[Pw_forum] About the output of tddft
zhao-shuai at edu.life.kyutech.ac.jp
Wed Jul 30 09:27:24 CEST 2014
I followed the hands-on tutorial
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.
prefix = 'na2'
outdir = '/'
itermax = 1000
itermax0 = 1000
extrapolation = 'no'
omegmax = 5
delta_omeg = 0.001d0
omeg = 0.d0
ipol = 4
epsil = 0.002d0
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan
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