VASPLAB
Functions for integrating data from the Vienna Ab initio Simulation Package (VASP) into MATLAB.
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.
Comments and Ratings (4)
Updates
| 1.1 | * Several bugfixes.
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Inspired by: Hermite cubic interpolating polynomial with specified derivatives
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liwen zhang (view profile)
Natalya Sheremetyeva (view profile)
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);
indtead of
banana = @(x)sum((murnaghan_eose(V,x)-E).^2);
Boian Alexandrov (view profile)
A short tutorial would be very wellcome!
Todd Karin (view profile)