Hello Sir,
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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