Dear all, I followed the hands-on tutorial (http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Tddfpt_tutorial.pdf) to calculate the Na2 spectrum by TDDFT. Both of this tutorial and the CPC paper (the last sentence in the last but two paragraph in the 7th page) mentioned "the absorption coefficient can be found in the lines starting with */alpha/*" in the output file "/prefix/.plot". But in my calculated output file "na2.plot", I didn't find any line starting with /*alpha*/. My QE version is 5.1. I post my input file here.
for turbo_lanczos.x &lr_input restart=.false. restart_step=500 prefix='na2' outdir='/' / &lr_control itermax=1000 ipol=4 / for turbo_spectrum.x &lr_input prefix = 'na2' outdir = '/' itermax = 1000 itermax0 = 1000 extrapolation = 'no' omegmax = 5 delta_omeg = 0.001d0 omeg = 0.d0 ipol = 4 epsil = 0.002d0 / Many thanks. Best regards, Yusen -- Graduate student Graduate School of Life Science and Systems Engineering Kyushu Institute of Technology, Japan -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140730/3d9daeb4/attachment.html