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Dear all,<br>
<br>
I followed the hands-on tutorial
(<a class="moz-txt-link-freetext" href="http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Tddfpt_tutorial.pdf">http://media.quantum-espresso.org/santa_barbara_2009_07/slides-exercices/Tddfpt_tutorial.pdf</a>)
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 <b><i>alpha</i></b>" in the output file "<i>prefix</i>.plot".<br>
But in my calculated output file "na2.plot", I didn't find any line
starting with <i><b>alpha</b></i>. My QE version is 5.1. I post my
input file here.<br>
<br>
for turbo_lanczos.x<br>
<br>
&lr_input<br>
restart=.false.<br>
restart_step=500<br>
prefix='na2'<br>
outdir='/'<br>
/<br>
&lr_control<br>
itermax=1000<br>
ipol=4<br>
/<br>
<br>
for turbo_spectrum.x<br>
<br>
&lr_input<br>
prefix = 'na2'<br>
outdir = '/'<br>
itermax = 1000<br>
itermax0 = 1000<br>
extrapolation = 'no'<br>
omegmax = 5<br>
delta_omeg = 0.001d0<br>
omeg = 0.d0<br>
ipol = 4<br>
epsil = 0.002d0<br>
/<br>
<br>
Many thanks.<br>
<br>
Best regards,<br>
<br>
Yusen<br>
<pre class="moz-signature" cols="72">--
Graduate student
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan</pre>
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