VaspGibbs
A simple way to get Gibbs free energy from Vasp calculations
Installation
pip install
coming soon. For now copy vasp_gibbs
to you working directory or add this folder to your PATH
:
git clone https://github.com/ftherrien/VaspGibbs.git
echo "export PATH=$PATH:$PWD/VaspGibbs" >> $HOME/.bashrc
source $HOME/.bashrc
Usage
In a folder with a finished vasp calculation, run
vasp_gibbs
vasp_gibbs
will rerun vasp to get vibration modes and output the gibbs free energy of your system.
Use -o
(only) or -t
(top) to specify a set of atoms for which to calculate vibration modes. Examples:
-o C O
would only compute vibration modes associated with C and O keeping all other atoms fixed.-o 1 3 6
would compute vibration modes associated with the first, third and sixth atoms in the POSCAR keeping all other atoms fixed.-t 10
would compute vibration modes associated with the first 10 atoms starting from the top of the unit cell along the c axis.
This can be useful when computing free energy differences between systems where one part of the system does not change, e.g. adsorption free energies.
To run vasp in parallel call:
vasp_gibbs -n [number of proc] -m [mpi executable] -v [vasp executable]
By default srun
and `vasp_std are used.
Under development
Currently working on reading the OUTCAR and computing gibbs free energy corrections. The features stated above should already work.