[Pw_forum] Relaxation of coordinates in TDDFT

Timrov Iurii iurii.timrov at epfl.ch
Thu Dec 22 09:43:40 CET 2016

Dear Andreas,

It is not possible to relax atomic coordinates in excited state with the TDDFPT package.

Best regards,


Dr. Iurii Timrov
Postdoctoral Researcher
Swiss Federal Institute of Technology Lausanne (EPFL)
Laboratory of Theory and Simulation of Materials (THEOS)
CH-1015 Lausanne, Switzerland

From: pw_forum-bounces at pwscf.org <pw_forum-bounces at pwscf.org> on behalf of Andreas Röckert <Andreas.Rockert.7205 at student.uu.se>
Sent: Wednesday, December 21, 2016 8:24 PM
To: pw_forum at pwscf.org
Subject: [Pw_forum] Relaxation of coordinates in TDDFT

Hi All,

I have used TDDFT in Quantum espresso to estimate the charge density response, however i need to relax my atomic coordinates in excited state (i.e in the presence of time dependent fields).
I was wondering if TDDFPT or any other package of Quantum espresso is able to do that?
Do you have any suggestions for me?


Chemistry department
Uppsala university
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