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Hi Simon, </div>
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<br>
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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.</div>
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<br>
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Best,</div>
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<br>
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Gusthavo</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> em nome de Simon Imanuel Rombauer <simon.rombauer@student.uni-augsburg.de><br>
<b>Enviado:</b> quinta-feira, 28 de dezembro de 2023 10:32<br>
<b>Para:</b> Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org><br>
<b>Assunto:</b> Re: [QE-users] DFT-1/2 calculation using QE</font>
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<div class="PlainText">Dear Gusthavo,<br>
<br>
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.
<br>
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.<br>
<br>
muito obrigado e um feliz ano novo,<br>
Simon Rombauer<br>
Experimentalphysik IV<br>
University Augsburg<br>
Germany<br>
<br>
Am Mittwoch, Dezember 27, 2023 17:05 CET, schrieb Gusthavo Miranda <gusthavomsb@hotmail.com>:<br>
<br>
> Dear Abdul,<br>
> <br>
> 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: <a href="https://pypi.org/project/minushalf/">
https://pypi.org/project/minushalf/</a><br>
> <br>
> 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 (<a href="https://scholar.google.com/citations?user=Z6baO1UAAAAJ&hl=en&oi=ao">https://scholar.google.com/citations?user=Z6baO1UAAAAJ&hl=en&oi=ao</a>).
We have already implemented the method successfully in Quantum ESPRESSO and have some examples available.<br>
> <br>
> Feel free to contact us for further details.<br>
> <br>
> Best regards,<br>
> <br>
> Gusthavo Brizolla, PhD Candidate<br>
> Aeronautics Institute of Technology - ITA - Brazil<br>
> <br>
> ________________________________<br>
> De: users <users-bounces@lists.quantum-espresso.org> em nome de Abdul Muhaymin via users <users@lists.quantum-espresso.org><br>
> Enviado: terça-feira, 26 de dezembro de 2023 13:35<br>
> Para: users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
> Assunto: [QE-users] DFT-1/2 calculation using QE<br>
> <br>
> Hello everyone,<br>
> <br>
> I saw that DFT-1/2 method can improve electronic properties (with some<br>
> caveat) without increasing computational cost with respect to ordinary<br>
> DFT. For VASP, there are programs available that can prepare the POTCAR<br>
> for DFT-1/2 calculation. My question is does QE also have some program<br>
> to modify the pseduopotential to run a DFT-1/2 calculation? In general I<br>
> am interested on how to proceed with QE for DFT-1/2 calculation. I<br>
> haven't found any material on this such as hands-on tutorial/sections in<br>
> the QE schools. Any direction is greatly appreciated.<br>
> <br>
> Sincerely,<br>
> Abdul Muhaymin<br>
> Graduate student, Institute of Material Science and Nanotechnology,<br>
> Bilkent University.<br>
> <br>
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_______________________________________________<br>
The Quantum ESPRESSO community stands by the Ukrainian<br>
people and expresses its concerns about the devastating<br>
effects that the Russian military offensive has on their<br>
country and on the free and peaceful scientific, cultural,<br>
and economic cooperation amongst peoples<br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>
users mailing list users@lists.quantum-espresso.org<br>
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