Introduction¶
vasprun
is a python project used for quick analysis of VASP calculation solely from vasprun.xml
. It has the following features:
- band gap calculation
- dos plot (total dos / orbital partial dos / atomic partial dos)
- band structure plot (with color map enhancement)
- incar/potcar/poscar generation
- force analysys
- Kohn-Sham orbital eigenvalue analysys
- Infrared intensity analysis
- dielectric constants
- elastic constants (to add)
Version info¶
The current version is 1.0.4
at GitHub.
Expect updates upon request by Qiang Zhu at University of Nevada Las Vegas.
Installation and Setup¶
This code is written based on Python 3. Python 2.x won’t be supported
Dependencies¶
Required packages:
Installation¶
To install it, one can simply type pip install vasprun-xml
or make a copy of the source code, and then install it manually.
git clone https://github.com/qzhu2017/vasprun.git
cd vasprun
python setup.py install
This will install the module. The code can be used within Python via
import vasprun
print(vasprun.__version__)