DOSes are quite sensitive to the details of the calculation: k-point
grid, broadening or tetrahedron method used, number of bands, etc.. If
it is possible to do that, can you compare the DOS with no GW from Yambo
with the DOS from QE? Apart from a factor, of course. QE plot DOSes in
units of states/eV. Not sure what Yambo does.
Paolo
On 1/7/25 08:27, Zimmi Singh wrote:
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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worldwide who are victims of terrorism, military aggression, and indiscriminate
warfare.
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--
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine Italy, +39-0432-558216
_______________________________________________________________________________
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 [email protected]
https://lists.quantum-espresso.org/mailman/listinfo/users
