;premsen1...@gmail.com>
Sent: Sunday, January 29, 2017 11:58 AM
To: pw_forum@pwscf.org
Subject: Re: [Pw_forum] Learning TDDFT calculation in Atomic label (CH4
molecule) using turbo_lanczos.x and turbo_davidson.x
Dear Dr. Iurii Timrov,
Thanks again for your valuable reply.
Dear Dr. Iurii Timrov,
Thanks again for your valuable reply.
I knew, how to check the convergence using both the codes but to cross
verify myself, I asked you the question. Now I get the same absorption
spectra for CH4 molecule using both the code (turbo_lanczos.x &
(EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
CH-1015 Lausanne, Switzerland
From: pw_forum-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of prem
sen <premsen1...@gmail.com>
Sent: Tuesday, January 24, 2017 11:53 AM
To: pw_forum@pwscf
Dear Dr. Iurii Timrov,
Thanks for the reply.
"The two codes (Lanczos and Davidson) must give you the same absorption
spectrum (when both are converged)."
How to check the convergence for both the codes ??
I was checking the optical absorption spectra for CH4 molecule
Dear Prem,
Please do not forget to write your affiliation.
> Dear All,
> I am a new user of QE and interested to calculate the optical absorption
> spectra in atomic level using > TDDFT code. I have checked the ecut &
> ecutfock convergence and also relaxed the structure. I can understand
Dear All,
I am a new user of QE and interested to calculate the optical
absorption spectra in atomic level using TDDFT code. I have checked the
ecut & ecutfock convergence and also relaxed the structure. I can
understand so far what is going on. But when I am running turbo_lanczos.x
