Dear Ullah, I use Gnuplot or Xmgrace but it's a matter of taste. Just be careful that the first column contains text Best, Dario
On Fri, Aug 19, 2016 at 3:23 AM, Ullah, Habib <hu...@exeter.ac.uk> wrote: > 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-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org] *On > Behalf Of *Ullah, Habib > *Sent:* 19 August 2016 0:13 > > *To:* PWSCF Forum <pw_forum@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; hu...@exeter.ac.uk > > web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203 > > > > *From:* pw_forum-boun...@pwscf.org [mailto:pw_forum-boun...@pwscf.org > <pw_forum-boun...@pwscf.org>] *On Behalf Of *dario rocca > *Sent:* 18 August 2016 11:05 PM > *To:* PWSCF Forum <pw_forum@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 <hu...@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 > / > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum@pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum >
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