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<div class="elementToProof"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Dear Abdul,</span></div>
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<div class="elementToProof"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">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/" id="LPlnk255548">https://pypi.org/project/minushalf/</a></span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
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<div class="elementToProof"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">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" id="LPlnk693777">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.</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div class="elementToProof"><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Feel free to contact us for further details.</span></div>
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</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Best regards,</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);"><br>
</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Gusthavo Brizolla, PhD Candidate</span></div>
<div><span style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">Aeronautics Institute of Technology - ITA - Brazil</span></div>
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<div id="divRplyFwdMsg" dir="ltr"><span style="font-family: Calibri, sans-serif; font-size: 11pt; color: rgb(0, 0, 0);"><b>De:</b> users <users-bounces@lists.quantum-espresso.org> em nome de Abdul Muhaymin via users <users@lists.quantum-espresso.org><br>
<b>Enviado:</b> terça-feira, 26 de dezembro de 2023 13:35<br>
<b>Para:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Assunto:</b> [QE-users] DFT-1/2 calculation using QE</span>
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<div><span style="font-size: 11pt;">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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