[Pw_forum] Error in turbu_spectrum.x

[dario rocca]

Dear Ullah,
you are mentioning an error in the postprocessing. Did you generate at
least 450 Lanczos iterations with the turbo_lanczos.x code?
Best,
Dario

On Thu, Aug 18, 2016 at 2:49 PM, Ullah, Habib <hu203 at exeter.ac.uk> wrote:

> 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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