Dear Abdul, I am reaching out to you as a member of Professor Lara Teles' research group, which developed the DFT-1/2 method. I wanted to share some exciting developments in our work, particularly in automating the process using DFT-1/2 for VASP. You can find more details about our progress on the project's PyPI page: https://pypi.org/project/minushalf/
Moreover, we are currently working on extending the automation to be compatible with Quantum ESPRESSO. If this aligns with your interests, I invite you to reach out to either myself or Professor Lara directly (https://scholar.google.com/citations?user=Z6baO1UAAAAJ&hl=en&oi=ao). We have already implemented the method successfully in Quantum ESPRESSO and have some examples available. Feel free to contact us for further details. Best regards, Gusthavo Brizolla, PhD Candidate Aeronautics Institute of Technology - ITA - Brazil ________________________________ De: users <[email protected]> em nome de Abdul Muhaymin via users <[email protected]> Enviado: terça-feira, 26 de dezembro de 2023 13:35 Para: [email protected] <[email protected]> Assunto: [QE-users] DFT-1/2 calculation using QE Hello everyone, I saw that DFT-1/2 method can improve electronic properties (with some caveat) without increasing computational cost with respect to ordinary DFT. For VASP, there are programs available that can prepare the POTCAR for DFT-1/2 calculation. My question is does QE also have some program to modify the pseduopotential to run a DFT-1/2 calculation? In general I am interested on how to proceed with QE for DFT-1/2 calculation. I haven't found any material on this such as hands-on tutorial/sections in the QE schools. Any direction is greatly appreciated. Sincerely, Abdul Muhaymin Graduate student, Institute of Material Science and Nanotechnology, Bilkent University. _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
