Dear Yuwei,
> But the system containing the metal suggests that the module does not extend > to the metal. Can the absorption spectrum of the metal be calculated by > Quantum Espresso? Absorption spectroscopy using TDDFPT in QE (turbo_lanczos.x and turbo_davidson.x) is not implemented for metallic ground states. 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 2:28:43 PM To: [email protected] Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Hello all, I am a first-year graduate student at Lanzhou University in China. I am writing to ask you about TDDFT calculation in QE. So I'm sorry for the trouble. When I calculate the system with only carbon atoms, I can start from the scf calculation, and then do the lanczos iteration, and the spectrum in the last step can be calculated normally. But the system containing the metal suggests that the module does not extend to the metal. Can the absorption spectrum of the metal be calculated by Quantum Espresso? However, I found that the system containing metal was optimized from vc-relax, and then scf, lanczos, spectrum, etc., could be calculated normally. What is the reason for this? I'm looking forward to your reply. Thank you in advance. Best wishes! 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
