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.
Max Radin (2020). VASPLAB (https://www.mathworks.com/matlabcentral/fileexchange/36836-vasplab), MATLAB Central File Exchange. Retrieved .
Could someone please provide the way to plot the pdos after using import_doscar?? I use [e, td, ef, pd]=import_doscar('DOSCAR') to load the DOSCAR file from a VASP calculation, and then my pd matrix is 2000x9x12 ...I am not sure how to plot that to show each partial density of state. Thanks in advance for anyone's help.
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.