Dear Andreas,
It is not possible to relax atomic coordinates in excited state with the TDDFPT package. Best regards, Iurii -- 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-boun...@pwscf.org <pw_forum-boun...@pwscf.org> on behalf of Andreas Röckert <andreas.rockert.7...@student.uu.se> Sent: Wednesday, December 21, 2016 8:24 PM To: pw_forum@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? Thanks Andreas Chemistry department Uppsala university
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