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

[Iurii Timrov]

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 <users-bounces at lists.quantum-espresso.org> on behalf of 马雨薇 <mayw2023 at lzu.edu.cn>
Sent: Wednesday, October 11, 2023 2:28:43 PM
To: users at lists.quantum-espresso.org
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.
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