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
[email protected]
Links:
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[1] http://www.max-centre.eu
_______________________________________________
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
