Hi Simon, The automation of the method is still a work in progress on Quantum ESPRESSO. However, I have some slides showing how to use the method step by step. I'll send to you.
Best, Gusthavo ________________________________ De: users <[email protected]> em nome de Simon Imanuel Rombauer <[email protected]> Enviado: quinta-feira, 28 de dezembro de 2023 10:32 Para: Quantum ESPRESSO users Forum <[email protected]> Assunto: Re: [QE-users] DFT-1/2 calculation using QE Dear Gusthavo, I am currently trying to calculate accurate band-structures of SrTiO3/ABO3 (mostly A=La, B=V) hetero-structures using QE, however DFT+U and DFT+DMFT need a lot of computational resources for larger unit cells. I just read a little about DFT-1/2 from your groups papers and it seems very promising to give it a try, I would appreciate more info on your first implementation of the minushalf code with QE support. muito obrigado e um feliz ano novo, Simon Rombauer Experimentalphysik IV University Augsburg Germany Am Mittwoch, Dezember 27, 2023 17:05 CET, schrieb Gusthavo Miranda <[email protected]>: > 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<http://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<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
