Dear all, Didn't see a forum for TDDFPT so I can only ask my question here at PWSCF forum.
A couple of threads in April 2011 mentioned that TDDFPT worked only for Gamma point. That's the case with earlier version of Quantum Espresso. Just wondering if the k-points algorithm has been implemented in the TDDFPT that is interfaced with the latest Quantum Espresso 5.0? The lr_readin.f90 shows a comment that "K-points implemented but still unsupported (use at your own risk!)". However, if k-point is used, the calculation stops right away with an iosys error message: k-point algorithm is not tested yet. I would like to calculate UV-vis for an extended system. Any suggestions? Thanks a lot. Regards, Jingsong ------------------------- Jingsong Huang Oak Ridge National Laboratory CNMS, Bldg. 8610 Oak Ridge, TN 37831-6493 (865)576-3991 (O); 574-1753 (F) -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20120605/3736bc33/attachment.htm
