Simulation WaNos


The user-friendly DFT-VASP WaNo tool which enables you to easily perform Density Functional Theory calculations using the VASP code without extensive knowledge of VASP’s functionalities and specifications. This tool offers a variety of methods and only requires the POSCAR file as mandatory input, with all other VASP input files generated or loaded automatically. The common outputs include the OUTCAR, CONTCAR, CHGCAR, and POTCAR files and a lightweight, human-readable database in the yml extension, named vasp_results containing key information about the simulation. Have fun!


Let’s start exploring your materials’ properties with ease and precision! Welcome to the DFT-QE WaNo, which performs DFT calculations using the powerful and flexible Quantum Espresso code! Quantum Espresso is an open-source software package that can handle many systems, from small molecules to extended solids. It provides a wide range of exchange-correlation functionals. It can be used to perform various types of calculations, including ground state properties, electronic structure, and phonon calculations. With our WaNo, the pseudopotentials [SSSP Efficiency (version 1.1.2)] are automatically identified based on the chemical species specification. All input files are generated or loaded automatically after reading the geometry file in .cif format, making it easy for you to start.