Features¶
Current functions¶
Generate KPOINTS, POTCAR and INCAR for a given POSCAR file;
Elastic-constants of 2D and bulk materials using stress-strain or energy-strain methods;
Equation-of-state fitting;
Suggested k-paths for a given crystal structure;
Optical adsorption coefficient of 2D and bulk materials;
Band structure unfolding;
Fermi surface;
Density-of-states and band-structure;
Charge/spin density, Charge density difference;
Vacuum level and work function;
Wave-function analysis;
Molecular-dynamics analysis;
Effective mass of carrier;
Spin texture;
Density of states in real space;
Symmetry finding and operations;
3D band structures;
Magnetocrystalline anisotropy energy;
Currently, only VASP raw data are fully supported.
Future functions¶
Fermi surface unfolding;
Wannier90 interface;