[QE-users] QE-TDDFT

[ivanpck-cetmic.unlp.edu.ar]

El 2023-10-11 06:05, 马雨薇 escribió:

> 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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Hello

I've worked with the xspectra and I've also had problems with metallic 
sistems. In my case I was working with Al, to solved the problem I added 
charge to the scf input, I mean one positive charge. I don't know If 
you're following the tutorial, but first you have to create a 
pseudopotential with a hole in the core, because of that the final 
system takes a positive charge. If that don't work for you pay attention 
to the number of absorbent species,there should only be one per 
calculation.

Finally if your problem remains I can recommend you a program who takes 
the relaxed structure form QE and simulates an absorption spectrum.

Best wishes!
Polcowñuk Ivan

Centro de Tecnología de recursos Minerales y Cerámica (CETMIC)
UNLP-CIC-CONICET, Argentina
ivanp at cetmic.unlp.edu.ar


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