[Pw_forum] Error in turbu_spectrum.x

[dario rocca]

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 <hu203 at 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-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
>
> web; http://emps.exeter.ac.uk/renewable-energy/staff/hu203
>
>
>
> *From:* pw_forum-bounces at pwscf.org [mailto:pw_forum-bounces at pwscf.org
> <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>
> *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> 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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