[Pw_forum] About the output of tddft

shuai zhao-shuai at edu.life.kyutech.ac.jp
Wed Jul 30 09:27:24 CEST 2014

Dear all,

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.

for turbo_lanczos.x


for turbo_spectrum.x

     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,


Graduate student
Graduate School of Life Science and Systems Engineering
Kyushu Institute of Technology, Japan

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