[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Iurii Timrov]

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 <users-bounces at lists.quantum-espresso.org> on behalf of 马雨薇 <mayw2023 at lzu.edu.cn>
Sent: Wednesday, October 11, 2023 3:19:12 PM
To: users at lists.quantum-espresso.org
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.
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