Dear All,
I'm doing simulation for the absorption spectrum of CH4 using;
turbo_spectrum.x. I read the paper provided in the TDDFPT section of QE
(turboTDDFT - a code for the simulation of molecular spectra using the
Liouville-Lanczos approach to time-dependent density-functional perturbation
theory). However, I am getting an error in the running of turbo_spectrum.x (see
output below).
Parallel version (MPI), running on 7 processors
R & G space division: proc/nbgrp/npool/nimage = 7
Reading 5 Lanczos steps for direction 1
450 steps will be considered
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
Error in routine tddfpt_calculate_spectrum (1):
Error in Itermax0
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
I read the forum but could not found similar issue that is why posting.
My input is!
&lr_input
prefix='ch4',
outdir='/home/ISAD/hu203/habib/espresso-5.0.3/TDDFPT/Examples/CH4/',
itermax=10000
itermax0=450
extrapolation="osc"
epsil=0.01
end=3.50d0
increment=0.001d0
start=0.0d0
ipol=4
/
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