[QE-users] QE-TDDFT TDDFT calculation of absorption spectrum problems

[Kazume NISHIDATE]

> 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.





西館数芽
Kazume NISHIDATE Ph.D

Department of Systems Innovation Engineering,
Graduate School of Science and Engineering, Iwate University
4-3-5 Ueda, Morioka, Iwate, 020-8551 JAPAN
Phone:+81-19-621-6391
kazume.nishidate at gmail.com, nisidate at iwate-u.ac.jp
https://sites.google.com/site/nisidatelab/