Re: [QE-users] DFT-1/2 calculation using QE
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 em nome de Simon Imanuel Rombauer Enviado: quinta-feira, 28 de dezembro de 2023 10:32 Para: Quantum ESPRESSO users Forum 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 : > 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=Z6baO1UJ&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 em nome de Abdul > Muhaymin via users > Enviado: terça-feira, 26 de dezembro de 2023 13:35 > Para: users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] DFT-1/2 calculation using QE
Sorry, should be directed to Gusthavo directly, happy new year all. Am Donnerstag, Dezember 28, 2023 14:32 CET, schrieb "Simon Imanuel Rombauer" : > 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 > : > > > 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=Z6baO1UJ&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 em nome de Abdul > > Muhaymin via users > > Enviado: terça-feira, 26 de dezembro de 2023 13:35 > > Para: users@lists.quantum-espresso.org > > 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 users@lists.quantum-espresso.org > > 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 users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
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 : > 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=Z6baO1UJ&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 em nome de Abdul > Muhaymin via users > Enviado: terça-feira, 26 de dezembro de 2023 13:35 > Para: users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org > 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
Re: [QE-users] DFT-1/2 calculation using QE
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=Z6baO1UJ&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 em nome de Abdul Muhaymin via users Enviado: terça-feira, 26 de dezembro de 2023 13:35 Para: users@lists.quantum-espresso.org 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 users@lists.quantum-espresso.org 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 users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
[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) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users
