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
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
stitute of Technology Lausanne (EPFL)
CH-1015 Lausanne, Switzerland
+41 21 69 34 881
http://people.epfl.ch/265334
From: users on behalf of 马雨薇
Sent: Wednesday, October 11, 2023 3:01:07 PM
To: users@lists.quantum-espresso.org
Subject: [QE-users] QE-TDDFT TDDFT calc
Dear Iurii,
Thank you very much for your reply.
If the metal system is optimized first (vc-relax), then scf, lanczos.x and
spectrum.x. The absorption spectrum calculated at this point is not the
absorption spectrum of the metal, right? Because the metal has relaxed into a
nonmetallic state.
> 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 guess the system relaxed to a non-metallic state.
It may be suggesting the importance of structural relaxation.
西館数
users on behalf of 马雨薇
Sent: Wednesday, October 11, 2023 2:28:43 PM
To: users@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 ab
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 t
