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About gpaw-tools

gpaw-tools is a tool developed by the Gazi University Low-Dimensional Materials & Systems Research Laboratory members Prof. Dr. Sefer Bora Lisesivdin and Prof. Dr. Beyza Sarikavak-Lisesivdin for conducting Density Functional Theory (DFT) calculations. The Low-Dimensional Materials & Systems Laboratory conducts both experimental and computational studies, and prior to 2020, had been using the DFT tool ATK (later named QuantumATK) for its research on low-dimensional structures.

However, due to licensing issues with the Europractice program at Gazi University, Prof. Lisesivdin, and Prof. Sarikavak-Lisesivdin began searching for a new DFT tool at the beginning of 2020. After careful consideration, they decided to use ASE and GPAW because they could be integrated and were flexible to work with Python. ASE is a powerful software. GPAW and its various modes such as PW, FD, LCAO, and Exact-exchange, provide significant flexibility. Additionally, using ASE+ASAP+OpenKIM interatomic potentials for geometry pre-optimization is very similar to the desired features of their previous workflows.

One of the important considerations for Prof. Lisesivdin, and Prof. Sarikavak-Lisesivdin when choosing a DFT tool was the ease of use. While ASE and GPAW are powerful, they do require knowledge of Python. Therefore, the gpaw-tools project was started to create a user interface for ASE and GPAW, making it more accessible for users who are not proficient in Python but still want to conduct materials research.

The gpaw-tools project is still in its early stages and Prof. Lisesivdin and Prof. Sarikavak-Lisesivdin hope to continue to improve and expand the capabilities of the tool. They welcome feedback and contributions from the community and encourage users to use/extend the software and create issues and requests on the Github page.

Thank you for choosing gpaw-tools for your DFT and/or MD calculations!