[Pw_forum] Error in turbu_spectrum.x

Ullah, Habib hu203 at exeter.ac.uk
Thu Aug 18 23:49:43 CEST 2016


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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