毕业设计&课设-MATLAB函数用于处理来自维也纳从头算模拟包（VASP）的数据，并执行与….zip

# VASPLAB MATLAB functions for processing data from the [Vienna Ab initio Simulation Package (VASP)](https://www.vasp.at/) and performing other common tasks related to the atomistic modeling of solid-state systems. ## Installation To install VASPLAB, place the VASPLAB folder somewhere on your hard drive (such as in your MATLAB folder). Then, from MATLAB, open File->Set Path, and add the VASPLAB folder to your path. ## Usage Below is a summary of VASPLAB functions. For more details, see documentation in source code (or use the `help` command, e.g. `help import_poscar`). **atomic_radius(Z)** Get atomic radius of element. **chemsym2number(symbol)** Get the atomic number for a chemical symbol. **export_df3(filename,chg)** Export volumetric data as a DF3 file. **export_poscar(filename,geometry)** Export a geometry struct as a VASP POSCAR file. **fit_murnaghan_eos(V,E)** Fit to the Murnaghan equation of state. **hyperdistance(geometry1,geometry2)** Calculate hyperdistance between two geometry structures. **import_chgcar(filename)** Import a VASP CHGCAR file. **import_doscar(filename)** Import a VASP DOSCAR file. **import_eigenval(filename)** Import a VASP EIGENVAL file. **import_locpot(filename)** Import a VASP LOCPOT file. **import_oszicar(filename)** Import energies from a VASP OSZICAR file. **import_outcar(filename,param)** Import data from a VASP OUTCAR file. **import_poscar(filename)** Import a VASP POSCAR/CONTCAR file. **interpolate_poscar(filename1,filename2,N)** Interpolate a chain of images between two POSCAR files. **jmol_color(Z)** Get color assigned to an element. **kpath_length(k,A,mode)** Find the distance along a path in k-space. **murnaghan_eos(V,x)** Evaluate the Murnaghan equation of state. **neb_energies(directory)** Extract energies and hyperdistance from NEB calculation. **neb_spline(directory,N)** Fit energies and forces of a NEB calculation using a spline. **num_images()** Determine number of images used in a NEB calculation. **number2chemsym(Z)** Get the chemical symbol for an atomic number. **permute_coords(geometry1,geometry2)** Permute ions in a geometry to match another geometry. **plot_neb_spline(directory)** Plot the energy along a NEB path. **reciprocal_lattice(A)** Find the reciprocal lattice. **strain_tensor_to_order_params(E)** Convert a strain tensor to order parameters. **strain2deformation(E)** Construct a deformation tensor from a strain tensor. **supercell(geometry1,array)** Create a supercell by replicating a geometry. **vasp_xml(filename,param)** Import data from a vasprun.xml file.