GUI for automatic creation of POTCAR for POSCAR and calculations energy cut-off (Ecut) and k-space sampling convergence in VASP. Video tutorial here: YouTube. GUI is based on collection of my previous VASP scripts: https://github.com/bracerino/VASP_scripts. Additional functions:
- Read OSZICAR to analyse the energy convergence during geometry optimization run
- Create automatically all input files (INCAR, KPOINTS, POTCAR, POSCAR) from uploaded structure in a set directory
- Create automatically all input files (INCAR, KPOINTS, POTCAR) in all subdirectories, each containing structure POSCAR file for a set main directory
- Create bash script that will first perform geometry optimization with IBRION=2 for a set number of ionic steps, and then it will switch to IBRION=1 to potentially find better energy minimum
- git clone https://github.com/bracerino/convergence-vasp-gui.git
- cd convergence-vasp-gui/
- python3 -m venv ven0_env
- source ven0_env/bin/activate
- pip install -r requirements.txt
- streamlit run app.py
Python 3.12.3
- streamlit==1.45.1
- pandas==2.2.3
- plotly==6.1.2
- py3Dmol==2.4.2
- pymatgen==2025.5.28
- psutil==7.0.0
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Permanently set PATH to your POTCAR folder. Upload POSCAR structure and POTCAR will be automatically created, which you can optionally download.
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Set parameters for energy cut-off (Ecut) and k-space sampling and run the convergence test. You can see in realtime the updated convergence plot after each step is finished. In the sidebar, do not forget to set the vasp command that will be run 'e.g. mpirun -np 4 vasp_std'.
