-points) that will be used to sample the Brillouin zone in your calculation. Simple Link trending_flat POTCAR a file named POTCAR containing the pseudopotential information; Download trending_flat

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Slide 2D & 3D Band Structure Besides the line-mode K-path, VASPKIT can also generate K-path with uniformed spacing between K points in units of 2𝜋*Å-1, which can be used for hybrid functional band structure calculations. Such KPOINTS file contains two parts. First part is same as the self-consistent calculation with symmetry weighted K-points in Irreducilbe Brillouin Zone. And Second part is the 0-weighted K-points alone the k-path. To generate this KPOINTS file: Pre-process Band Structure

Slide Free Utilities The following are a set of programs to perform common tasks to help with VASP calculations, and particularly with transition state finding. Goldschmidt Tolerance Factor Goldschmidt's tolerance factor is a dimensionless number that measures the stability and distortion of crystal structures. IR Raman & Hyper-Raman Modes The program calculates the symmetry adapted modes for Γ point and classifies them in IR, Raman and Hyper-Raman active modes. VASPKIT aims at providing a powerful and user-friendly interface to perform high throughput analysis of various material properties from the raw calculated data using the widely-used VASP code. Aflow Aflow-ML Universal fragment descriptors for predicting properties of inorganic crystals Alloy Theoretic Automated Toolkit ATAT - A software toolkit for modeling coupled configurational and vibrational disorder in alloy systems

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