Dear Yuwei,
This is very basic. I recommend you to check this QE school: https://www.youtube.com/watch?v=_AfmMHnwDew One way how to do it is to plot the density of states and see whether there is band gap. 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 3:19:12 PM To: [email protected] Subject: [QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems Dear Iurii, Thank you very much for your patience in answering my questions. I have one last question. What are the signs from the vc-relax output file to check and verify that the system is relaxed to a non-metallic ground state? Could you please advise me again? Thank you very much. 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
