[QE-users] Difference in DOS intensity in QE and Yambo

[Chang, Xin]

Hello Zimmi,

  Nice to meet you. The trend of your two calculations seems to be reasonable. Because the G0W0 corrects the band gap with the quasi-particle approach. If the parameters in your G0W0 calculation are reasonable (after convergence test), the conduction band is elevated to a higher energy level by quasi-particle correction. Please feel free to let me know if you still have any questions. Best regards,
Xin

________________________________
发件人: users <users-bounces at lists.quantum-espresso.org> 代表 Zimmi Singh <singh.60 at kgpian.iitkgp.ac.in>
发送时间: 2025年1月7日 1:27
收件人: Quantum ESPRESSO users Forum <users at lists.quantum-espresso.org>
主题: [QE-users] Difference in DOS intensity in QE and Yambo

Dear Developers and Community,

I am plotting the density of states (DOS) using Density Functional Theory (DFT) and the G0W0 method with the YAMBO code. However, I am observing significant differences in the DOS intensity values. It appears to me that both Quantum ESPRESSO (QE) and YAMBO do not normalize the DOS values over the volume (unit: states/eV), so I would expect them to be similar, with only minor shifts due to the increased band gap in the G0W0 results. However, as shown in the attached picture, the DOS values differ considerably by two orders of magnitude.

I would greatly appreciate any suggestions or insights regarding other factors that might cause this significant mismatch in DOS intensity.

[dos.jpg]

--
Best Regards
Zimmi Singh
Research_Scholar
Department of Metallurgical and Materials Engineering
Indian Institute of Technology, Kharagpur
Kharagpur, India

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