############################ vaspsscha 1.0
This is the first version of the python package for the treatment of VASP and SSCHA input/output, withi the aid of PHONOPY. A tutorial on C2 diamond will serve as a procedural guide, where a Machine Learning Force Field approach is adopted, as in:
https://arxiv.org/abs/2211.09616 https://arxiv.org/abs/2211.09616
Informatic resources:
SSCHA: http://sscha.eu/
PHONOPY: https://phonopy.github.io/phonopy/
VASP: https://www.vasp.at/wiki/index.php/The_VASP_Manual
The scripts are ready to use as they are. Wherever the package is installed, assign an alias to it in order to be able to call all the vaspsscha modules without referring to the installation path. To install the dependencies:
python setup.py install
Installing numpy may give problems, so it may be needed to install it by hand.
A step-by-step tutorial can be found in the "tutorial" folder (see README). The C2 diamond is taken as a test case.