Dear Yuwei,
> If the metal system is optimized first (vc-relax), then scf, lanczos.x and > spectrum.x. The absorption spectrum calculated at this point is not the > absorption spectrum of the metal, right? Because the metal has relaxed into a > nonmetallic state. Is that right? You need to check your output files and verify whether the system relaxed to the non-metallic ground state. > If I want to use Quantum espresso to calculate the absorption spectrum of a > metal are there any other modules or methods? I am very much looking forward > to your reply. I guess you can try Yambo. It is interfaced with QE. But I am not aware whether the absorption spectroscopy within TDDFT in Yambo is implemented for metals. You can check. HTH Iurii -- Dr. Iurii TIMROV Senior Research Scientist Theory and Simulation of Materials (THEOS) Swiss Federal Institute of Technology Lausanne (EPFL) CH-1015 Lausanne, Switzerland +41 21 69 34 881 http://people.epfl.ch/265334 ________________________________ From: users <[email protected]> on behalf of 马雨薇 <[email protected]> Sent: Wednesday, October 11, 2023 3:01:07 PM To: [email protected] Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Dear Iurii, Thank you very much for your reply. If the metal system is optimized first (vc-relax), then scf, lanczos.x and spectrum.x. The absorption spectrum calculated at this point is not the absorption spectrum of the metal, right? Because the metal has relaxed into a nonmetallic state. Is that right? If I want to use Quantum espresso to calculate the absorption spectrum of a metal are there any other modules or methods? I am very much looking forward to your reply. Yours sincerely, Yuwei Ma. _______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu<http://www.max-centre.eu>) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
_______________________________________________ The Quantum ESPRESSO community stands by the Ukrainian people and expresses its concerns about the devastating effects that the Russian military offensive has on their country and on the free and peaceful scientific, cultural, and economic cooperation amongst peoples _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
