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

[Md. Jahid Hasan Sagor]

Hi,

I think you should share your simulation details (input etc.) to get
someone's valuable comment here.

Best
Md J Hasan
PhD student
University of Maine

On Sun, Jan 19, 2025, 9:11 AM Zimmi Singh <singh.60 at kgpian.iitkgp.ac.in>
wrote:

> Dear Prof. Paolo and Dr. Chang,
> Thank you, I appreciate your reply.
>
> We recently reached out to the YAMBO developers and learned that the
> density of states (DOS) is calculated in units of (states/Ha). Accordingly,
> we have replotted the DOS using Quantum ESPRESSO (QE) and YAMBO without
> applying any quasiparticle (QP) corrections, converting the units to states
> per electron volt (states/eV).
>
> The DOS plot generated without QP corrections is expected to be consistent
> with the results obtained from density functional theory (DFT) in QE.
> However, I have observed a notable discrepancy in the DOS intensity, as
> illustrated in the attached plot.
> I would appreciate your insights into the possible causes of this
> difference and any suggestions you might have to address or mitigate this
> issue.
>
> [image: Screenshot 2025-01-19 190142.jpg]
>
>
>
>
> On Wed, Jan 8, 2025 at 1:25 PM Chang, Xin <xin.chang at austin.utexas.edu>
> wrote:
>
>> 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.
>>
>> [image: dos.jpg]
>>
>> --
>> *Best Regards*
>> Zimmi Singh
>>
>> *Research_Scholar *
>>
>>
>> *Department of Metallurgical and Materials Engineering Indian Institute
>> of Technology, Kharagpur Kharagpur, India*
>>
>>
>> _______________________________________________________________________________
>> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
>> worldwide who are victims of terrorism, military aggression, and
>> indiscriminate warfare.
>>
>> --------------------------------------------------------------------------------
>> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
>> users mailing list users at lists.quantum-espresso.org
>> https://lists.quantum-espresso.org/mailman/listinfo/users
>>
>
>
> --
> *Best Regards*
> Zimmi Singh
>
> *Research_Scholar *
>
>
> *Department of Metallurgical and Materials Engineering Indian Institute of
> Technology, Kharagpur Kharagpur, India*
>
>
> _______________________________________________________________________________
> The Quantum ESPRESSO Foundation stands in solidarity with all civilians
> worldwide who are victims of terrorism, military aggression, and
> indiscriminate warfare.
>
> --------------------------------------------------------------------------------
> Quantum ESPRESSO is supported by MaX (www.max-centre.eu)
> users mailing list users at lists.quantum-espresso.org
> https://lists.quantum-espresso.org/mailman/listinfo/users
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