VASPLAB provides functions that allow data from the Vienna Ab initio Simulation Package (VASP) to be integrated into MATLAB.
- Import CHGCAR, DOSCAR, EIGENVAL, LOCPOT, OSZICAR, OUTCAR, POSCAR/CONTCAR, and vasprun.xml files.
- Export POSCAR/CONTCAR and DF3 files.
- Some tools for setting up and post-processing calculations. Includes routines to fit NEB energies using forces, and to interpolate a chain of images between POSCAR files.
Very useful package, thank you!
There is a typo in the function fit_murnaghan_eos which leads to an error message.
It should be
banana = @(x)sum((murnaghan_eos(V,x)-E).^2);
banana = @(x)sum((murnaghan_eose(V,x)-E).^2);
A short tutorial would be very wellcome!
* Several bugfixes.