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 <[email protected]> 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 > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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