El 2023-10-11 10:31, 马雨薇 escribió:
Dear Sir,
Thank you very much for your patience in answering my questions.
I don't know how to create a pseudopotential with a hole in the core.
Do you still have the input file when you used the TDDFT module to
solve the absorption spectrum of metal Al? Coul
Hi, Yuwei Ma
no mention?
It's okay it may be you way but I just wanted say that ...
> 2023/10/11 22:31、马雨薇 のメール:
>
> Dear Sir,
> Thank you very much for your patience in answering my questions.
> I don't know how to create a pseudopotential with a hole in the core. Do you
> still have the in
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 Sir,
Thank you very much for your patience in answering my questions.
I don't know how to create a pseudopotential with a hole in the core. Do you
still have the input file when you used the TDDFT module to solve the
absorption spectrum of metal Al? Could you show me? Thank you very much
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
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 th
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
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 t
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