[Pw_forum] Error in turbu_spectrum.x

[Ullah, Habib]

Hi,
Thanks Dario, and I solved the issue. Actually, in the case of CH4, I generated only five Lanczos iteration when open the CH4.tddfpt-st-out.
     Lanczos iteration:        5   Pol:1
     lr_apply_liouvillian: not applying interaction
     alpha(00000005)= 0.000000000000000E+00
     beta (00000005)= 0.121609176647445E+02
     gamma(00000005)= 0.121609176647445E+02
     z1=       1  0.000000000000000E+00  0.000000000000000E+00
    End of Lanczos iterations
     Finished linear response calculation...
But for the Benzene, I generated 1500, and got Benzene.plot by execution of turbo_spectrum.x. Which software will be best for plotting? I tried with excel but could not plot.
Kind regards
Habib
From: pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org] On Behalf Of Ullah, Habib
Sent: 19 August 2016 0:13
To: PWSCF Forum <pw_forum at pwscf.org>
Subject: Re: [Pw_forum] Error in turbu_spectrum.x

Dear Dario,
Thanks for yor reply, actually for the first time I am doing this simulations, please kindly have a look on the attached snapshot of my directory. I think, I did not generate at least 450 Lanczos iterations, I don’t have an idea how to do? But first I run the PW.x, successfully followed by turbo_lanczos.x (stage one) and then again the stage 2, and finally, got error in the turbo_spectrum.x.
Kind Regards
Habib Ullah
Ph.D Student in Renewable Energy,
Environment and Sustainability Institute,
College of Engineering, Mathematics and Physical Science,
University of Exeter,
Penryn Campus, Penryn, TR10 9FE, UK
phone; +44(0)1326259320
Phone +44 (0) 7540652183
Email; hu203 at exeter.ac.uk<mailto:hu203 at exeter.ac.uk>
web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203

From: pw_forum-bounces at pwscf.org<mailto:pw_forum-bounces at pwscf.org> [mailto:pw_forum-bounces at pwscf.org] On Behalf Of dario rocca
Sent: 18 August 2016 11:05 PM
To: PWSCF Forum <pw_forum at pwscf.org<mailto:pw_forum at pwscf.org>>
Subject: Re: [Pw_forum] Error in turbu_spectrum.x

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<mailto: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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